Acta Mechanica Solida Sinica

, Volume 24, Issue 1, pp 92–100 | Cite as

Self-adaptive molecule/cluster statistical thermodynamics method for quasi-static deformation at finite temperature

  • Hao Tan
  • Haiying Wang
  • Mengfen Xia
  • Fujiu Ke
  • Yilong Bai


Hybrid molecule/cluster statistical thermodynamics (HMCST) method is an efficient tool to simulate nano-scale systems under quasi-static loading at finite temperature. In this paper, a self-adaptive algorithm is developed for this method. Explicit refinement criterion based on the gradient of slip shear deformation and a switching criterion based on generalized Einstein approximation is proposed respectively. Results show that this self-adaptive method can accurately find clusters to be refined or transferred to molecules, and efficiently refine or transfer the clusters. Furthermore, compared with fully atomistic simulation, the high computational efficiency of the self-adaptive method appears very attractive.

Key words

self-adaptive slip shear deformation particle method approximation refinement criterion switching criterion 


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Copyright information

© The Chinese Society of Theoretical and Applied Mechanics and Technology 2011

Authors and Affiliations

  • Hao Tan
    • 1
    • 2
  • Haiying Wang
    • 1
  • Mengfen Xia
    • 3
  • Fujiu Ke
    • 4
  • Yilong Bai
    • 1
  1. 1.State Key Laboratory of Nonlinear Mechanics (LNM), Institute of MechanicsChinese Academy of SciencesBeijingChina
  2. 2.Graduate University of Chinese Academy of SciencesBeijingChina
  3. 3.Physics School of Peking UniversityBeijingChina
  4. 4.School of Physics and Nuclear Energy EngineeringBeijing University of Aeronautics and AstronauticsBeijingChina

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