使用嵌入原子势分子动力学方法,对bcc-Fe在等温压缩(沿[001]晶向)下的相变(bcc至hcp)的微观过程进行了数值模拟.结果表明,当应力超过相变阈值,hcp相开始形核并沿(011)面长大成片状体系,同时系统进入超应力松弛状态;平均应力及hcp相质量分数在初始形核时发生突变,之后与体系的体积变化近似呈线性关系;纵向偏应力与相变质量分数在整个相变过程保持线性关系;混合相中,hcp相的平均势能高于bcc相.
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