Molecular-dynamics study of lattice-defect-nucleated melting in silicon.
Molecular-dynamics study of lattice-defect-nucleated melting in silicon.
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DOI：
10.1103/physrevb.40.2831
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发表时间：
1989-08
期刊：
影响因子：
--
通讯作者：
Phillpot;Lutsko;Wolf;Yip
中科院分区：
文献类型：
--
作者：
Phillpot;Lutsko;Wolf;Yip
采用分子动力学方法和Stillinger-Weber势研究了硅（110）面上大角度扭曲晶界和自由表面的高温行为。据发现，以上的热力学熔点，熔融成核在晶界或表面，并通过系统传播的速度随温度的增加。我们得出结论，由于相对较快的形核时间，在真实的晶体中，熔化应该在晶界和表面开始，这一结论与实验完全雅阁。
The high-temperature behavior of both a high-angle twist grain boundary and a free surface on the (110) plane of silicon are investigated using molecular dynamics and the Stillinger-Weber potential. It is found that, above the thermodynamic melting point, melting is nucleated at the grain boundary or surface and propagates through the system with a velocity that increases with temperature. We conclude that, due to the relatively fast nucleation times, melting in real crystals should be initiated at grain boundaries and surfaces, a conclusion that is entirely in accord with experiment.