COMB3 in LAMMPS
“Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials”, Tao Liang, Tzu-Ray Shan, Yu-Ting Cheng, Bryce D. Devine, Mark Noordhoek, Yangzhong Li, Zhize Lu, Simon R. Phillpot, Susan B. Sinnott, Materials Science and Engeering: Reports 74 (2013) 255-279. http://dx.doi.org/10.1016/j.mser.2013.07.001
“Reactive Potentials for Advanced Atomistic Simulations”, Tao Liang, Yun Kyung Shin, Yu-Ting Cheng, Dundar E. Yilmaz, Karthik Guda Vishnu, Osvalds Verners, Chenyu Zou, Simon R. Phillpot, Susan B. Sinnott, and Adri C.T. van Duin, Annual Review of Materials Research 43 (2013) 109-129. DOI:10.1146/annurev-matsci-071312-121610
“Optimized utilization of COMB3 reactive potentials in LAMMPS”, Robert Slapikas, Ismaila Dabo, Susan B. Sinnott, The Journal of Chemical Physics152 (2020). ; DOI: 10.1063/5.0009011
The enclosed MoS2 potential uses the similar functional forms that are used in the reactive empirical bond order (REBO). Please acknowledge to Dr. Douglas Spearot at University of Florida, whose research group implemented this potential in LAMMPS. A ZIP file which includes the REBO-MoS2 in LAMMPS is available here. For usage of this potential in LAMMPS, add these two lines in LAMMPS input file.
“Parametrization of a reactive many-body potential for Mo–S systems”, Tao Liang, Simon R. Phillpot, and Susan B. Sinnott, Physical Review B, 79 (2009) 245110. DOI:10.1103/PhysRevB.79.245110
Please inquire Dr. Kyeongjae Cho at University of Texas at Dallas for REBO-CHO in LAMMPS.
“Reparameterization of the REBO-CHO potential for graphene oxide molecular dynamics simulations”, Alexandre F. Fonseca, Geunsik Lee, Tammie L. Borders, Hengji Zhang, Travis W. Kemper, Tzu-Ray Shan, Susan B. Sinnott, and Kyeongjae Cho, Physical Review B, 84 (2011) 075460. DOI:10.1103/PhysRevB.84.075460