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Fundamental and Computational Sciences Directorate

Staff information

Fei Gao

Materials Sciences
Scientist
Pacific Northwest National Laboratory
PO Box 999
MSIN: J4-55
Richland, WA 99352
509/371-6490

PNNL Publications

2013

  • Li Y, SY Hu, RO Montgomery, F Gao, and X Sun. 2013. "Phase-field simulations of intragranular fission gas bubble evolution in UO2 under post-irradiation thermal annealing." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 303:62-67.  doi:10.1016/j.nimb.2012.11.028
  • Prange MP, RM Van Ginhoven, N Govind, and F Gao. 2013. "Formation, stability and mobility of self-trapped excitations in NaI and NaI1-xTIx from first principles." Physical Review. B, Condensed Matter and Materials Physics 87(11):Article No. 115101.  doi:10.1103/PhysRevB.87.115101
  • Wang Z, M Gu, Y Zhou, X Zu, JG Connell, J Xiao, DE Perea, LJ Lauhon, J Bang, S Zhang, CM Wang, and F Gao. 2013. "Electron-Rich Driven Electrochemical Solid-State Amorphization in Li-Si Alloys." Nano Letters 13(9):4511-4516.  doi:10.1021/nl402429a
  • Bang J, S Meng, YY Sun, D West, Z Wang, F Gao, and S Zhang. 2013. "Regulating energy transfer of excited carriers and the case for excitation-induced hydrogen dissociation on hydrogenated graphene." Proceedings of the National Academy of Sciences of the United States of America 110(3):908-911.  doi:10.1073/pnas.1210313110
  • Bang J, Z Wang, F Gao, S Meng, and S Zhang. 2013. "Suppression of nonradiative recombination in ionic insulators by defects: Role of fast electron trapping in Tl-doped CsI." Physical Review. B, Condensed Matter and Materials Physics 87(20):205206.  doi:10.1103/PhysRevB.87.205206
  • Campbell LW, and F Gao. 2013. "Excited State Electronic Properties of Sodium Iodide and Cesium Iodide." Journal of Luminescence 137:121-123.  doi:10.1016/j.jlumin.2012.12.058
  • Devanathan R, F Gao, and CJ Sundgren. 2013. "Role of cation choice in the radiation tolerance of pyrochlores." RSC Advances 3(9):2901-2909.  doi:10.1039/C2RA22745B
  • Gu M, Z Wang, JG Connell, DE Perea, LJ Lauhon, F Gao, and CM Wang. 2013. "Electronic Origin For The Phase Transition From Amorphous LixSi To Crystalline Li15Si4 ." ACS Nano 7(7):6303-6309.  doi:10.1021/nn402349j
  • Liang JH, Y Dai, L Yang, SM Peng, KM Fan, XG Long, XS Zhou, X Zu, and F Gao. 2013. "Ab initio study of helium behavior in titanium tritides." Computational Materials Science 69:107-112.  doi:10.1016/j.commatsci.2012.11.033
  • Wang C, Y Zhou, L He, TW Ng, G Hong, QH Wu, F Gao, CS Lee, and W Zhang. 2013. "In situ nitrogen-doped graphene grown from polydimethylsiloxane by plasma enhanced chemical vapor deposition." Nanoscale 5(2):600-605.  doi:10.1039/C2NR32897F
  • Wang Z, X Niu, J Xiao, CM Wang, J Liu, and F Gao. 2013. "First Principles Prediction of Nitrogen-doped Carbon Nanotubes as a High-Performance Cathode for Li-S Batteries." RSC Advances 3(37):16775-16780.  doi:10.1039/C3RA41333K
  • Xiao J, X Yu, J Zheng, Y Zhou, F Gao, X Chen, J Bai, XQ Yang, and J Zhang. 2013. "Interplay between two-phase and solid solution reactions in high voltage spinel cathode material for lithium ion batteries." Journal of Power Sources 242:736-741.  doi:10.1016/j.jpowsour.2013.05.148
  • Zhou Y, P Yang, H Zu, F Gao, and X Zu. 2013. "Electronic Structures and Magnetic Properties of MoS2 Nanostructures: Atomic Defects, Nanoholes, Nanodots and Antidots." Physical Chemistry Chemical Physics. PCCP 15(25):10385-10394.  doi:10.1039/C3CP50381J
  • Zhu ZQ, L Yang, JL Nie, SM Peng, XG Long, XS Zhou, X Zu, and F Gao. 2013. "Ab initio study of He point defects in fcc Au-Ag alloys." Journal of Alloys and Compounds 557:5-10.  doi:10.1016/j.jallcom.2012.12.118

2012

  • Li Y, SY Hu, CH Henager, Jr, H Deng, F Gao, X Sun, and MA Khaleel. 2012. "Computer Simulations of Interstitial Loop Growth Kinetics in irradiated bcc Fe." Journal of Nuclear Materials 427(1-3):259-267.  doi:10.1016/j.jnucmat.2012.05.004
  • Li Y, SY Hu, R Montgomery, F Gao, X Sun, M Tonks, B Biner, P Millet, V Tikare, B Radhakrishnan, and D Andersson . 2012. Mesoscale Benchmark Demonstration Problem 1: Mesoscale Simulations of Intra-granular Fission Gas Bubbles in UO2 under Post-irradiation Thermal AnnealingPNNL-21295, Pacific Northwest National Laboratory, Richland, WA. 
  • Li Y, SY Hu, RO Montgomery, F Gao, and X Sun. 2012. Enhanced Generic Phase-field Model of Irradiation Materials: Fission Gas Bubble Growth Kinetics in Polycrystalline UO2PNNL-21417, Pacific Northwest National Laboratory, Richland, WA. 
  • Biner B, M Tonks, PC Millett, Y Li, SY Hu, F Gao, X Sun, E Martinez, and D Anderson. 2012. PROGRESS ON GENERIC PHASE-FIELD METHOD DEVELOPMENTPNNL-21811, Pacific Northwest National Laboratory, Richland, WA. 
  • Chen D, F Gao, M Dong, and B Liu. 2012. "Migration of point defects and a defect pair in zinc oxide using the dimer method." Journal of Materials Research 27(17):2241-2248.  doi:10.1557/jmr.2012.153
  • Chen RC, L Yang, Y Dai, ZQ Zhu, SM Peng, XG Long, F Gao, and X Zu. 2012. "Ab initio study of H and He migrations in ß-phase Sc, Y, and Er hydrides." Chinese Physics B. 21(5):Article No. 056601.  doi:10.1088/1674-1056/21/5/056601
  • Ding F, W Xu, Y Shao, X Chen, Z Wang, F Gao, X Liu, and J Zhang. 2012. "H+ diffusion and electrochemical stability of Li1+x+yAlxTi2-xSiyP3-yO12 glass in aqueous Li/air battery electrolytes." Journal of Power Sources 214:292-297.  doi:10.1016/j.jpowsour.2012.04.058
  • Gao F, HY Xiao, Y Zhou, R Devanathan, SY Hu, Y Li, X Sun, and MA Khaleel. 2012. "Ab Initio Study of Defect Properties in YPO4." Computational Materials Science 54:170-175.  doi:10.1016/j.commatsci.2011.10.005
  • Gu M, I Belharouak, A Genc, Z Wang, D Wang, K Amine, F Gao, G Zhou, S Thevuthasan, DR Baer, J Zhang, ND Browning, J Liu, and CM Wang. 2012. "Conflicting Roles Of Nickel In Controlling Cathode Performance In Lithium-ion Batteries." Nano Letters 12(10):5186-5191.  doi:10.1021/nl302249v
  • Henager CH, Jr, F Gao, SY Hu, G Lin, EJ Bylaska, and N Zabaras. 2012. Simulating Interface Growth and Defect Generation in CZT - Simulation State of the Art and Known GapsPNNL-22055, Pacific Northwest National Laboratory, Richland, WA. 
  • Hu SY, CH Henager, Jr, Y Li, F Gao, X Sun, and MA Khaleel. 2012. "Evolution kinetics of interstitial loops in irradiated materials: a phase-field model." Modelling and Simulation in Materials Science and Engineering 20(1):Article No. 015011.  doi:10.1088/0965-0393/20/1/015011
  • Li X, X Shu, Y Liu, Y Yu, F Gao, and GH Lu. 2012. "Analytical W-He and H-He interatomic potentials for a W-H-He system ." Journal of Nuclear Materials 426(1-3):31-37.  doi:10.1016/j.jnucmat.2012.03.039
  • Tschopp MA, KN Solanki, F Gao, X Sun, MA Khaleel, and M Horstemeyer. 2012. "Probing grain boundary sink strength at the nanoscale: Energetics and length scales of vacancy and interstitial absorption by grain boundaries in a-Fe." Physical Review. B, Condensed Matter and Materials Physics 85(6):Article No. 064108.  doi:10.1103/PhysRevB.85.064108
  • Tschopp MA, KN Solanki, MI Baskes, F Gao, X Sun, and M Horstemeyer. 2012. "Generalized framework for interatomic potential design: Application to Fe-He system." Journal of Nuclear Materials 425(1-3):22-32.  doi:10.1016/j.jnucmat.2011.08.003
  • Wang CM, X Li, Z Wang, W Xu, J Liu, F Gao, L Kovarik, J Zhang, J Howe, DJ Burton, Z Liu, X Xiao, S Thevuthasan, and DR Baer. 2012. "In Situ TEM Investigation of Congruent Phase Transition and Structural Evolution of Nanostructured Silicon/Carbon Anode for Lithium Ion Batteries." Nano Letters 12(3):1624-1632.  doi:10.1021/nl204559u
  • Wang Z, Y Zhou, J Bang, MP Prange, S Zhang, and F Gao. 2012. "Modification of Defect Structures in Graphene by Electron Irradiation: Ab Initio Molecular Dynamics Simulations." Journal of Physical Chemistry C 116(30):16070-16079.  doi:10.1021/jp303905u
  • Wang Z, Y Zhou, Y Zhang, and F Gao. 2012. "Band-Gap Engineering of Carbon Nanotubes with Grain Boundaries." Journal of Physical Chemistry C 116(3):2271-2277.  doi:10.1021/jp208229b
  • Wang Z, YL Xie, LW Campbell, F Gao, and SN Kerisit. 2012. "Monte Carlo simulations of electron thermalization in alkali iodide and alkaline-earth fluoride scintillators ." Journal of Applied Physics 112(1):014906 .  doi:10.1063/1.4736088
  • Zhou Y, Z Wang, P Yang, and F Gao. 2012. "Novel Electronic and Magnetic Properties of Graphene Nanoflakes in a Boron Nitride Layer." Journal of Physical Chemistry C 116(13):7581-7586.  doi:10.1021/jp300593q
  • Zhou Y, Z Wang, JL Nie, P Yang, X Sun, MA Khaleel, X Zu, and F Gao. 2012. "Vacancies in fully hydrogenated boron nitride layer: implications for functional nanodevices." Physica Status Solidi. Rapid Research Letters 6(3):105-107.  doi:10.1002/pssr.201105513
  • Zhou Y, Z Wang, P Yang, X Sun, X Zu, and F Gao. 2012. "Hydrogenated Graphene Nanoflakes: Semiconductor to Half-Metal Transition and Remarkable Large Magnetism." Journal of Physical Chemistry C 116(9):5531-5537.  doi:10.1021/jp300164b
  • Zhou Y, Z Wang, P Yang, X Zu, and F Gao. 2012. "Electronic and Optical Properties of Two-dimensional Covalent Organic Frameworks." Journal of Materials Chemistry 22(33):16964-16970.  doi:10.1039/c2jm32321d
  • Zhou Y, Z Wang, P Yang, X Zu, L Yang, X Sun, and F Gao. 2012. "Tensile Strain Switched Ferromagnetism in Layered NbS2 and NbSe2 ." ACS Nano 6(11):9727-9736.  doi:10.1021/nn303198w

2011

  • Gao F, H Deng, HL Heinisch, and RJ Kurtz. 2011. "A new Fe-He interatomic potential based on ab initio calculations in a-Fe." Journal of Nuclear Materials 418(1-3):115-120.  doi:10.1016/j.jnucmat.2011.06.008
  • Li Y, SY Hu, X Sun, F Gao, CH Henager, Jr, and MA Khaleel. 2011. "Phase-field modeling of void evolution and swelling in materials under irradiation." Science China. Physics, Mechanics & Astronomy 54(5):856-865.  doi:10.1007/s11433-011-4316-y
  • Wang Z, S Xue, J Li, and F Gao. 2011. "First principles study of p-type doping in SiC nanowires: role of quantum effect ." Journal of Nanoparticle Research 13(7):2887-2892.  doi:10.1007/s11051-010-0177-y
  • Chen D, W Hu, F Gao, H Deng, and L Sun. 2011. "Tungsten Cluster Migration on Nanoparticles: Minimum Energy Pathway and Migration Mechanism." The European Physical Journal. B. 80(1):31-40. 
  • Deng H, F Gao, HL Heinisch, and RJ Kurtz. 2011. "Diffusion of He Interstitials and He Clusters in a-Fe." Chapter 6.1 in Fusion Reactor Materials Program Semiannual Progress Report for Period Ending December 31, 2010, vol. 49, DOE/ER-0313/49, ed. FW Wiffen, R Godfrey and B Waddell, pp. 58-65.  Oak Ridge National Laboratory, Oak Ridge, TN. 
  • Devanathan R, F Gao, and X Sun. 2011. Challenges in Modeling the Degradation of Ceramic Waste FormsPNNL-20738, Pacific Northwest National Laboratory, Richland, WA. 
  • Gao F, HY Xiao, and WJ Weber. 2011. "Ab initio molecular dynamics simulations of low energy recoil events in ceramics ." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 269(14):1693-1697.  doi:10.1016/j.nimb.2011.01.131
  • Gao F, YL Xie, SN Kerisit, LW Campbell, and WJ Weber. 2011. "Yield, variance and spatial distribution of electron-hole pairs in CsI." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 652(1):564-567.  doi:10.1016/j.nima.2010.08.063
  • Heinisch HL, RJ Kurtz, and F Gao. 2011. "THE EFFECTS OF GRAIN BOUNDARIES ON RADIATION DAMAGE PRODUCTION BY DISPLACEMENT CASCADES IN a-Fe." In Fusion Materials Semiannual Progress Report for the Period Ending December 31, 2011, vol. 51; DOE/ER-0313/51, pp. 116-118.  Department of Energy, Oak Ridge, TN. 
  • Li DF, B Deng, S Xue, Z Wang, and F Gao. 2011. "Dual-donor codoping approach to realize low-resistance n-type ZnS semiconductor." Applied Physics Letters 99(5):Art. No. 052109.  doi:10.1063/1.3624531
  • Li X, X Shu, Y Liu, F Gao, and GH Lu. 2011. "Modified analytical interatomic potential for a W-H system with defects." Journal of Nuclear Materials 408(1):12-17.  doi:10.1016/j.jnucmat.2010.10.020
  • Li Y, R Chen, SM Peng, XG Long, Z Wu, F Gao, and X Zu. 2011. "First-principles study of He point-defects in HCP rare-earth metals." Science China. Physics, Mechanics & Astronomy 54(5):827-830.  doi:10.1007/s11433-011-4310-4
  • Peng SM, L Yang, XG Long, H Shen , QQ Sun, X Zu, and F Gao. 2011. "Bond-Order Potential for Erbium-Hydride System." Journal of Physical Chemistry C 115(50):25097-25104.  doi:10.1021/jp2090523
  • Tschopp MA, M Horstemeyer, F Gao, X Sun, and MA Khaleel. 2011. "Energetic driving force for preferential binding of self-interstitial atoms to Fe grain boundaries over vacancies." Scripta Materialia 6(9):908-911 .  doi:10.1016/j.scriptamat.2011.01.031
  • Wang L, W Hu, H Deng, S Xiao, J Yang, F Gao, HL Heinisch, and S Hu. 2011. "Helium nanobubble release from Pd surface: An atomic simulation." Journal of Materials Research 26(3):416-423.  doi:10.1557/jmr.2010.49
  • Wang Z, YL Xie, BD Cannon, LW Campbell, F Gao, and SN Kerisit. 2011. "Computer Simulation of Electron Thermalization in CsI and CsI(Tl)." Journal of Applied Physics 110(6):Article No. 064903.  doi:10.1063/1.3632969
  • Yang L, SM Peng, XG Long, F Gao, HL Heinisch, RJ Kurtz, and XT Zu. 2011. "Ab initio study of stability and migration of H and He in hcp-Sc." Journal of Physics. Condensed Matter 23(3):035701.  doi:10.1088/0953-8984/23/3/035701
  • Zhou HB, YL Liu, C Duan, S Jin, Y Zhang, F Gao, X Shu, and GH Lu. 2011. "Effect of vacancy on the sliding of an iron grain boundary." Journal of Applied Physics 109(11):Article No. 113512.  doi:10.1063/1.3593182
  • Zhou Y, P Yang, X Sun, Z Wang, XT Zu, and F Gao. 2011. "First-principles study of the noble metal-doped BN layer." Journal of Applied Physics 109(8):Article No. 084308.  doi:10.1063/1.3569725
  • Zhou Y, P Yang, Z Wang, HY Xiao, XT Zu, X Sun, MA Khaleel, and F Gao. 2011. "Functionalized Graphene Nanoroads for Quantum Well Device." Applied Physics Letters 98(9):093108.  doi:10.1063/1.3560981
  • Zhou Y, P Yang, Z Wang, XT Zu, HY Xiao, X Sun, MA Khaleel, and F Gao. 2011. "Electronic and magnetic properties of substituted BN sheets: A density functional theory study ." Physical Chemistry Chemical Physics. PCCP 13(16):7378-7383.  doi:10.1039/C0CP02001J
  • Zhou Y, XT Zu, and F Gao. 2011. "Substrate-induced magnetism in BN layer: A first-principles study." Solid State Communications 151(12):883-886.  doi:10.1016/j.ssc.2011.04.001
  • Zhou Y, Z Wang, P Yang, X Zu, HY Xiao, X Sun, MA Khaleel, and F Gao. 2011. "Electronic and magnetic properties of C-adsorbed graphene: a first-principles study ." Physical Chemistry Chemical Physics. PCCP 13(37):16574-16578.  doi:10.1039/C1CP20482C

2010

  • Gao F, D Chen, W Hu, and WJ Weber. 2010. "Energy Dissipation and Defect Generation for Nanocrystalline Silicon Carbide." Physical Review. B, Condensed Matter and Materials Physics 81(18):Article No.184101.  doi:10.1103/PhysRevB.81.184101
  • Gao F. 2010. "Computer Simulation Methods for Defect Configurations and Nanoscale Structures." In Ion Beams in Nanoscience and Technology, ed. R. Hellborg, H. J. Whitlow, and Y. Zhang, pp. 107-127.  Springer, Berlin, Germany. 
  • Gao F. 2010. "Interatomic Potential ." In Ion Beams in Nanoscience and Technology, ed. R. Hellborg, H. J. Whitlow, and Y. Zhang, pp. 147-149.  Springer, Berlin, Germany. 
  • Li Y, SY Hu, X Sun, F Gao, CH Henager, Jr, and MA Khaleel. 2010. "Phase-field Modeling of Void Migration and Growth Kinetics in Materials under Irradiation and Temperature Field." Journal of Nuclear Materials 407(2):119-125. 
  • Xiao HY, XD Jiang, G Duan, F Gao, XT Zu, and WJ Weber. 2010. "First-principles calculations of pressure-induced phase transformation in AlN and GaN." Computational Materials Science 48(4):768-772.  doi:10.1016/j.commatsci.2010.03.028
  • Xiao HY, F Gao, and WJ Weber. 2010. "Threshold displacement energies and defect formation energies in Y2Ti2O7." Journal of Physics. Condensed Matter 22(41):Article No.: 415801.  doi:10.1088/0953-8984/22/41/415801
  • Xiao HY, FX Zhang, F Gao, M Lang, RC Ewing, and WJ Weber. 2010. "Zirconate pyrochlores under high pressure." Physical Chemistry Chemical Physics. PCCP 12(39):12472-12477.  doi:10.1039/c0cp00278j
  • Chen D, F Gao, W Hu, SY Hu, D Terentyev, X Sun, HL Heinisch, CH Henager, Jr, and MA Khaleel. 2010. "Migration of Cr-Vacancy Clusters and Interstitial Cr in Alpha-Fe using the Dimer Method." Physical Review. B, Condensed Matter 81(6):Article Number: 064101.  doi:10.1103/PhysRevB.81.064101
  • Dai Y, L Yang, SM Peng, XG Long, F Gao, and XT Zu. 2010. "Ab initio Study of He Stability in hcp-Ti ." Chinese Physics Letters 27(12):123102.  doi:10.1088/0256-307X/27/12/123102
  • Deng H, X Xiang, WG Zheng, XD Yuan, SY Wu, XD Jiang, F Gao, XT Zu, and K Sun. 2010. "Theory of absorption rate of carriers in fused silica under intense laser irradiation." Journal of Applied Physics 108(10):103116.  doi:10.1063/1.3512963
  • Heinisch HL, F Gao, and RJ Kurtz. 2010. "Atomic-scale Modeling of Interactions of Helium, Vacancies and Helium-vacancy Clusters with Screw Dislocations in Alpha-Iron." Philosophical Magazine. Structure and Properties of Condensed Matter 90(7-8):885 - 895.  doi:10.1080/14786430903294932
  • Hu SY, Y Li, X Sun, F Gao, R Devanathan, CH Henager, Jr, and MA Khaleel. 2010. "Application of Phase-field Method in Predicting Gas Bubble Microstructure Evolution in Nuclear Fuels." International journal of materials research 10(4):515-522. 
  • Li DF, ZC Guo, HY Xiao, XT Zu, and F Gao. 2010. "Stability of S and Se induced reconstructions on GaP(001)(2x1) surface." Physica B Condensed Matter 405(20):4262-4266.  doi:10.1016/j.physb.2010.07.021
  • Li D, Z Wang, and F Gao. 2010. "First-principles study of the electronic properties of wurtzite, zinc-blende, and twinned InP nanowires." Nanotechnology 21(50):Art. No. 505709.  doi:10.1088/0957-4484/21/50/505709
  • Li Z, S Wang, Z Wang, XT Zu, F Gao, and WJ Weber. 2010. "Mechanical behavior of twinned SiC nanowires under combined tension-torsion and compression-torsion strain." Journal of Applied Physics 108(1):Art. No. 013504.  doi:10.1063/1.3456002
  • Wang Z, C Zhang, J Li, F Gao, and WJ Weber. 2010. "First principles study of electronic properties of gallium nitride nanowires grown along different crystal directions." Computational Materials Science 50(2):Pages 344-348 .  doi:10.1016/j.commatsci.2010.08.024
  • Wang Z, J Li, F Gao, and WJ Weber. 2010. "Charge Separation of Wurtzite/Zinc-blende Heterojunction GaN Nanowires ." Chemphyschem 11(15):3329-3332.  doi:10.1002/cphc.201000244
  • Wang Z, J Li, F Gao, and WJ Weber. 2010. "Codoping of magnesium with oxygen in gallium nitride nanowires." Applied Physics Letters 96(10):Article No. 103112.  doi:10.1063/1.3318462
  • Wang Z, J Li, F Gao, and WJ Weber. 2010. "Defects in gallium nitride nanowires: first principles calculations." Journal of Applied Physics 108(4):Article No. 044305.  doi:10.1063/1.3476280
  • Wang Z, J Li, F Gao, and WJ Weber. 2010. "Tensile and compressive mechanical behavior of twinned silicon carbide nanowires." Acta materialia 58(6):1963-1971.  doi:10.1016/j.actamat.2009.11.039
  • Watanabe Y, K Morishita, A Kohyama, HL Heinisch, and F Gao. 2010. "Energetics of defects in b-SiC under irradiation." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):3223-3226 .  doi:10.1016/j.nimb.2009.06.062
  • Weber WJ, and F Gao. 2010. "Irradiation-induced defect clustering and amorphization in silicon carbide." Journal of Materials Research 25(12):2349-2353. 
  • Xiao HY, F Gao, XT Zu, and WJ Weber. 2010. "Ab initio molecular dynamics simulation of structural transformation in zinc blende GaN under high pressure." Journal of Alloys and Compounds 490(1-2):537-540.  doi:10.1016/j.jallcom.2009.10.076
  • Yang L, SM Peng, XG Long, F Gao, HL Heinisch, RJ Kurtz, and XT Zu. 2010. "Ab initio study of intrinsic, H and He point defects in hcp-Er." Journal of Applied Physics 107(5):Article Number: 054903. 
  • Yang L, XT Zu, F Gao, SM Peng, HL Heinisch, XG Long, and RJ Kurtz. 2010. "Dynamic interactions of helium-vacancy clusters with edge dislocations in alpha-Fe." Physica B Condensed Matter 405(7):1754-1758 .  doi:10.1016/j.physb.2010.01.034
  • Zhang Y, W Jiang, CM Wang, F Namavar, PD Edmondson, Z Zhu, F Gao, J Lian, and WJ Weber. 2010. "Grain growth and phase stability of nanocrystalline cubic zirconia under ion irradiation." Physical Review. B, Condensed Matter 82(18):184105:1-7.  doi:10.1103/PhysRevB.82.184105
  • Zhou Y, J Xiao-Dong, Z Wang, HY Xiao, F Gao, and XT Zu. 2010. "Electronic and Magnetic Properties of Metal-Doped BN Sheet: A First-Principles Study." Physical Chemistry Chemical Physics. PCCP 12(27):7588 - 7592.  doi:10.1039/B918183K
  • Zhou Y, X Jiang, G Duan, F Gao, and XT Zu. 2010. "Spin and band-gap engineering in copper-doped BN sheet." Chemical Physics Letters 491(4-6):203-207 .  doi:10.1016/j.cplett.2010.03.085
  • Zhou Y, XT Zu, P Yang, HY Xiao, and F Gao. 2010. "Oxygen-induced magnetic properties and metallic behavior of a BN sheet." Journal of Physics. Condensed Matter 22(46):Paper No. 465303.  doi:10.1088/0953-8984/22/46/465303

2009

  • Gao F, HL Heinisch, and RJ Kurtz. 2009. "Migration of Vacancies, He Interstitials and He-Vacancy Clusters at Grain Boundaries in alpha-Fe ." Journal of Nuclear Materials 386:390-394. 
  • Gao F, HY Xiao, XT Zu, M Posselt, and WJ Weber. 2009. "Defect-Enhanced Charge Transfer by Ion-Solid Interactions in SiC using Large-Scale Ab Initio Molecular Dynamics Simulations." Physical Review Letters 103(2):Article number: 027405.  doi:10.1103/PhysRevLett.103.027405
  • Gao F, WJ Weber, HY Xiao, and XT Zu. 2009. "Formation and properties of defects and small vacancy clusters in SiC: Ab initio calculations ." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):2995-2998.  doi:10.1016/j.nimb.2009.06.018
  • Xiao HY, F Gao, and WJ Weber. 2009. "Ab initio investigation of phase stability of Y2Ti2O7 and Y2Zr2O7 under high pressure." Physical Review. B, Condensed Matter and Materials Physics 80(21):Art. No. 212102.  doi:10.1103/PhysRevB.80.212102
  • Chen D, W Hu, J Yang, H Deng, L Sun, and F Gao. 2009. "Diffusion of tungsten clusters on tungsten (110) surface." The European Physical Journal. B. 68(4):479-485. 
  • Heinisch HL, F Gao, and RJ Kurtz. 2009. "Modeling the Interaction of Helium with Dislocations and Grain Boundaries in Alpha-Iron." In Effects of Radiation on Materials: 23rd International Symposium: ASTM Special Technical Publication, vol. 1492, pp. 190-196.  ASTM International, West Conshohocken, PA. 
  • Kerisit SN, KM Rosso, BD Cannon, F Gao, and YL Xie. 2009. "Computer Simulation of the Light Yield Nonlinearity of Inorganic Scintillators." Journal of Applied Physics 105(11):Art. No. 114915. 
  • Kuchibhatla SVNT, P Nachimuthu, F Gao, W Jiang, V Shutthanandan, MH Engelhard, S Seal, and S Thevuthasan. 2009. "Growth-Rate Induced Epitaxial Orientation of CeO2 on Al2O3(0001)." Applied Physics Letters 94(20):204101:1-3.  doi:10.1063/1.3139073
  • Lai W, JJ Yu, F Gao, and DJ Bacon. 2009. "Computer simulation of sputtering at the low index (1 0 0), (1 1 0) and (1 1 1) surfaces of Ni3Al in a STEM." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):3076-3079. 
  • Li X, F Gao, and GH Lu. 2009. "Molecular dynamics simulation of interaction of H with vacancy in W." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):3197-3199. 
  • Morishita K, Y Watanabe, A Kohyama, HL Heinisch, and F Gao. 2009. "Nucleation and growth of vacancy clusters in ß-SiC during irradiation." Journal of Nuclear Materials 386:30-32. 
  • Nie JL, HJ Xiao, F Gao, and XT Zu. 2009. "Electronic and Magnetic Properties of Al Adsorption on a-Uranium(001) Surface: Ab Initio Calculations." Journal of Alloys and Compounds 476(1-2):675-682. 
  • Wang Z, F Gao, J Li , XT Zu, and WJ Weber. 2009. "Controlling Electronic Structures by Irradiation in Single-walled SiC Nanotubes: A First-Principles Molecular Dynamics Study." Nanotechnology 20(7):Art. No. 075708.  doi:10.1088/0957-4484/20/7/075708
  • Wang Z, F Gao, JINGBO Li, XT Zu, and WJ Weber. 2009. "Stone-Wales Defects Created by Low Energy Recoils in Single-walled Silicon Carbide Nanotubes." Journal of Applied Physics 106(8):Art. No. 084305.  doi:10.1063/1.3238307
  • Wang Z, S Wang, J Li, F Gao, and WJ Weber. 2009. "Structure and electronic properties of saturated and unsaturated gallium nitride nanotubes." Journal of Physical Chemistry C 113(44):19281-19285.  doi:10.1021/jp907657z
  • Watanabe Y, K Morishita, A Kohyama, HL Heinisch, and F Gao. 2009. "DEFECT PROPERTIES IN beta-SiC UNDER IRRADIATION-FORMATION ENERGY OF INTERSTITIAL CLUSTERS ." Fusion Science and Technology 56(1):328-330. 
  • Xiao HJ, F Gao, XT Zu, and WJ Weber. 2009. "Ab initio molecular dynamics simulation of pressure-induced zinc blende to rocksalt phase transition in SiC." Journal of Physics. Condensed matter 21(24):Article Number: 123527. 
  • Xiao HY, F Gao, XT Zu, and WJ Weber. 2009. "Threshold displacement energy in GaN; Ab initio molecular dynamics study." Journal of Applied Physics 105(12):123527, 1-5.  doi:10.1063/1.3153277
  • Yang L, XT Zu, F Gao, HL Heinisch, and RJ Kurtz. 2009. "Effects of Fe-He potential on primary damage formation in Fe-1% He." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 267(18):3046-3049. 
  • Zhang ZL, HY Xiao, XT Zu, F Gao, and WJ Weber. 2009. "First-principles calculation of structural and energetic properties for A2Ti2O7 (A =Lu, Er, Y, Gd, Sm, Nd, La)." Journal of Materials Research 24(4):1335-1341. 
  • Zhou Y, XT Zu, F Gao, HF Lv, and HJ Xiao. 2009. "Adsorption-induced magnetic properties and metallic behavior of graphene." Applied Physics Letters 95(12):Article: 123119 .  doi:10.1063/1.3236783
  • Zhou Y, XT Zu, F Gao, HY Xiao, and HF Lv. 2009. "Electronic and magnetic properties of graphene absorbed with S atom: A first-principles study." Journal of Applied Physics 105(10):Article No.104311 . 
  • Zhou Y, XT Zu, F Gao, JL Nie, and HY Xiao. 2009. "Adsorption of hydrogen on boron-doped graphene: A first-principles prediction." Journal of Applied Physics 105(1):014309.  doi:10.1063/1.3056380
  • Zhou Y, XT Zu, J Ni, and F Gao. 2009. "Adsorption of O on Mo(110) surface from first-principles calculation." The European Physical Journal. B. 67(1):27-34. 
  • Zu XT, L Yang, F Gao, SM Peng, HL Heinisch, XG Long, and RJ Kurtz. 2009. "Properties of Helium Defects in BCC and FCC Metals Investigated with Density Functional Theory." Physical Review. B, Condensed Matter 80(5):icle Number: 054104 . 

2008

  • Gao F, LW Campbell, YL Xie, R Devanathan, AJ Peurrung, and WJ Weber. 2008. "Electron-Hole Pairs Created by Photons and Intrinsic Properties in Detector Materials." IEEE Transactions on Nuclear Science 55(3):1079-1085.  doi:10.1109/TNS.2007.908917
  • Gao F, Y Zhang, M Posselt, and WJ Weber. 2008. "Computational Study of Anisotropic Epitaxial Recrystallization in 4H-SiC." Journal of Physics. Condensed matter 20(12):Art. No. 125203.  doi:10.1088/0953-8984/20/12/125203
  • Chen ZJ, HY Xiao, X Zu, L Wang, F Gao, J Lian, and RC Ewing. 2008. "Structural and bonding properties of stannate pyrochlores: a density functional theory investigation ." Computational Materials Science 42(4):653-658.  doi:10.1016/j.commatsci.2007.09.019
  • Chen ZJ, HY Xiao, XT Zu, and F Gao. 2008. "First-principles calculation of defect formation energies and electronic properties in stannate pyrochlores." Journal of Applied Physics 104(9):Article number: 093702. 
  • Heinisch HL, F Gao, and RJ Kurtz. 2008. "Interaction Of Vacancies And Helium Atoms With A/2 <111> Screw Dislocations In ?-Fe." In Fusion Materials Semiannual Progress Report for the period ending December 31, 2007, DOE/ER-313/43, pp. 182-185.  Ok Ridge National Laboratory, Oak Ridge, TN. 
  • Kurtz RJ, HL Heinisch, and F Gao. 2008. "Interaction of HEnVm Clusters with Coherent and Semicoherent Fe/Cu Interfaces." In Fusion Materials Semiannual Report (DOE/ER-313/43) covers the period from July 1 to December 31, 2007, vol. 43, pp. 175-181.  Fusion Materials Semiannual Report, Richland, WA. 
  • Kurtz RJ, HL Heinisch, and F Gao. 2008. "Modeling of He - Defect Interactions in Ferritic Alloys for Fusion." Journal of Nuclear Materials 382(2-3):134-142. 
  • Li DF, HY Xiao, XT Zu, and F Gao. 2008. "First-principles study of sulfur passivation of GaP(001) surfaces at one-monolayer coverage." Solid State Communications 147(3-4):141-145.  doi:10.1016/j.ssc.2008.04.039
  • Nie JL, HY Xiao, XT Zu, and F Gao. 2008. "Hydrogen Adsorption, Dissociation and Diffusion on the a-U(001) Surface." Journal of Physics. Condensed matter 20(44):445001.  doi:10.1088/0953-8984/20/44/445001
  • Posselt M, F Gao, and H Bracht. 2008. "Correlation between self-diffusion in Si and the migration mechanisms of vacancies and self-interstitials: An atomistic study." Physical Review. B, Condensed Matter 78:035208.  doi:10.1103/PhysRevB.78.035208
  • Pu J, L Yang, F Gao, HL Heinisch, RJ Kurtz, and XT Zu. 2008. "Interaction of displacement cascade with helium bubbles in alpha-iron: Computer simulation." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 266(18):3993-3999.  doi:10.1016/j.nimb.2008.07.017
  • Wang Z, F Gao, X Zu, and WJ Weber. 2008. "Physical Properties of GaN Nanotubes as Revealed by Computer Simulation." Chapter 5 in One-Dimensional Nanostructures, Lecture Notes in Nanoscale Science and Technology, vol. 3, ed. Zhiming M. Wang, pp. 97-126.  Springer, New York, NY. 
  • Wang Z, X Zu, L Yang, F Gao, and WJ Weber. 2008. "Molecular dynamics simulation on the buckling behavior of GaN nanowires under uniaxial compression." Physica. E, Low-dimensional systems & nanostructures 40(3):561-566.  doi:10.1016/j.physe.2007.08.040
  • Wang Z, XT Zu, F Gao, and WJ Weber. 2008. "Atomistic Level Studies on the Tensile Behavior of GaN Nanotubes under Uniaxial Tension." The European Physical Journal. B. 61(4):413-418.  doi:10.1140/epjb/e2008-00091-3
  • Wang Z, XT Zu, F Gao, and WJ Weber. 2008. "Atomistic simulations of the mechanical properties of silicon carbide nanowires." Physical Review. B, Condensed Matter and Materials Physics 77(22):224113, 1-10.  doi:10.1103/PhysRevB.77.224113
  • Wang Z, XT Zu, F Gao, and WJ Weber. 2008. "Mechanical behavior of gallium nitride nanotubes under combined tension-torsion: An atomistic simulation." Journal of Applied Physics 103(1):013505, (3 pages).  doi:10.1063/1.2828169
  • Wang Z, XT Zu, F Gao, and WJ Weber. 2008. "Nanomechanical Behavior of Single Crystalline SiC Nanotubes Revealed by Molecular Dynamics Simulations." Journal of Applied Physics 104(9):093506.  doi:10.1063/1.3005979
  • Wang Z, XT Zu, HY Xiao, F Gao, and WJ Weber. 2008. "Tuning the band structures of single walled silicon carbide nanotubes with uniaxial strain: a first principles study." Applied Physics Letters 92(18):183116.  doi:10.1063/1.2924307
  • Wang Z, XT Zu, L Yang, F Gao, and WJ Weber. 2008. "Buckling of GaN nanotubes under uniaxial compression." Solid State Communications 146(7-8):293-297.  doi:10.1016/j.ssc.2008.03.004
  • Wang Z, XT Zu, L Yang, F Gao, and WJ Weber. 2008. "Orientation and temperature dependence of the tensile behavior of GaN nanowires: an atomistic study." Journal of Materials Science. Materials in Electronics 19(8-9):863-867.  doi:10.1007/s10854-007-9526-8
  • Wang Z, XT Zu, Z Li, and F Gao. 2008. "Amorphous layer coating induced brittle to ductile transition in single crystalline SiC nanowires: an atomistic simulation." Journal of Physics D. Applied Physics 41(15):155419.  doi:10.1088/0022-3727/41/15/155419
  • Xiao HY, F Gao, LM Wang, XT Zu, Y Zhang, and WJ Weber. 2008. "Structural Phase Transitions in High-Pressure Wurtzite to Rocksalt Phase in GaN and SiC." Applied Physics Letters 92(24):Art. No. 241909.  doi:10.1063/1.2938724
  • Xiao HY, XT Zu, F Gao, and WJ Weber. 2008. "Ab initio calculations of structural and energetic properties of defects in gallium nitride ." Journal of Applied Physics 103(12):123529.  doi:10.1063/1.2947604
  • Xiao HY, XT Zu, F Gao, and WJ Weber. 2008. "First-principles study of energetic and electronic properties of A2Ti2O7 (A=Sm, Gd, Er) pyrochlore." Journal of Applied Physics 104(7):Art. No. 073503.  doi:10.1063/1.2986156
  • Yang L, XT Zu, and F Gao. 2008. "Ab initio study of formation, migration and binding properties of helium-vacancy clusters in aluminum." Physica B Condensed Matter 403(17):2719-2724. 
  • Yang L, XT Zu, Z Wang, F Gao, HL Heinisch, RJ Kurtz, XY Wang, and KZ Liu. 2008. "Multiple-Interactions of Displacement Cascades with He-vacancy Clusters in a-Iron: Computer Simulations." Journal of Nuclear Materials 374(3):437-444.  doi:10.1016/j.jnucmat.2007.09.060
  • Yang L, XT Zu, Z Wang, HT Yang, F Gao, HL Heinisch, and RJ Kurtz. 2008. "Effects of interatomic potential on He bubble creation by cascades in a-iron." Journal of Applied Physics 103(6):Art. No. 063528.  doi:10.1063/1.2902503
  • Zu XT, N Li, and F Gao. 2008. "First-principles study of structural and energetic properties of A2Hf2O7 (A = Dy, Ho, Er) compounds." Journal of Applied Physics 104:Art. No. 043517. 

2007

  • Gao F, HL Heinisch, and RJ Kurtz. 2007. "Diffusion of He Interstitial and di-He Cluster at Grain Boundaries in Alpha-Fe ." Journal of Nuclear Materials 367-370(part 1):446-450. 
  • Gao F, HL Heinisch, and RJ Kurtz. 2007. "Diffusion of He Interstitial and di-He Clusters at Grain Boundaries in alpha-Fe." Journal of Nuclear Materials 367-370(Pt. 1):446-450.  doi:10.1016/j.jnucmat.2007.03.021
  • Gao F, LW Campbell, R Devanathan, YL Xie, LR Corrales, AJ Peurrung, and WJ Weber. 2007. "Monte Carlo Method For Simulating Gamma-Ray Interaction With Materials: A Case Study on Si." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 579(1):292-296.  doi:10.1016/j.nima.2007.04.063
  • Gao F, LW Campbell, R Devanathan, YL Xie, Y Zhang, AJ Peurrung, and WJ Weber. 2007. "Gamma-Ray Interaction in Ge: A Monte Carlo Simulation." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1):286-290.  doi:10.1016/j.nimb.2006.11.031
  • Gao F, Y Zhang, R Devanathan, M Posselt, and WJ Weber. 2007. "Atomistic Simulations of Epitaxial Recrystallization in 4H-SiC along the [0001] Direction." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1):136-140.  doi:10.1016/j.nimb.2006.11.016
  • Rong Z, F Gao, and WJ Weber. 2007. "Monte Carlo Simulations of Defect Recovery within a 10 keV Collision Cascade in 3C-SiC." Journal of Applied Physics 102(10):103508, 1-7.  doi:10.1063/1.2812701
  • Wang Z, X Zu, F Gao, and WJ Weber. 2007. "Atomistic Study of the Melting Behavior of Single Crystalline Wurtzite Gallium Nitride Nanowires." Journal of Materials Research 22(3):742-747.  doi:10.1557/JMR.2007.0095
  • Campbell LW, F Gao, R Devanathan, and WJ Weber. 2007. "Model of Plasmon Decay for Electron Cascade Simulation." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 579(1):454-457.  doi:10.1016/j.nima.2007.04.095
  • Crocombette JP, G Dumazer, NQ Hoang, F Gao, and WJ Weber. 2007. "Molecular Dynamics Modeling of the Thermal Conductivity of Irradiated SiC as a Function of Cascade Overlap." Journal of Applied Physics 101(2):023527.  doi:10.1063/1.2431397
  • Devanathan R, F Gao, and WJ Weber. 2007. "Atomistic modeling of amorphous silicon carbide using a bond-order potential." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1):130-135.  doi:10.1016/j.nimb.2006.11.045
  • Gao F, J Du, EJ Bylaska, M Posselt, and WJ Weber. 2007. "Ab Initio Atomic Simulations of Antisite Pair Recovery in Cubic Silicon Carbide." Applied Physics Letters 90(22):Art. No. 221915.  doi:10.1063/1.2743751
  • Heinisch HL, F Gao, and RJ Kurtz. 2007. "Atomistic Modeling of Helium Interacting with Screw Dislocations in alpha-Fe." Journal of Nuclear Materials 367-370(Pt. 1):311-315.  doi:10.1016/j.jnucmat.2007.03.035
  • Li N, HY Xiao, XT Zu, LM Wang, RC Ewing, J Lian, and F Gao. 2007. "First-principles study of electronic properties of La2Hf2O7 and Gd2Hf2O7." Journal of Applied Physics 102(6):paper #063704.  doi:10.1063/1.2779262
  • Meslin E, CC Fu, A Barbu, F Gao, and F Willaime. 2007. "Theoretical study of atomic transport via interstitials in dilute Fe-P alloys." Physical Review. B, Condensed Matter 75(9):Art. No. 094303. 
  • Pu J, L Yang, X Zu, and F Gao. 2007. "A Molecular dynamics study of helium bubble stability during high-energy displacement cascades in a-iron." Physica B Condensed Matter 398(1):65-70.  doi:10.1016/j.physb.2007.04.091
  • Wang Z, F Gao, JP Crocombette, X Zu, L Yang, and WJ Weber. 2007. "Thermal Conductivity of GaN Nanotubes Simulated by Nonequilibrium Molecular Dynamics." Physical Review. B, Condensed Matter 75(12):Art. No. 153303.  doi:10.1103/PhysRevB.75.153303
  • Wang Z, X Zu, F Gao, and WJ Weber. 2007. "Size dependence of melting of GaN nanowires with triangular cross sections." Journal of Applied Physics 101(4):043511.  doi:10.1063/1.2512140
  • Wang Z, X Zu, F Gao, WJ Weber, and JP Crocombette. 2007. "Atomistic Simulation of the Size and Orientation Dependences of Thermal Conductivity in GaN Nanowires." Applied Physics Letters 90(16):Art. No. 161923.  doi:10.1063/1.2730747
  • Wang Z, X Zu, L Yang, F Gao, and WJ Weber. 2007. "Atomistic Simulations of the Size, Orientation and Temperature Dependence of Tensile Behavior in GaN Nanowires." Physical Review. B, Condensed Matter and Materials Physics 76(4):Art. No. 045310.  doi:10.1103/PhysRevB.76.045310
  • Weber WJ, LR Corrales, R Devanathan, F Gao, and HL Heinisch. 2007. COMPUTER SIMULATION OF RADIATION EFFECTS IN SOLIDS, Proceedings of the Eighth International Conference on Computer Simulations of Radiation Effects in Solids (COSIRES 2006) - Nuclear Instruments and Methods in Physics Research, Section B Vol. 255, Issue 1 (2007).  Elsevier, Amsterdam, Netherlands. 
  • Yang L, XT Zu, HY Xiao, F Gao, HL Heinisch, and RJ Kurtz. 2007. "Defect production and formation of helium-vacancy clusters due to cascades in alpha-iron." Physica B Condensed Matter 391(1):179-185.  doi:10.1016/j.physb.2006.09.017
  • Yang L, XT Zu, HY Xiao, F Gao, HL Heinisch, RJ Kurtz, Z Wang, and KZ Liu. 2007. "Stability of Helium Clusters during Displacement Cascades." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 255(1 (SP ISS)):63-67. 
  • Yang L, XT Zu, Z Wang, F Gao, XY Wang, HL Heinisch, and RJ Kurtz. 2007. "Interaction of helium-vacancy clusters with edge dislocations in a-Fe." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 265(2):541-546.  doi:10.1016/j.nimb.2007.10.007
  • Zhang Y, F Gao, R Devanathan, and WJ Weber. 2007. "A Fast Screening Technique to Evaluate Detector Response." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 579(1):108-112.  doi:10.1016/j.nima.2007.04.019

2006

  • Bylaska EJ, KL Tsemekhman, and F Gao. 2006. "New Development of Self-Interaction Corrected DFT for Extended Systems Applied to the Calculation of Native Defects in 3C-SiC." Physica Scripta T124:86-90. 
  • Gao F, DJ Bacon, W Lai, and RJ Kurtz. 2006. "Low Energy Sputtering Events at Free Surfaces near Anti-Phase and Grain Boundaries in Ni3Al." Philosophical Magazine. Structure and Properties of Condensed Matter 86(27):4243-4258.  doi:10.1080/14786430500409560
  • Gao F, HL Heinisch, and RJ Kurtz. 2006. "Diffusion of He Interstitials in Grain Boundaries in alpha-Fe." Journal of Nuclear Materials 351(1-3):133-140 .  doi:10.1016/j.jnucmat.2006.02.015
  • Gao F, R Devanathan, T Oda, and WJ Weber. 2006. "Development of Partial-Charge Potential for GaN." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 250(1-2):50-53.  doi:10.1016/j.nimb.2006.04.082
  • Gao F, R Devanathan, Y Zhang, M Posselt, and WJ Weber. 2006. "Atomic-Level Simulation of Epitaxial Recrystallization and Phase Transformation in SiC." Journal of Materials Research 21(6):1420-1426.  doi:10.1557/JMR.2006.0176
  • Gao F, Y Zhang, M Posselt, and WJ Weber. 2006. "Atomic-Level Simulations of Epitaxial Recrystallization and Amorphous-to-Crystalline Transition in 4H-SiC." Physical Review. B, Condensed Matter 74(10):104108, 1-9.  doi:10.1103/PhysRevB.74.104108
  • Wang Z, X Zu, F Gao, and WJ Weber. 2006. "Atomic-Level Study of Melting Behavior of GaN Nanotubes." Journal of Applied Physics 100(06):063503, 1-6.  doi:10.1063/1.2345616
  • Wang Z, X Zu, F Gao, and WJ Weber. 2006. "Atomistic Simulation of Brittle to Ductile Transition in GaN Nanotubes." Applied Physics Letters 89(24):243123, 1-3.  doi:10.1063/1.2405879
  • Devanathan R, LR Corrales, F Gao, and WJ Weber. 2006. "Signal Variance in Gamma Ray Detectors - A Review." Nuclear Instruments and Methods in Physics Research. Section A, Accelerators, Spectrometers, Detectors and Associated Equipment 565(2):637-649.  doi:10.1016/j.nima.2006.05.085
  • Heinisch HL, F Gao, and RJ Kurtz. 2006. "Modeling the Interaction of Helium with Dislocations and Grain Boundaries in Alpha-Iron." In Fusion Materials Semiannual Progress Report for the Period Ending June 30, 2006, DOE/ER-0313/40., pp. 147-153  Oaak Ridge National Laboratory, Oak Ridge, TN. 
  • Heinisch HL, F Gao, and RJ Kurtz. 2006. "The Interaction Of Helium Atoms With Screw Dislocations In Alpha-Fe." In Fusion Materials Semiannual Report for the period ending December 31, 2005, DOE-ER-0313/39.  Oak Ridge National Laboratory, Oak Ridge, TN. 
  • Heinisch HL, F Gao, RJ Kurtz, and EA Le. 2006. "Interaction of Helium Atoms with Edge Dislocations in Alpha-Fe." Journal of Nuclear Materials 351(1-3):141-148 .  doi:10.1016/j.jnucmat.2006.02.027
  • Kurtz RJ, F Gao, HL Heinisch, BD Wirth, GR Odette, and T Yamamoto. 2006. "Atomistic Modeliing of the Interactions of He with Nanoclusters in Fe." In Fusion Materials Semiannual Report (DOE/ER-313/39) covers the period from July 1 to December 31, 2005, vol. 39, pp. 167-173.  Fusion Materials Semiannual Report, Richland, WA. 
  • Nie JL, HY Xiao, X Zu, and F Gao. 2006. "First principles calculations on Na and K-adsorbed diamond(100) surface." Chemical Physics 326(2-3):308-314. 
  • Nie JL, HY Xiao, X Zu, and F Gao. 2006. "First-principles study of Sb adsorption on Ag (110)(2x2)." Chemical Physics 326(2-3):583-588. 
  • Posselt M, F Gao, and WJ Weber. 2006. "Atomistic Simulations on the Thermal Stability of the Antisite Pair in 3C- and 4H-SiC." Physical Review. B, Condensed Matter 73(12):125206: 1-8.  doi:10.1103/PhysRevB.73.125206
  • Xiao HY, X Zu, Y Zhang, and F Gao. 2006. "Adsorption of alkali metals on Ge(001)(2x1) surface." Chemical Physics Letters 417(1-3):6-10.  doi:10.1016/j.cplett.2005.09.103
  • Xiao HY, X Zu, Y Zhang, and F Gao. 2006. "Atomic and electronic structures of rubidium adsorption on Si(001)(2 x 1) surface: Comparison with Cs/Si(001) surface." Chemical Physics 323(2-3):383-390.  doi:10.1016/j.chemphys.2005.10.003
  • Yang L, X Zu, HY Xiao, F Gao, HL Heinisch, RJ Kurtz, and KZ Liu. 2006. "Atomistic simulation of helium-defect interaction in alpha-iron." Applied Physics Letters 88(9):Art. No. 091915. 
  • Yang L, X Zu, HY Xiao, F Gao, KZ Liu, HL Heinisch, RJ Kurtz, and SZ Yang. 2006. "Temperature Effects on He bubbles production due to cascades in alpha-iron ." Materials Science and Engineering. A. Structural Materials: Properties, Microstructure and Processing 427(1-2):343-347. 

2005

  • Gao F, and WJ Weber. 2005. "Atomic-Level Computer Simulation of SiC: Defect Accumulation, Mechanical Properties and Defect Recovery." Philosophical Magazine. Structure and Properties of Condensed Matter 85(4-7):509-518. 
  • Gao F, HL Heinisch, RJ Kurtz, YN Osetsky, and RG Hoagland. 2005. "Migration and Directional Change of Interstitial Clusters in a-Fe: Searching for Transition States by the Dimer Method." Philosophical Magazine. Structure and Properties of Condensed Matter 85(4-7):619-627. 
  • Gao F, R Devanathan, Y Zhang, and WJ Weber. 2005. "Annealing Simulations of Nano-Sized Amorphous Structures in SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 228(1-4):282-287. 
  • Devanathan R, F Gao, and WJ Weber. 2005. "Computer Simulation of Displacement Damage in Silicon Carbide." In Materials for Space Applications, November 29-December 3, 2004, Boston, Massachusetts, U.S.A. Materials Research Society Symposium Proceedings, vol. 851, ed. M. Chipara, D. L. Edwards, S. Phillips, and R. Benson, pp. 317-322 .  Materials Research Society, Warrendale, PA. 
  • Gao F, EJ Bylaska, and WJ Weber. 2005. "Defect Properties in GaN: Ab Initio and Empirical Potential Calculations." Materials Science Forum 475-479(1-5):3087-3090. 
  • Maheswaran S, S Thevuthasan, F Gao, V Shutthanandan, CM Wang, and RJ Smith. 2005. "Misfit Dislocations at the Single Crystal Fe2O3/Al2O3 Interface ." Physical Review. B, Condensed Matter and Materials Physics 72(7):Article number 075403.  doi:10.1103/PhysRevB.72.075403
  • Posselt M, F Gao, and D Zwicker. 2005. "Atomistic Study of the Migration of Di- and Tri-Interstitials in Silicon." Physical Review. B, Condensed Matter 71:Article 245202. 
  • Posselt M, F Gao, and D Zwicker. 2005. "Migration of Di- and Tri-Interstitials in Silicon." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 228(1-4):212-217. 
  • Weber WJ, F Gao, R Devanathan, W Jiang, and Y Zhang. 2005. "Defects and Ion-Solid Interactions in Silicon Carbide." Materials Science Forum 475-479(1-5):1345-1350. 
  • Zhang Y, F Gao, W Jiang, DE McCready, and WJ Weber. 2005. "Studies of Damage Accumulation in 4H Silicon Carbide by Ion-Channeling Techniques." Materials Science Forum 475-479(1-5):1341-1344. 

2004

  • Gao F, and WJ Weber. 2004. "Mechanical Properties and Elastic Constants Due to Damage Accumulation and Amorphization in SiC." Physical Review. B, Condensed Matter and Materials Physics 69(22):224108, 1-10. 
  • Gao F, M Posselt, V Belko, Y Zhang, and WJ Weber. 2004. "Structures and Energetics of Defects: A Comparative Study of 3C- and 4H-SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 218:74-79. 
  • Gao F, WJ Weber, M Posselt, and V Belko. 2004. "Atomic Computer Simulations of Defect Migration in 3C and 4H-SiC." Materials Science Forum 457-460(2004):457-460. 
  • Gao F, WJ Weber, M Posselt, and V Belko. 2004. "Atomistic Study of Intrinsic Defect Migration in 3C-SiC." Physical Review. B, Condensed Matter and Materials Physics 69(24):245205, 1-5. 
  • Devanathan R, F Gao, and WJ Weber. 2004. "Amorphization of Silicon Carbide by Carbon Displacement." Applied Physics Letters 84(19):3909-3911. 
  • Devanathan R, F Gao, and WJ Weber. 2004. "Molecular Dynamics Simulation of Point Defect Accumulation in 3C-SiC." In Radiation Effects and Ion Beam Processing of Materials, Materials Research Society Symposium Proceedings held December 1-5, 2003, Boston, Massachusetts, vol. 792, ed. LM Wang, R Fromknecht, LL Snead, DF Downey and H Takahashi, pp. 479-484, Paper No. R4.1.  Materials Research Society, Warrendale, PA. 
  • Gao F, EJ Bylaska, A El-Azab, and WJ Weber. 2004. "Comparative Study of Defect Properties in GaN: Ab initio and Empirical Potential Calculations." In Radiation Effects and Ion Beam Processing of Materials, Materials Research Society Symposium Proceedings held December 1-5, 2003, Boston, Massachusetts, vol. 792, ed. LM Wang, R Fromknecht, LL Snead, DF Downey and H Takahashi, pp. 543-548, Paper No. 6.7.  Materials Research Society, Warrendale, PA. 
  • Gao F, EJ Bylaska, A El-Azab, and WJ Weber. 2004. "Wannier Orbitals and Bonding Properties of Interstitial and Antisite Defects in GaN." Applied Physics Letters 85(23):5565-5567. 
  • Gao F, EJ Bylaska, and WJ Weber. 2004. "Intrinsic Defect Properties in GaN Calculated By Ab Initio and Empirical Potential Methods." Physical Review. B, Condensed Matter and Materials Physics 70(24):245208-1-245208-8.  doi:10.1103/PhysRevB.70.245208
  • Heinisch HL, F Gao, and RJ Kurtz. 2004. "THE INTERACTION OF HELIUM ATOMS WITH EDGE DISLOCATIONS IN a-Fe." In Fusion Materials: Semiannual Progress Report for Period Ending June 30, 2004, vol. 36, ed. R. L. Klueh and Teresa Roe, pp. 112-116.  DOE Office of Fusion Energy Sciences, Washington, DC. 
  • Heinisch HL, F Gao, RJ Kurtz, and EA Le. 2004. "THE INTERACTION OF HELIUM ATOMS WITH EDGE DISLOCATIONS IN alpha-Fe ." In Fusion Materials Semi-Annual Report for the period ending December 31, 2004 (DOE/ER-0313/37), pp. 116-119.  Oak Ridge National Laboratory, Oak Ridge, TN. 
  • Heinisch HL, JR, F Gao, and RJ Kurtz. 2004. "The Effects of Interfaces on Radiation Damage Production in Layered Metal Composites." Journal of Nuclear Materials 329-333(Pt. A):924-928. 
  • Posselt M, F Gao, WJ Weber, and V Belko. 2004. "A Comparative Study of the Structure and Energetics of Elementary Defects in 3C- and 4H-SiC." Journal of Physics. Condensed matter 16(8):1307-1323. 
  • Weber WJ, F Gao, R Devanathan, and W Jiang. 2004. "The Efficiency of Damage Production in Silicon Carbide." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 218:68-73. 
  • Weber WJ, F Gao, R Devanathan, W Jiang, and CM Wang. 2004. "Ion-Beam Induced Defects and Nanoscale Amorphous Clusters in Silicon Carbide." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 216:25-35. 
  • Weber WJ, F Gao, R Devanathan, W Jiang, and Y Zhang. 2004. "Experimental and Computational Studies of Ion-Solid Interactions in Silicon Carbide." In Radiation Effects and Ion Beam Processing of Materials, Materials Research Society Symposium Proceedings held December 1-5, 2003, Boston, Massachusetts, vol. 792, ed. LM Wang, R Fromknecht, LL Snead, DF Downey and H Takahashi, pp. 261-271, Paper No. R5.1.  Materials Research Society, Warrendale, PA. 
  • Zhang Y, F Gao, W Jiang, DE McCready, and WJ Weber. 2004. "Damage Accumulation and Defect Relaxation in 4H-SiC." Physical Review. B, Condensed Matter and Materials Physics 70(12):125203, 1-7. 

2003

  • Gao F, and WJ Weber. 2003. "Atomic Modeling of Defects, Defect Generation and Multiple Ion-Solid Interactions." In Applications of Accelerators in Research and Industry: 17th International Conference, AIP Conference Proceedings Vol. 680 , ed. J.L. Duggan and I.L. Morgan, pp. 575-578.  American Institute of Physics, Melville, NY. 
  • Gao F, and WJ Weber. 2003. "Atomic Simulation of Ion-Solid Interaction in Ceramics." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 207(1):10-20. 
  • Gao F, and WJ Weber. 2003. "Atomic-Level Study of Ion-Induced Nanoscale Disordered Domains in Silicon Carbide." Applied Physics Letters 82(6):913-915. 
  • Gao F, and WJ Weber. 2003. "Atomic-Scale Simulations of Cascade Overlap and Damage Evolution in Silicon Carbide." Journal of Materials Research 18(8):1877-1883. 
  • Gao F, and WJ Weber. 2003. "Recovery of Close Frenkel Pairs Produced by Low Energy Recoils in SiC." Journal of Applied Physics 94(7):4348-4356. 
  • Gao F, CM Wang, S Maheswaran, and S Thevuthasan. 2003. "Atomic-Level Simulations of Misfit Dislocation at the Interface of Fe2O3/Al2O3 System." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 207(1):63-71. 
  • Gao F, GA Henkelman, WJ Weber, LR Corrales, and H Jonsson. 2003. "Finding Possible Transition States of Defects in Silicon Carbide and a-Iron using the Dimer Method." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 202:1-7. 
  • Apra E, EJ Bylaska, DJ Dean, A Fortunelli, F Gao, P Krstic, J Wells, and TL Windus. 2003. "NWChem for Materials Science." Computational Materials Science 28(2):209-221. 
  • Heinisch HL, F Gao, and RJ Kurtz. 2003. "The Effects of Interfaces on Radiation Damage Production in Layered Metal Composites ." In Fusion Materials Semiannual Progress Report for period ending December 31, 2003., vol. DOE/ER-313/35, pp. 172-178.  Oak Ridge National Laboratory, Oak Ridge , TN. 
  • Wang CM, S Thevuthasan, F Gao, V Shutthanandan, DE McCready, SA Chambers, and CHF Peden. 2003. "Interface Characteristics of Iso-Structural Thin Film and Substrate Pairs." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 207(1):1-9. 
  • Weber WJ, F Gao, W Jiang, and Y Zhang. 2003. "Fundamental Nature of Ion-Solid Interactions in SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 206:1-6. 

2002

  • Gao F, and WJ Weber. 2002. "Atomic-Scale Simulations of Multiple Ion-Solid Interactions and Structural Evolution in Silicon Carbide." Journal of Materials Research 17(2):259-262. 
  • Gao F, and WJ Weber. 2002. "Cascade Overlap and Amorphization in 3C-SiC: Defect Accumulation, Topological Features and Disordering ." Physical Review. B, Condensed Matter 66(2):024106, 1-10. 
  • Gao F, and WJ Weber. 2002. "Empirical Potential Approach for Defect Properties in 3C-SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 191(1-4):504-508. 
  • Gao F, WJ Weber, and R Devanathan. 2002. "Defect Production, Multiple Ion-Solid Interactions and Amorphization in SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 191(1-4):487-496. 
  • Wang CM, S Thevuthasan, F Gao, DE McCready, and SA Chambers. 2002. "The Characteristics of Interface Misfit Dislocations for Epitaxial alpha-Fe2O3 on alpha-Al2O3(0001)." Thin Solid Films 414:31-38. 
  • Wang CM, S Thevuthasan, F Gao, V Shutthanandan, DE McCready, SA Chambers, and CHF Peden. 2002. "HRTEM Characterization of Interface Between Iso-Structural Thin Solid Film and Substrate." Microscopy and Microanalysis 8(Suppl S02):1160-1161. 
  • Weber WJ, F Gao, W Jiang, and R Devanathan. 2002. "Experimental and Computer Simulation Studies of Defects and Ion-Solid Interactions in Silicon Carbide." In Silicon Carbide and Related Materials 2001, Materials Science Forum, vol. 389-393, ed. S. Yoshida, S. Nishino, H. Harima, and T. Kimoto, pp. 875-878.  Trans Tech Publications Ltd., Uetikon-Zuerich, Switzerland. 
  • Weber WJ, W Jiang, F Gao, and R Devanathan. 2002. "Ion-Solid Interactions and Defects in Silicon Carbide." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 190(1-4):261-265. 

2001

  • Gao F, JR, and WJ Weber. 2001. "Computer Simulation of Disordering and Amorphization by Si and Au Recoils in 3C-SiC." Journal of Applied Physics 89(8):4275-4281. 
  • Gao F, JR, R Devanathan, JR, and WJ Weber. 2001. "Si Displacement Cascades Revealed by Atomic-Scale Simulation in 3C-SiC." Fusion Technology 39(2):574-578. 
  • Gao F, WJ Weber, and R Devanathan. 2001. "Atomic-Scale Simulation of Displacement Cascades and Amorphization in Beta-SiC." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 180(1-4):176-186. 
  • Gao F, and WJ Weber. 2001. "Molecular Dynamic Simulation of Cascade Overlap and Amorphization in 3C-SiC." In Microstructural Processes in Irradiated Materials--Symposium, 27-29 Nov. 2000, Boston, MA, USA, Materials Research Society Symposium Proceedings, vol. 650, ed. GE Lucas, LL Snead, MA Kirk, RG Elliman, pp. R3.20(1-6).  Materials Research Society, Warrendale, PA. 
  • Gao F, DJ Bacon, PE Flewitt, and TA Lewis. 2001. "The Influence of Strain on Defect Generation by Displacement Cascades in alpha-Iron." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 180:187-193. 
  • Gao F, WJ Weber, and W Jiang. 2001. "Primary Damage States Produced by Si and Au Recoils in SiC: A Molecular Dynamics and Experimental Investigation." Physical Review. B, Condensed Matter 63(21):214106, 1-6. 
  • Devanathan R, F Gao, and WJ Weber. 2001. "Computer Simulation Of Energy Dependence Of Primary Damage States In SiC." In Microstructural Processes in Irradiated Materials--Symposium, 27-29 Nov. 2000, Boston, MA, USA, Materials Research Society Symposium Proceedings, vol. 650, ed. GE Lucas, LL Snead, MA Kirk, RG Elliman, pp. R3.22(1-6).  Materials Research Society, Warrendale, PA. 
  • Devanathan R, WJ Weber, and F Gao. 2001. "Atomic Scale Simulation of Defect Production in Irradiated 3C-SiC." Journal of Applied Physics 90(5):2303-2309. 
  • Gao F, EJ Bylaska, WJ Weber, and LR Corrales. 2001. "Ab Initio and Empirical Potential Studies of Defect Properties in 3C-SiC." Physical Review. B, Condensed Matter 64(24):245208, 1-7. 
  • Gao F, EJ Bylaska, WJ Weber, and LR Corrales. 2001. "Native Defect Properties in Beta-SiC: Ab Initio and Empirical Potential Calculations." Nuclear Instruments and Methods in Physics Research. Section B, Beam Interactions with Materials and Atoms 180(1-4):286-292. 
  • Hu W, B Zhang, B Huang, F Gao, and DJ Bacon. 2001. "Analytic Modified Embedded Atom Potentials for HCP Metals." Journal of Physics. Condensed matter 13(6):1193-1213. 
  • Weber WJ, F Gao, W Jiang, and R Devanathan. 2001. "Experimental and Computational Studies of Radiation Effects in Silicon Carbide." In PRICM 4: Fourth Pacific Rim International Conference on Advanced Materials and Processing, vol. 1 & 2, ed. S. Hanada, Z. Zhong, S.W. Nam and R.N. Wright, pp. 1359-1362.  The Japan Institute of Metals, Sendai, , JAPAN. 

2000

  • Gao F, and WJ Weber. 2000. "Atomic Scale Simulation of 50 keV Si Displacement Cascades in Beta-SiC." Physical Review. B, Condensed Matter 63(5):054101, 1-7. 
  • Li T, ST Hsu, JJ Lee, F Gao, and MH Engelhard. 2000. "MFMOS Capacitor with Pb5Ge3O11 Thin Film for one Transistor Ferroelectric Memory Applications." In Ferroelectric Thin Films VIII. Symposium, 29 Nov. - 2 Dec. 1999, Boston, MA, USA. Materials Research Society Symposium Proceedings, vol. 596, pp. 443-450.  Materials Research Society, Warrendale, PA. 

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