Heat Jet Approach for Atomic Simulations at Finite Temperature

doi:10.4208/cicp.240714.260315a

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	Heat Jet Approach for Atomic Simulations at Finite Temperature
	Tang, Shaoqiang ; Liu, Baiyili
刊名	COMMUNICATIONS IN COMPUTATIONAL PHYSICS
	2015
关键词	Heat jet thermostat atomic simulations finite temperature MOLECULAR-DYNAMICS SIMULATIONS MATCHING BOUNDARY-CONDITIONS SOLIDS LATTICE SCALES BATH
DOI	10.4208/cicp.240714.260315a
英文摘要	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.; NSFC [11272009]; SCI(E); ARTICLE; maotang@pku.edu.cn; lbyili@pku.edu.cn; 5; 1445-1460; 18
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/439298]
专题	工学院
推荐引用方式 GB/T 7714	Tang, Shaoqiang,Liu, Baiyili. Heat Jet Approach for Atomic Simulations at Finite Temperature[J]. COMMUNICATIONS IN COMPUTATIONAL PHYSICS,2015.
APA	Tang, Shaoqiang,&Liu, Baiyili.(2015).Heat Jet Approach for Atomic Simulations at Finite Temperature.COMMUNICATIONS IN COMPUTATIONAL PHYSICS.
MLA	Tang, Shaoqiang,et al."Heat Jet Approach for Atomic Simulations at Finite Temperature".COMMUNICATIONS IN COMPUTATIONAL PHYSICS (2015).