786 Works

Efficient multi-species Lennard-Jones model with truncated or shifted cutoff v003

Ryan S. Elliott
This is a driver, tuned for efficiency, for the Lennard-Jones (LJ) 6-12 pair potential model. It supports the option to be truncated to have zero energy above a specified cutoff radius or shifted to have a continuous energy at the cutoff radius. The driver is capable of supporting multiple species interactions. If only "like-like" interactions are specified then the driver use the Lorentz-Berthelot mixing rules to generate the unlike interaction parameters. See the README file...

Tersoff-style three-body potential for SiC developed by Erhart and Albe (2005) v004

Felix Ulomek, Paul Erhart & Karsten Albe
Tersoff-style three-body potential for silicon, carbon and silicon carbide by Erhart and Albe (2005).

Tersoff-style three-body potential for GaAs developed by Albe et al. (2002) v003

Tobias Brink, Karsten Albe, Kai Nordlund, Janne Nord & Antti Kuronen
Tersoff-style three-body potential for GaAs by Albe, Nordlund, Nord, and Kuronen. Does not include the modified repulsive potential for high-energy collison from the appendix.

Tersoff-style three-body potential for PtC developed by Albe, Nordlund, and Averback (2002) v003

Tobias Brink, Karsten Albe, Kai Nordlund & Robert Averback
Tersoff-style potential for PtC by Albe, Nordlund, and Averback. The C-C interaction is potential II from Brenner, Phys. Rev. B 42, 9458 (1990) without the overbinding correction.

Tersoff-style three-body potential for SiC (with SiII parameter set) developed by Erhart and Albe (2005) v003

Tobias Brink, Paul Erhart & Karsten Albe
Tersoff-style three-body potential for silicon, carbon and silicon carbide by Erhart and Albe (2005). This uses the parameter set Si II for the Si-Si interactions. This parameter set is recommended for pure silicon, the Si-C and C-C interactions are only included for completeness. For simulations of SiC, the latest version of model Tersoff_LAMMPS_ErhartAlbe_2005_SiC__MO_903987585848 is recommended.

Tersoff-style three-body potential for C developed by Tersoff (1988) v003

Tobias Brink & Jerry Tersoff
Tersoff's carbon potential (PRL 61, 1988).

EAM potential (LAMMPS cubic hermite tabulation) for the Cu-Ta system developed by Zhou, Wadley and Johnson (2001) v000

An EAM potential for the Cu-Ta system developed by Zhou, Wadley and Johnson (2001). This is a member of a potential database including 16 elements and their combinations. The references for the potential database are given below. A retabulation of the parameters performed by Lucas Hale (NIST) is available in OpenKIM, see https://openkim.org/cite/MO_950828638160_000

LAMMPS Buckingham potential for SiO2 developed by Carré et al. (2008) v000

Evangelos Voyiatzis, Antreas Afantitis, Antoine Carré, Juergen Horbach, Simona Ispas & Walter Kob
An interionic potential for silica which is derived by fitting the parameters to data generated by Car-Parrinello molecular-dynamics (CPMD) simulations. It reproduces accurately the liquid structure generated by the CPMD trajectories, the experimental activation energies for the self-diffusion constants and the experimental density of amorphous silica. Also lattice parameters and elastic constants of α-quartz are well reproduced, showing the transferability of this potential.

LAMMPS Buckingham potential for MnO2 developed by Sayle et al. (2005) v000

Evangelos Voyiatzis, Antreas Afantitis, Thi Sayle, Richard Catlow, Rapela Maphanga, Phuti Ngoepe & Dean Sayle
The potential is based on the rigid-ion Born model of ionic solid. The Mn and O ions interact via long-range Coulombic interactions and short-range Buckingham interactions. The parameters were fitted so that they give good agreement with the crystal structures of both pyrolusite and ramsdellite.

LAMMPS Buckingham potential for Cr2O3 reported by Wang, Shin and Shin (2019) v000

Evangelos Voyiatzis, Antreas Afantitis, Jiaqi Wang, Dongwon Shin & Seungha Shin
This potential is a combination of a short-range Buckingham and a long-range Coulombic interaction terms. The interaction between cations are considered to be purely coulombic due to their small radii compared with anions. The set of parameters correspond to the labelled "B-set2" group.

LAMMPS Buckingham potential for a-Al2O3 developed by Sun et al. (2006) v000

Evangelos Voyiatzis, Antreas Afantitis, Jizhong Sun, Thomas Stirner, Winston Hagston, Adrian Leyland & Allan Matthews
This is only the a-Al2O3 interactions of a simple transferable rigid-ion potential for binary, highly ionic oxides. The van der Waals terms involving cations and the cation–cation short-range repulsive interactions do not appear explicitly. The potential parameters are optimised for a-Al2O3, MgO and CaO. Good agreement between theory and experiment is obtained for the structural parameters and lattice energies. The new potential predicts a relaxation of the (0 0 0 1) a-Al2O3 surface which is...

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