Coarse-grained non-equilibrium simulations of crystalline materials at nano scale

X. Wang; J. D. Lee

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Coarse-grained non-equilibrium simulations of crystalline materials at nano scale

机译：Coarse-grained non-equilibrium simulations of crystalline materials at nano scale

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摘要

This paper presents a coarse-grained non-equilibrium simulation (CG-NES) model based on an atom-based continuum (ABC) method for the multi-element crystal. The main objective of CG-NES model is to establish a nodal ensemble that provides a more efficient way to compute the thermal properties for non-equilibrium systems. In this work, a generalized Nose-Hoover thermostat network is proposed for each finite element node to control the temperature of the system. Several numerical examples have been carried out and it has been demonstrated that CG-NES has the capability and efficiency to study the non-equilibrium system, including thermal-mechanical coupling phenomena and thermal-electromagnetic effects.

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《Proceedings of the Institution of Mechanical Engineers, Part N. Journal of Nanoengineering and Nanosystems》 |2010年第2期|55-68|共14页
作者
X. Wang; J. D. Lee;
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作者单位

Department of Mechanical and Aerospace Engineering, George Washington University;

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原文格式 PDF
正文语种英语
中图分类机械、仪表工业;
关键词
Molecular dynamics; Finite element method; Non-equilibrium; Nanomechanics; Coarse-grained simulation; Nose-Hoover thermostat;

Coarse-grained non-equilibrium simulations of crystalline materials at nano scale

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