× Notice! This site is currently being redesigned. Please let us know any feedback on the new design or if you find something incorrect/not working.
× Updated! Computed properties are now sorted by implementation versions.

1985--Stillinger-F-H-Weber-T-A--Si

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.
File(s):
Date Created: October 5, 2010 | Last updated: April 26, 2019