论文标题
应用机械应变对FCC Ni空缺聚类的影响
Effects of applied mechanical strain on vacancy clustering in FCC Ni
论文作者
论文摘要
使用分子动力学模拟研究了机械菌株下面部中心（FCC）Ni的辐照诱导的空置演化。施加的液压应变导致不同稳定形式的空缺簇，即应变> = +2％下的空隙，而堆叠断层四面体（SFT）在应变<= 0的情况下。SFT和空隙之间的直接过渡表明，增加的应变幅度促进了热力学稳定性和动力学进化。估计的自由能差可以通过考虑熵贡献来很好地验证动力学模拟结果，这表明在FCC NI中空位簇的热力学稳定性中起着重要作用。
Irradiation-induced vacancy evolution in face-centered cubic (FCC) Ni under mechanical strains was studied using molecular dynamics simulations. Applied hydrostatic strain led to different stable forms of vacancy clusters, i.e., voids under strain >= +2% and stacking fault tetrahedras (SFTs) under strain <= 0. Direct transitions between SFT and void revealed that increasing strain magnitude facilitated the thermodynamic stability and dynamical evolution. The estimated free energy difference could well validate the dynamical simulations results by accounting for entropic contribution, which was revealed to play an important role in the thermodynamic stability of vacancy clusters in FCC Ni.
