Nudged elastic band method for solid-solid transition under finite deformation
Nudged elastic band method for solid-solid transition under finite deformation
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DOI：
10.1063/1.5113716
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发表时间：
2019-08-07
影响因子：
4.4
通讯作者：
Gao, Wei
中科院分区：
文献类型：
--
作者：
Ghasemi, Arman;Xiao, Penghao;Gao, Wei
固体微推弹性带（SSNEB）方法可以用来寻找固体在外部应力场作用下的固-固相变路径。然而，以前的SSNEB方法可能会导致不准确的障碍和偏离的反应路径下的应力和有限变形的过渡，由于不准确的评估的外部工作的贡献，在pupies。本文提出了一种求解有限变形下固体相变路径的有限变形轻推弹性带方法。FD-NEB的应用程序的硅从金刚石相的β-锡相单轴压缩下的相变。并与广义固体轻推弹性带法的结果进行了比较。
Solid-state nudged elastic band (SSNEB) methods can be used for finding solid-solid transition paths when solids are subjected to external stress fields. However, previous SSNEB methods may lead to inaccurate barriers and deviated reaction paths for transitions under stress and finite deformation due to an inaccurate evaluation of the external work contributions in enthalpies. In this paper, a finite deformation nudged elastic band (FD-NEB) method is formulated for finding transition paths of solids under finite deformation. Applications of FD-NEB to a phase transition of silicon from the diamond phase to the beta-tin phase under uniaxial compression are presented. The results are compared with those from the generalized solid-state nudged elastic band method.