A Thermo-Mechanical Coupling Atom-Continuum Coupled Model and Its Algorithm

LI Hui; CUI Jun-zhi; LI Bo-wen

doi:10.3879/j.issn.1000-0887.2015.04.001

Volume 36 Issue 4

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LI Hui, CUI Jun-zhi, LI Bo-wen. A Thermo-Mechanical Coupling Atom-Continuum Coupled Model and Its Algorithm[J]. Applied Mathematics and Mechanics, 2015, 36(4): 343-351. doi: 10.3879/j.issn.1000-0887.2015.04.001

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A Thermo-Mechanical Coupling Atom-Continuum Coupled Model and Its Algorithm

doi: 10.3879/j.issn.1000-0887.2015.04.001

State Key Laboratory of Scientific and Engineering Computing(Chinese Academy of Sciences);Institute of Computational Mathematics and Scientific/Engineering Computing, Academy of Mathematics and System Science, Chinese Academy of Sciences, Beijing 100190, P.R.China

Funds: The National Basic Research Program of China (973 Program)（2012CB025904）

Received Date: 2014-09-24
Rev Recd Date: 2015-03-09
Publish Date: 2015-04-15

Abstract

Abstract

A thermo-mechanical coupling atom-continuum coupled model and its efficient algorithm were studied systematically, and the formulae for calculation of thermodynamic and mechanical parameters of metallic materials in micro/nano-scale were obtained. The heterogeneous structure and deformation of polycrystalline clusters in micro- and nano-scale were studied by means of the‘structural deformation’part of the atomic motion. Then the lattice structural transformation of atomic clusters was related with the continuum deformation, and the expressions of free energy density, entropy density and internal energy density, which were dependent on the micro-structural deformation and thermal vibration, were derived under the quasi-harmonic approximation assumptions, with some transient thermodynamic and mechanical parameters given. The numerical simulation of a tensioning test on a Cu nanowire proves correctness of the proposed model and validity of the algorithm.
- atom-continuum coupled (ACC) model,
- quasi-harmonic approximation assumption,
- free energy density,
- specific heat capacity

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References(26)

References

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