Supplementary material from \"Atomistic mechanisms of phase nucleation and propagation in a model two-dimensional system\"

Fei Shuang, Penghao Xiao, Liming Xiong & Wei Gao
We present a computational study on the solid–solid phase transition of a model two-dimensional (2D) system between hexagonal and square phases under pressure. The atomistic mechanism of phase nucleation and propagation are determined using solid-state Dimer and nudged elastic band (NEB) methods. The Dimer is applied to identify the saddle configurations and NEB is applied to generate the transition minimum energy path (MEP) using the outputs of Dimer. Both the atomic and cell degrees of...
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