A method to predict energy barriers in stress modulated solid-solid phase transitions
A method to predict energy barriers in stress modulated solid-solid phase transitions
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DOI：
10.1016/j.jmps.2019.103857
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发表时间：
2020-04-01
影响因子：
5.3
通讯作者：
Gao, Wei
中科院分区：
文献类型：
--
作者：
Ghasemi, Arman;Gao, Wei
可以施加应力来调节固体固相变，因为应力改变了决定相变速率的转变能垒。势垒越低，相变速率越高，发生相变的可能性越大。本文提出了一种新的理论方法——有限变形贝尔理论（FD-BT），它是在原始贝尔理论的概念基础上发展起来的，用于预测作为施加应力场函数的过渡障碍。该理论应用于研究两种模型材料的相变，这两种材料表现出不同的转变机制：2D MoTe2 从 2H 相到 1T' 相，硅从金刚石相到 β-锡相。将理论预测与有限变形微移弹性带（FD-NEB）方法获得的原子模拟结果进行比较，该方法最近被开发用于计算有限变形下过渡的应力相关势垒。 (C) 2019 Elsevier Ltd. 保留所有权利。
Stress can be applied to modulate solid solid phase transitions because the stress changes the transition energy barrier which determines the phase transition rate. The lower the barrier, the higher the rate and more likely the phase transition occurs. This paper presents a new theoretical method - finite deformation Bell theory (FD-BT), which is developed based on the concept of the original Bell theory, for predicting transition barriers as a function of the applied stress field. The theory is applied to study the phase transitions of two model materials which exhibit distinct transition mechanisms: 2D MoTe2 from 2H phase to 1T' phase, and silicon from diamond phase to beta-tin phase. The theoretical predictions are compared with the atomistic simulation results obtained from the finite deformation nudged elastic band (FD-NEB) method, which has been recently developed to compute stress dependent barriers of the transitions under finite deformation. (C) 2019 Elsevier Ltd. All rights reserved.