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Molecular/cluster statistical thermodynamics methods to simulate quasi-static deformations at finite temperature
Authors:Haiying Wang  Ming Hu  Mengfen Xia  Fujiu Ke  Yilong Bai
Institution:1. LNM, Institute of Mechanics, Chinese Academy of Sciences, 15 Beisihuan Xi Road, Beijing 100080, PR China;2. Graduate School of Chinese Academy of Sciences, Beijing 100039, PR China;3. Department of Physics, Peking University, Beijing 100871, PR China;4. Department of Physics, Beihang University, Beijing 100083, PR China;1. Yangtse Chair Professor & Dept. Head Department of Engineering Mechanics Tsinghua University, Beijing 100084, CHINA;2. Allen E. & Marilyn M. Puckett Professor Division of Engineering & Applied Sciences Harvard University, Cambridge, MA 02138
Abstract:The rapid evolution of nanotechnology appeals for the understanding of global response of nanoscale systems based on atomic interactions, hence necessitates novel, sophisticated, and physically based approaches to bridge the gaps between various length and time scales. In this paper, we propose a group of statistical thermodynamics methods for the simulations of nanoscale systems under quasi-static loading at finite temperature, that is, molecular statistical thermodynamics (MST) method, cluster statistical thermodynamics (CST) method, and the hybrid molecular/cluster statistical thermodynamics (HMCST) method. These methods, by treating atoms as oscillators and particles simultaneously, as well as clusters, comprise different spatial and temporal scales in a unified framework. One appealing feature of these methods is their “seamlessness” or consistency in the same underlying atomistic model in all regions consisting of atoms and clusters, and hence can avoid the ghost force in the simulation. On the other hand, compared with conventional MD simulations, their high computational efficiency appears very attractive, as manifested by the simulations of uniaxial compression and nanoindenation.
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