Molecular dynamics simulation of entropy and surface tension for grain boundary of α-Fe |
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Authors: | Ding Jiaqiang Chen Zhiying |
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Institution: | (1) Institute of Mechanics, Chinese Academy of Sciences, 100080 Beijing |
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Abstract: | The grain boundary is an interface and the surface tension is one of its important thermodynamic properties. In this paper,
the surface tension of the ∑9 grain boundary for α-Fe at various temperatures and pressures is calculated by means of Computer
Molecular Dynamics (CMD). The results agree satisfactorily with the experimental data. It is shown that the contribution of
entropy to surface tension of grain boundary can be ignored.
The project supported by the National Natural Science Foundation of China and the Science Foundation of Chinese Academy of
Sciences. |
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Keywords: | grain boundary entropy surface tension computer molecular dynamics simulation α -iron |
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