Temperature Dependence of the Adiabatic Elastic Constants of Ni Calculated from Monte-Carlo Simulations
Abstract
The elastic constants of Ni are calculated by Monte-Carlo (MC) simulation using the embedded atom method for the atomic interactions. The calculations are performed in the HtN ensemble, in which the enthalpy H, the applied tension t, and the number of particles N are constants of the motion. Calculation of the elastic constants using HtN-MC is believed to be more efficient than corresponding calculations using molecular dynamics (HtN-MD). To verify this, we determine C11, C12, and C44 of Ni using HtN-MC and compare the results with previous work using HtN-MD simulations. If the convergence of the HtN-MC proves to be faster, we will extend the calculation to Si modeled with the Stillinger-Weber potential. Such calculations of temperature-dependent properties provide important checks on the validity of empirical potentials in regimes that differ from those fitted to.
- Publication:
-
APS March Meeting Abstracts
- Pub Date:
- March 1996
- Bibcode:
- 1996APS..MAR.E2703K