Volume 18, Issue 5
Heat Jet Approach for Atomic Simulations at Finite Temperature

Shaoqiang Tang & Baiyili Liu

Commun. Comput. Phys., 18 (2015), pp. 1445-1460.

Published online: 2018-04

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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, non-thermal 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.

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@Article{CiCP-18-1445, author = {}, title = {Heat Jet Approach for Atomic Simulations at Finite Temperature}, journal = {Communications in Computational Physics}, year = {2018}, volume = {18}, number = {5}, pages = {1445--1460}, 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, non-thermal 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.

}, issn = {1991-7120}, doi = {https://doi.org/10.4208/cicp.240714.260315a}, url = {http://global-sci.org/intro/article_detail/cicp/11075.html} }
TY - JOUR T1 - Heat Jet Approach for Atomic Simulations at Finite Temperature JO - Communications in Computational Physics VL - 5 SP - 1445 EP - 1460 PY - 2018 DA - 2018/04 SN - 18 DO - http://doi.org/10.4208/cicp.240714.260315a UR - https://global-sci.org/intro/article_detail/cicp/11075.html KW - AB -

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, non-thermal 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.

Shaoqiang Tang & Baiyili Liu. (2020). Heat Jet Approach for Atomic Simulations at Finite Temperature. Communications in Computational Physics. 18 (5). 1445-1460. doi:10.4208/cicp.240714.260315a
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