× Updated! Potentials that share interactions are now listed as related models.


Citation: F.H. Stillinger, and T.A. Weber (1985), "Computer simulation of local order in condensed phases of silicon", Physical Review B, 31(8), 5262-5271. DOI: 10.1103/physrevb.31.5262.
Abstract: A model potential-energy function comprising both two- and three-atom contributions is proposed to describe interactions in solid and liquid forms of Si. Implications of this potential are then explored by molecular-dynamics computer simulation, using 216 atoms with periodic boundary conditions. Starting with the diamond-structure crystal at low temperature, heating causes spontaneous nucleation and melting. The resulting liquid structurally resembles the real Si melt. By carrying out steepest-descent mappings of system configurations onto potential-energy minima, two main conclusions emerge: (1) a temperature-independent inherent structure underlies the liquid phase, just as for "simple" liquids with only pair interactions; (2) the Lindemann melting criterion for the crystal apparently can be supplemented by a freezing criterion for the liquid, where both involve critical values of appropriately defined mean displacements from potential minima.
Citation: F.H. Stillinger, and T.A. Weber (1986), "Erratum: Computer simulation of local order in condensed phases of silicon [Phys. Rev. B 31, 5262 (1985)]", Physical Review B, 33(2), 1451-1451. DOI: 10.1103/physrevb.33.1451.

See Computed Properties
Notes: This file was taken from the August 22, 2018 LAMMPS distribution.
See Computed Properties
Notes: Listing found at https://openkim.org. This Model corresponds to the Si.sw parameter file distributed with the LAMMPS package except that Si.sw uses epsilon=2.1683 and the KIM model uses 2.1682 (converted more precisely from 50 kcal/mol given in the SW paper). However, given the low accuracy of the source data, either is acceptable. Due to this difference, the Si.sw file from LAMMPS and the KIM model give slightly different results scaled by 2.1683/2.1682.
Date Created: October 5, 2010 | Last updated: June 09, 2022