Charge Optimized Many Body (COMB) potentials; distributed in LAMMPS

Materials
Si-SiO2, N-C-O-H, Zr-ZrO2-O2-H2-H20, U-UO2, Hf-HfO2, Ti-Tin-TiC-TiO2, Cu-CuO, Ni-Al, Zn-O

Bibliography
* 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 (to be submitted, July 10 2015; returned for major revision October 18 2015; resubmitted November 30 2015; accepted January 31, 2016). doi:10.1016/j.cpc.2016.01.015.
* 11. 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.
* 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
* 2. 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
* Y.-T. Cheng, T. Liang, J. A. Martinez, S. R. Phillpot, and S. B. Sinnott, A Charge Optimized Many-Body Potential for Titanium Nitride (TiN), Journal of Physics: Condensed Matter 26, 265004 (2014). doi:10.1088/0953-8984/26/26/265004
* M. J. Noordhoek, T. Liang (梁涛), Tsu-Wu Chiang (蔣祖武), S. B. Sinnott, and S. R. Phillpot, Mechanisms of Zr Surface Corrosion Determined via Molecular Dynamics Simulations with Charge-Optimized Many-Body (COMB) Potentials, Journal of Nuclear Materials 452, 285-295 (2014). http://dx.doi.org/10.1016/j.jnucmat.2014.05.023
* Y.-T. Cheng, T.R. Shan, T. Liang, R. K. Behera, Simon R. Phillpot, and Susan B. Sinnott, A Charge Optimized Many-Body Potential for Titanium and Titania, Journal of Physics Condensed Matter, 26 315007 (2014). doi:10.1088/0953-8984/26/31/315007
* 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. DOI:10.1039/9781849734905-00244
* Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zizhe 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).
* 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).
* 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).
* Mark J. Noordhoek, Tao Liang, Zizhe Lu, Tzu-Ray Shan, Susan B. Sinnott, and Simon R. Phillpot, Charge-Optimized Many-Body (COMB) Potential for Zirconium, Journal of Nuclear Materials 441, 274-279 (2013).
* 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.
* T. Liang, B. Devine, S. R. Phillpot and S. B. Sinnott, A variable charge reactive potential for hydrocarbons to simulate organic metal interactions, Journal of Physical Chemistry A 116, 7976(2012).
* Y.-T. Cheng, T.-R. Shan, B. Devine, D. W. Lee, T. Liang, B. Brooks-Hinojosa, S. R. Phillpot, A. R. Asthagiri, and S. B. Sinnott, Atomistic Simulations of the Adsorption and Mobility of Cu Adatoms on ZnO Surfaces using COMB Potentials, Surface Science 606 1280 (2012).
* 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).
* 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).
* 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).
* Tzu-Ray Shan (單子睿), Bryce D. Devine, Simon R. Phillpot, and Susan B. Sinnott, Molecular Dynamics Study of the Adhesion of Cu/SiO2 Interfaces using a Variable Charge Interatomic Potential, Physical Review B 83, 115327 (2011).
* 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).
* 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).
* T. Liang, S. R. Phillpot, and S. B. Sinnott, “Parameterization of a Many-Body Potential for Mo-S Systems”, Physical Review B 79, 245110 (2009) 14 pages.
* J. Yu, S. B. Sinnott and S. R. Phillpot, “Optimized Many Body Potentials for fcc Metals” Phil. Mag. Lett. 89, 136-144 (2009).
* S. R. Phillpot and S. B. Sinnott, “Simulating Multifunctional Structures”, Science 325, 1634-1635 (2009).