Nudged elastic band method for solid-solid transition under finite deformation

Abstract

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 β-tin phase under uniaxial compression are presented. The results are compared with those from the generalized solid-state nudged elastic band method.