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Heat Jet Approach for Atomic Simulations at Finite Temperature

Published online by Cambridge University Press:  23 November 2015

Shaoqiang Tang  and
Baiyili Liu
Shaoqiang Tang*
Affiliation:
HEDPS, CAPT, and LTCS, College of Engineering, Peking University, Beijing 100871, P.R. China
Baiyili Liu
Affiliation:
HEDPS, CAPT, and LTCS, College of Engineering, Peking University, Beijing 100871, P.R. China
*
*Corresponding author. Email addresses:, maotang@pku.edu.cn(S. Tang), lbyili@pku.edu.cn(B. Liu)
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Abstract

In this paper, we propose a heat jet approach for atomic simulations at finite temperature. Thermal fluctuations are injected into an atomic subsystem from its boundaries, without modifying the governing equations for the interior domain. More precisely, we design a two way local boundary condition, and take the incoming part of a phonon representation for thermal fluctuation input. In this way, nonthermal wave propagation simulations are effectively performed at finite temperature. We further apply this approach to nonlinear chains with the Morse potential. Chains with model parameters fitted to carbon and gold are simulated at room temperature with fidelity.

Keywords

Heat jetthermostatatomic simulationsfinite temperature
Type
Research Article
Information
Communications in Computational Physics , Volume 18 , Issue 5 , November 2015 , pp. 1445 - 1460
Copyright
Copyright © Global-Science Press 2015 

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