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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. Emailaddresses:, maotang@pku.edu.cn(S.Tang), lbyili@pku.edu.cn(B. Liu)

Abstract

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

Keywords

Heat jetthermostatatomic simulationsfinite temperature

Information

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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