Computer simulation of the thermal pressure in solids and the equation of state
Abstract
The equation of state of solids was investigated with molecular dynamics techniques by obtaining the pressure as a function of temperature over a wide range of compressions. Data were obtained for fee crystals with Lennard-Jones interactions and for bee crystals with Morse interactions. The results were analyzed in terms of the Mie-Gruneisen equation of state. The Gruneisen constant at zero temperature is found to be essentially that obtained from the volume dependence of the mean-squared lattice vibration frequency, and its temperature dependence is approximated well with a self-consistent cell model. Calculated results are compared with experimental data for argon along the melting line.
- Publication:
-
Presented at Conf. on Computer Simulation for Mater. Appl
- Pub Date:
- 1976
- Bibcode:
- 1976csma.conf.....W
- Keywords:
-
- Computerized Simulation;
- Equations Of State;
- Morse Potential;
- Solids;
- Thermal Stresses;
- Compressibility;
- Lennard-Jones Gas;
- Pressure Effects;
- Temperature Effects;
- Solid-State Physics