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A model for including thermal conduction in molecular dynamics simulationsA technique is introduced for including thermal conduction in molecular dynamics simulations for solids. A model is developed 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. The effects of different temperature and size of the system, and of variations in strength parameter, atomic mass, and thermal diffusivity were investigated. In all cases, no significant change in simulation results has been found.
Document ID
19890053888
Acquisition Source
Legacy CDMS
Document Type
Reprint (Version printed in journal)
External Source(s)
Authors
Wu, Yue
(Kansas Univ. Lawrence, KS, United States)
Friauf, Robert J.
(Kansas, University Lawrence, United States)
Date Acquired
August 14, 2013
Publication Date
June 15, 1989
Publication Information
Publication: Journal of Applied Physics
Volume: 65
ISSN: 0021-8979
Subject Category
Thermodynamics And Statistical Physics
Accession Number
89A41259
Funding Number(s)
CONTRACT_GRANT: NSG-3290
Distribution Limits
Public
Copyright
Other

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