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科技工作者之家 2020-04-12
来源:知社学术圈
研究物质相变对于理解化学反应的微观机理和合成新材料至关重要,而确定相变的过渡态和最低能量路径是研究物质相变的基本问题。近年来,人们发展了多种实验技术,如利用冷却的阴离子前驱体和高分辨电子光谱技术研究分子化学反应,并直接观察到F+H2的反应共振。然而,这些实验技术在研究复杂的固-固相变过渡态和最低能量路径上还面临着较大的挑战。因此,理论预测固-固相变过渡态和最低能量路径成为该领域的一个研究热点。
对于包含N个原子的固体结构相变,其可能的相变路径数目巨大(~N!)。因此,理论确定固-固相变过渡态和最低能量路径属于典型的NP-hard问题,通过穷举的搜索策略是不切实际的。An Automated Predictor for Identifying Transition States in Solids
Ketao Yin, Pengyue Gao, Xuecheng Shao, Bo Gao, Hanyu Liu, Jian Lv,
John S. Tse, Yanchao Wang,& Yanming Ma
The minimum energy path (MEP) and transition state are two key parameters in the investigation of the mechanisms of chemical reactions and structural phase transformations. However, determination of transition paths in solids is challenging. We present an evolutionary method to search for the lowest energy path and the transition state for pressure-induced structural transformations in solids without any user input or a prior guess of possible paths. Instead, the initial paths are chosen stochastically by connecting randomly selected atoms from the initial to final structure. The MEP of these trials paths were computed and ranked in order of the energies. The matrix particle swarm optimization algorithm is then used to generate improved transition paths. The procedure is repeated until the lowest energy MEP is found. This method is validated by reproducing results of several known systems. The new method also successfully located the MEP for the direct low-temperature pressure induced transformation of face centered-cubic (FCC) silicon to the simple hexagonal(sh) phase and FCC lithium to a complex body centered-cubic cI16 high pressure phase. The proposed method provides a convenient, robust, and reliable approach to identify the MEP of phase transformations. The method is general and applicable to a variety of problems requiring the location of the transition state.来源:zhishexueshuquan 知社学术圈
原文链接:https://mp.weixin.qq.com/s?__biz=MzIwMjk1OTc2MA==&mid=2247502312&idx=3&sn=473ab62b9cd97f77558ad029ae00e1fb&chksm=96d43717a1a3be01092a7193f9b6f3ce830105240ff3f5fa725544ebbfb033395b559405ef9c#rd
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