采用分子动力学方法模拟了纯铜的凝固过程，考察了在不同冷却速度条件下纯铜相转变过程中的结构变化特点。原子间相互作用势采用ＥＡＭ势结构分析采用键取向序和对分析技术．计算结果表明，ＥＡＭ势完全适用于处理较复杂的无序体系．液态的偶关联函数计算与实验结果符合的很好。非晶转变点的计算值与其它理论方法得出的预测值十分接近。给出了液态、过冷液态、非晶态和晶态转变时的微观结构信息。
The structural characteristics of liquid Cu and structural evolution during rapid cooling have been simulated by MD technique. EAM was used as many-body interaction.Bond orientational order parameters and pair analysis technique were applied to detect the microstructure of liquid, supercooled liquid. non- crystalline and crystalline states. It was shown that EAM is able to describe the complicated disorder system. The calculated pair distribution function was almost the same as the experimental result.The calculated critical point of non-crystalline transition was in reasonable agreement with theoretical value.LI Xiaoping,Department of Physical Chemistry, University of Science and Technology Beijing,Beijing 100083
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