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.
Using EAM potential and molecular dynamics (MD), we simulate the transition (bcc to hcp) in bcc-Fe under isothermal compression (along [001] orientation). Simulated results reveal that while stress beyond transition threshold, hcp nucleations appear and form flaky grains along (110) face and the system shows an over-relaxation of stress. Mean stress and hcp mass percent increase linearly with volume compression during the growth of hcp nucleations, and longitudinal deviatonic stress reduces linearly with hcp mass percent for the whole transition process. Average potential of hcp atoms are greater than those of bcc atoms.
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