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| Computations of the thermo-mechanical behaviors of polycrystalline structures at micro-scale based on molecular dynamics |
| Received:August 20, 2010 Revised:March 01, 2011 |
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| DOI：10.7511/jslx20121017 |
| KeyWord:molecular dynamics simulations continuum models polycrystalline structures micro-scale thermo-mechanical behaviors |
| Author | Institution |
| 田霞 |
河海大学, 南京 |
| 崔俊芝 |
中国科学院 数学与系统科学研究院, 北京 |
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| Abstract: |
| A numerical method based on molecular dynamics simulations for modeling thermo-mechanical behaviors of polycrystalline materials at micro-scale is presented.The main point is,the conservation laws should be satisfied both at the continuum models and atomic levels at the micro-scale.Compared with conventional continuum mechanics,the continuum fluxes in our model are calculated through molecular dynamics simulations.Hence,empirical constitutive laws can be bypassed. |