A model for including thermal conduction in molecular dynamics simulations
- 15 June 1989
- journal article
- Published by AIP Publishing in Journal of Applied Physics
- Vol. 65 (12) , 4714-4718
- https://doi.org/10.1063/1.343221
Abstract
A technique is introduced for including thermal conduction in molecular dynamics simulations for solids. We develop a model to allow energy flow between the computational cell and the bulk of the solid when periodic boundary conditions cannot be used. Thermal conduction is achieved by scaling the velocities of atoms in a transitional boundary layer. The scaling factor is obtained from the thermal diffusivity, and the results show good agreement with the solution for a continuous medium at long times. We have investigated the effects of different temperature and size of the system, and of variations in strength parameter, atomic mass, and thermal diffusivity. In all cases, no significant change in simulation results has been found.This publication has 6 references indexed in Scilit:
- Disordering and Melting of Aluminum SurfacesPhysical Review Letters, 1988
- Molecular dynamics simulation of thermal ignition in a reacting hard sphere fluidCombustion and Flame, 1984
- Thermal relaxation in a dense liquid under shock compressionPhysical Review A, 1981
- Programs for the molecular dynamics simulation of liquids: I. Spherical molecules with short-ranged interactionsComputer Physics Communications, 1980
- A molecular dynamics study of the melting of alkali halide crystalsJournal of Physics C: Solid State Physics, 1979
- A molecular dynamics study of surface meltingJournal of Physics C: Solid State Physics, 1978