α铁晶界熵及表面张力的分子动力学模拟

MOLECULAR DYNAMICS SIMULATION OF ENTROPY AND SURFACE TENSION FOR GRAIN BOUNDARY OF α-Fe

摘要: 晶界也是一种界面。表面张力是晶界的一个重要的热力学量。本文采用计算机分子动力学模拟(CMD)方法计算 α-Fe,∑=9 的晶界在不同温度和压力下的表面张力,结果与实验值的比较是满意的。发现熵对晶界的表面张力的贡献是很小的,通常可以忽略不计。

Abstract: The grain boundary is an interface, and the surface tension is one of its important thermodynamic property. In this paper, the surface tension of the grain boundary for α-Fe,Σ= 9 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 grain boundary is an interface, and the surface tension is one of its i...