Charge Optimized Many Body (COMB) Potentials (2007-present)

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The most up to date and complete list of publications is available at Google Scholar or aResearch Gate

  1. J. A. Martinez, A. Chernatynskiy, D. E. Yilmaz, T. Liang, S. B. Sinnott and S. R. Phillpot, Potential Optimization Software for Materials, Computer Physics Communications 203 201-211 (2016) http://dx.doi.org/10.1016/j.cpc.2016.01.015
  2. T. Liang, M. Ashton, K. Choudhary, D. Zhang, A. F. Fonseca, B. J. Revard, R. G. Hennig, S. R. Phillpot and S. B. Sinnott, Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations,, Journal of Physical Chemistry C 120, 12530-12538 (2016) http://dx.doi.org/ 10.1021/acs.jpcc.6b02763
  3. Y. Li, A. Chernatynskiy, J. R. Kennedy, S. B. Sinnott and S. R. Phillpot, Lattice Expansion by Intrinsic Defects in Uranium by Molecular Dynamics Simulation, Journal of Nuclear Materials 475, 6-18 (2016). doi:10.1016/j.jnucmat.2016.03.018
  4. Y. F. Zhang, X.-M. Bai, J. YuA, M. R. Tonks, M. J. Noordhoek and S. R. Phillpot, Homogeneous hydride nucleation in a-Zr: molecular dynamics simulations with the charge-optimized many-body potential, Acta Materialia 111, 357-365` (2016). http://dx.doi.org/10.1016/j.actamat.2016.03.079
  5. J. A. Martinez, A. Chernatynskiy, D. E. Yilmaz, T. Liang (梁涛), S. B. Sinnott and S. R. Phillpot, Potential Optimization Software for Materials (POSMat), Computer Physics Communications 203, 201-211 (2016).
  6. T. Liang, M. Ashton, K. Choudhary, D. Zhang, A. F. Fonseca, B. J. Revard, R. G. Hennig, S. R. Phillpot and S. B. Sinnott, Properties of Ti/TiC Interfaces from Molecular Dynamics Simulations, Journal of Physical Chemistry C 120, 12530-12538 (2016) http://dx.doi.org/ 10.1021/acs.jpcc.6b02763
  7. K. Choudhary, T. Liang, A. Chernatynskiy, S. R. Phillpot, and S. B. Sinnott, Charge Optimized Many-Body (COMB) Potential for Al2O3 Materials, Interfaces, and Nanostructures, Journal of Physics Condensed Matter, 27, 305004 (2015). http://dx.doi.org/10.1088/0953-8984/27/30/305004
  8. A. Kumar, A. Chernatynskiy, T. Liang, K. Choudhary, M.  Noordhoek, Y.-T. Cheng, S. R. Phillpot and S. B. Sinnott, Charge Optimized Many Body (COMB) Potential for Dynamical Simulation of the Ni-Al Phases, Journal of Physics Condensed Matter 27, 336302 (2015). http://dx.doi.org/10.1088/0953-8984/27/33/336302.
  9. K. Choudhary, T. Liang, A. Chernatynskiy, Z. Lu, A. Goyal, S. R. Phillpot, and S. B. Sinnott, Charge Optimized Many-Body Potential for Aluminum, Journal of Physics: Condensed Matter, 27, 015003 (2015). DOI: http://dx.doi.org/10.1088/0953-8984/27/1/015003
  10. Y.-T. Cheng, T. Liang, S.R. Phillpot, and S. B. Sinnott, Charge transfer potentials, in Computational Catalysis, Ed. by A. Asthagiri and M. Janik, p.244-260, Royal Society of Chemistry, Cambridge UK, (2014). ISBN 978-1-84973-451-6. http://dx.doi.org/10.1039
  11. /9781849734905-00244
  12. J. A. Martinez, D. Yilmaz, T. Liang, S. B. Sinnott and S. R. Phillpot, Fitting Interatomic Potentials, Current Opinions in Solid State and Materials Science, 17, 263-270 (2013).http://dx.doi.org/10.1016/j.cossms.2013.09.001
  13. Yangzhong Li (李扬中), Tao Liang (梁涛), Susan B. Sinnott and Simon R. Phillpot, A Charge Optimized Many-Body (COMB) Potential for the U-UO2 System. Journal of Physics: Condensed Matter, 25 505401 (2013). http://dx.doi.org/10.1088/0953-8984/25/50/505401
  14. Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zhize Lu, Simon R. Phillpot and Susan B. Sinnott, Classical Atomistic Simulations of Surfaces and Heterogeneous Interfaces with Charge-Optimized Many Body Potentials, Materials Science and Engineering Reports, 74 255-279 (2013). http://dx.doi.org/10.1016/j.mser.2013.07.001
  15. Yangzhong Li (李扬中), Tao Liang (梁涛), Susan B. Sinnott and Simon R. Phillpot, A Charge Optimized Many-Body (COMB) Potential for the U-UO2 System. Journal of Physics: Condensed Matter, 25 505401 (2013). http://dx.doi.org/
  16. Tao Liang, Yun Kyung Shin, Yu-Ting Cheng, Dundar E. Yilmaz, Karthik Vishnu, Osvalds Verners, Chenyu Zou, Simon R. Phillpot, Susan B. Sinnott and Adri C. T. van Duin, Reactive Potentials for Advanced Atomistic Simulations, Annual Review of Materials Research 43, 109-130 (2013)  DOI: 10.1146/annurev-matsci-071312-121610. http://dx.doi.org/10.1146/annurev-matsci-071312-121610
  17. Tao Liang, Bryce Devine, Simon R. Phillpot and Susan B. Sinnott, A variable charge reactive potential for hydrocarbons to simulate organic metal interactions, Journal of Physical Chemistry A 116, 7976(2012).http://dx.doi.org/10.1021/jp212083t
  18. Yun Kyung Shin, Tzu-Ray Shan, Tao Liang, Mark Noordhoek, Susan B. Sinnott, Adri C. T. van Duin and Simon R. Phillpot, Variable Charge Many-Body Interatomic Potentials, MRS Bulletin 37, 504-212 (2012). http://dx.doi.org/10.1557/mrs.2012.95
  19. Yangzhong Li (李扬中), Tzu-Ray Shan (單子睿), Tao Liang (梁涛), Susan B. Sinnott, and Simon R. Phillpot, Classical Interatomic Potential for Uranium Metal, Journal of Physics: Condensed Matter 24 235403 (2012). http://dx.doi.org/10.1088/0953-8984/24/23/235403
  20. B. Devine, T.-R. Shan, Y.-T. Cheng, A. J. H. McGaughey, M. Lee, S. R. Phillpot and S. B. Sinnott, Atomistic Simulations of Copper Oxidation and Cu/Cu2O Interfaces Using COMB Potentials, Physical Review B 84, 125308 (2011). http://dx.doi.org/10.1103/PhysRevB.84.125308
  21. T.-R. Shan (單子睿), B. D. Devine, S. R. Phillpot, and S. B. Sinnott, Molecular Dynamics Study of the Adhesion of Cu/SiO2 Interfaces using a Variable Charge Interatomic Potential, Physical Review B 83, 115327 (2011). http://dx.doi.org/10.1103/PhysRevB.83.115327
  22. T.-R. Shan, B. D. Devine, J. M. Hawkins, A. Asthagiri, S. R. Phillpot and S. B. Sinnott, Second Generation Charge Optimized Many-Body (COMB) Potential for Si/SiO2 and Amorphous Silica, Physical Review B 82, 235302 (2010). http://dx.doi.org/10.1103/PhysRevB.82.235302
  23. T.-R. Shan, T. K. Kemper, S. B. Sinnott and S. R. Phillpot, Empirical Charge Optimized Many Body Potential for Hafnium and Hafnium Oxide Systems, Physical Review B 81 125328 (2010).http://dx.doi.org/10.1103/PhysRevB.81.125328
  24. S. R. Phillpot and S. B. Sinnott, Simulating Multifunctional Structures, Science 325, 1634-1635 (2009).http://dx.doi.org/10.1126/science.1177794
  25. J. Yu, S. B. Sinnott and S. R. Phillpot, Optimized Many Body Potentials for fcc Metals, Philosophical Magazine Letters 89, 136-144 (2009). http://dx.doi.org/10.1080/09500830802684114
  26. J. Yu, S. R. Phillpot and S. B. Sinnott, A Reliable Interatomic Potential for the Structure and Energetics of Tetrahedral Coordinated Silica Polymorphs, Physical Review B 75, 233203 (2007). http://dx.doi.org/10.1103/PhysRevB.75.233203
  27. J. Yu, S. B. Sinnott and S. R. Phillpot, Charge Optimized Many Body (COMB) Potential for the Silicon-Silica SystemPhysical Review B 75, 085311 (2007). http://dx.doi.org/10.1103/PhysRevB.75.085311

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