Hybrid Thermodynamic/Cellular Automaton Modeling for Temperature-Varying Grain Growth of Nanocrystalline Metals

作者：Wei, Jun; Song, Xiaoyan^*; Huang, Chuan; Xu, Wenwu; Han, Qingchao

来源：Journal of Computational and Theoretical Nanoscience, 2010, 7(1): 218-223.

DOI：10.1166/jctn.2010.1349

• Nanoscale Thermodynamics
• Nanocrystalline
• Nanograin Boundaries
• Grain Growth
• Cellular Automaton

A hybrid thermodynamic/Cellular Automaton (CA) model was developed by introducing the thermodynamic functions of the nanocrystalline metals into the CA simulation algorithm The Gibbs free energy of the nanocrystalline material is the sum of the energies of the nanograin boundaries and the nanograin interior, with the grain-boundary atom fraction denoting the ratio of the different contributions. The change of the Gibbs free energy of the material system was used as the criterion for modeling the microstructure evolution. The nanograin growth with the temperature was simulated using the hybrid model, and the grain growth kinetics of the nanocrystalline metals were predicted. The simulation result that the rapid discontinuous grain growth takes place in a temperature range of 800-900 K in the nanocrystalline Cu was consistent with the experimental investigations on the temperature-varying grain growth behavior of nanocrystalline Cu. The hybrid model is applicable to predictions on the thermal stability of the nanocrystalline metals.

• 出版日期2010-1
• 单位北京工业大学