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Title: Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation

Abstract

Nose-Hoover (NH) thermostat methods incorporated with molecular dynamics (MD) simulation have been widely used to simulate the instantaneous system temperature and feedback energy in a canonical ensemble. The method simply relates the kinetic energy to the system temperature via the particles' momenta based on the ideal gas law. However, when used in a tightly bound system such as solids, the method may suffer from deriving a lower system temperature and potentially inducing early breaking of atomic bonds at relatively high temperature due to the neglect of the effect of the potential energy of atoms based on solid state physics. In this paper, a modified NH thermostat method is proposed for solid system. The method takes into account the contribution of phonons by virtue of the vibrational energy of lattice and the zero-point energy, derived based on the Debye theory. Proof of the equivalence of the method and the canonical ensemble is first made. The modified NH thermostat is tested on different gold nanocrystals to characterize their melting point and constant volume specific heat, and also their size and temperature dependence. Results show that the modified NH method can give much more comparable results to both the literature experimental and theoreticalmore » data than the standard NH. Most importantly, the present model is the only one, among the six thermostat algorithms under comparison, that can accurately reproduce the experimental data and also the T{sup 3}-law at temperature below the Debye temperature, where the specific heat of a solid at constant volume is proportional to the cube of temperature.« less

Authors:
 [1];  [2];  [1];  [3]
  1. Department of Power Mechanical Engineering, National Tsing Hua University, Hsinchu 30013, Taiwan (China)
  2. (China)
  3. Department of Aerospace and Systems Engineering, Feng Chia University, Taichung 40724, Taiwan (China)
Publication Date:
OSTI Identifier:
21592599
Resource Type:
Journal Article
Journal Name:
Journal of Computational Physics
Additional Journal Information:
Journal Volume: 230; Journal Issue: 16; Other Information: DOI: 10.1016/j.jcp.2011.04.030; PII: S0021-9991(11)00278-6; Copyright (c) 2011 Elsevier Science B.V., Amsterdam, The Netherlands, All rights reserved.; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9991
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; ALGORITHMS; ATOMS; COMPUTERIZED SIMULATION; CRYSTALS; DEBYE TEMPERATURE; EXPERIMENTAL DATA; GOLD; KINETIC ENERGY; MELTING POINTS; MOLECULAR DYNAMICS METHOD; NANOSTRUCTURES; PHONONS; POTENTIAL ENERGY; SOLID STATE PHYSICS; SPECIFIC HEAT; TEMPERATURE DEPENDENCE; THEORETICAL DATA; THERMOSTATS; CALCULATION METHODS; CONTROL EQUIPMENT; DATA; ELEMENTS; ENERGY; EQUIPMENT; INFORMATION; MATHEMATICAL LOGIC; METALS; NUMERICAL DATA; PHYSICAL PROPERTIES; PHYSICS; QUASI PARTICLES; SIMULATION; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENTS; TRANSITION TEMPERATURE

Citation Formats

Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw, National Applied Research Laboratories, Taipei 10622, Taiwan, ROC, Wu, Chun-Hung, and Cheng, Hsien-Chie. Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation. United States: N. p., 2011. Web. doi:10.1016/j.jcp.2011.04.030.
Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw, National Applied Research Laboratories, Taipei 10622, Taiwan, ROC, Wu, Chun-Hung, & Cheng, Hsien-Chie. Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation. United States. doi:10.1016/j.jcp.2011.04.030.
Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw, National Applied Research Laboratories, Taipei 10622, Taiwan, ROC, Wu, Chun-Hung, and Cheng, Hsien-Chie. Sun . "Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation". United States. doi:10.1016/j.jcp.2011.04.030.
@article{osti_21592599,
title = {Modified Nose-Hoover thermostat for solid state for constant temperature molecular dynamics simulation},
author = {Chen, Wen-Hwa, E-mail: whchen@pme.nthu.edu.tw and National Applied Research Laboratories, Taipei 10622, Taiwan, ROC and Wu, Chun-Hung and Cheng, Hsien-Chie},
abstractNote = {Nose-Hoover (NH) thermostat methods incorporated with molecular dynamics (MD) simulation have been widely used to simulate the instantaneous system temperature and feedback energy in a canonical ensemble. The method simply relates the kinetic energy to the system temperature via the particles' momenta based on the ideal gas law. However, when used in a tightly bound system such as solids, the method may suffer from deriving a lower system temperature and potentially inducing early breaking of atomic bonds at relatively high temperature due to the neglect of the effect of the potential energy of atoms based on solid state physics. In this paper, a modified NH thermostat method is proposed for solid system. The method takes into account the contribution of phonons by virtue of the vibrational energy of lattice and the zero-point energy, derived based on the Debye theory. Proof of the equivalence of the method and the canonical ensemble is first made. The modified NH thermostat is tested on different gold nanocrystals to characterize their melting point and constant volume specific heat, and also their size and temperature dependence. Results show that the modified NH method can give much more comparable results to both the literature experimental and theoretical data than the standard NH. Most importantly, the present model is the only one, among the six thermostat algorithms under comparison, that can accurately reproduce the experimental data and also the T{sup 3}-law at temperature below the Debye temperature, where the specific heat of a solid at constant volume is proportional to the cube of temperature.},
doi = {10.1016/j.jcp.2011.04.030},
journal = {Journal of Computational Physics},
issn = {0021-9991},
number = 16,
volume = 230,
place = {United States},
year = {2011},
month = {7}
}