Journal of Nuclear Materials ( IF 3.1 ) Pub Date : 2020-11-25 , DOI: 10.1016/j.jnucmat.2020.152659 Shasha Huang , Haohua Wen , Qing Guo , Biao Wang , Kan Lai
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 and stacking fault tetrahedras (SFTs) under . Direct transitions between SFT and void revealed that increasing 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.
中文翻译:
机械应力对FCC Ni空位聚集的影响
使用分子动力学模拟研究了在机械应变下面心立方(FCC)Ni中辐照引起的空位演化。施加静水应变 导致出现不同的稳定形式的空缺簇,即在 和堆垛层错四面体(SFT) 。SFT和空隙之间的直接过渡表明,增加幅度促进了热力学稳定性和动力学演化。通过考虑熵的贡献,估计的自由能差可以很好地验证动力学模拟结果,这被证明在FCC Ni空位簇的热力学稳定性中起着重要作用。