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中国物理学会期刊

金属Al表面熔化各向异性的分子动力学模拟

CSTR: 32037.14.aps.58.2667

Molecular dynamics simulation of the anisotropy of surface melting of metal Al

CSTR: 32037.14.aps.58.2667
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  • 采用嵌入原子势,使用分子动力学方法对金属Al不同低指数晶面的表面熔化现象分别进行了模拟.分析了熔化过程中样品结构组态的变化.模拟结果表明对于不同的自由表面,表面熔化呈现出明显的各向异性行为.Al(110)面在低于熔点的温度之下发生预熔化;(111)与(001)面都出现过热现象.与(111)面不同,(001)面发生过热现象时表面原子层为类液层,而(111)面仍然保持很好的晶格结构,即预熔化的Al(001)面在高于熔点的温度下,仍可以在很长的时间内处于相对稳定的亚稳态.由模拟得到Al的热力学熔点为950 K左右,与实验值基本符合.

     

    Molecular dynamics simulations are used to investigate the surface melting processes of three low-index surfaces of aluminum. We find that the surface melting is anisotropic for different surfaces by analyzing the variation of the microstructures during melting. Although (001) and (111) surfaces can both sustain overheating, the microstructures of them are different. There is a thin disordered quasi-liquid film on (001) surface when overheated while the (111) surface is crystalline. It is surprising that the melted (001) surface can be overheated. The velocity of melting is calculated for all the surfaces at different temperatures, and the melting point is extrapolated to be 950 K±9 K which agrees with the experimental data of 9335 K.

     

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