Calculation of the Equation of State for Silicon.
Abstract
A new silicon three-body interatomic potential proposed by Tersoff has been used in a molecular dynamics computer code to determine equation of state information. Algorithms were devised and implemented to increase computational speed in the evaluation of the potential over large numbers of atoms. These involve the division of the lattice into boxes and application of the potential only to nearest neighbor atoms. The behavior of the volume, internal energy and enthalpy are presented over the temperature range of 0 to 2743 K. Over the temperature between 0 and 1000 K, the code predicts that the mass density increases, which is not observed experimentally. A ground state of unidentified structure with energy below the diamond configuration was found. It is concluded that Tersoff's silicon potential is unsuitable for use in molecular dynamics computer simulations.
Document Details
- Document Type
- Technical Report
- Publication Date
- Dec 01, 1986
- Accession Number
- ADA177703
Entities
People
- Paul L. Thee
Organizations
- Air Force Institute of Technology