结构上受约束的进化算法用于发现和设计元稳定阶段
Busheng Wang1, Katerina P Hilleke1, Samad Hajinazar1
1Department of Chemistry, State University of New York at Buffalo, Buffalo, New York 14260-3000, United States.
Journal of chemical theory and computation
|October 19, 2023
概括
这项研究引入了一种新的计算方法,通过考虑超出能量范围的结构特征来预测超稳定的材料. 这种方法有助于发现具有独特性质的新材料,用于各种应用.
科学领域:
- 材料科学 材料科学 材料科学
- 计算化学计算化学
- 晶体学 晶体学是指结晶学.
背景情况:
- 超稳定材料表现出有价值的特性,但仅使用传统基于能源的方法就很难预测.
- 现有的晶体结构预测算法往往忽略了代表局部热力学平衡的潜在可合成的元稳定相.
- 纯能量过的局限性阻碍了各种材料结构的发现.
研究的目的:
- 开发和实施一种新的计算方法来预测元稳定晶体结构.
- 整合结构特征,如局部秩序和对称性,进化晶体结构的搜索.
- 识别具有创新应用潜力的新型超稳定材料.
主要方法:
- 开发了一种新方法,将局部晶体顺序 (协调号,化学环境) 和对称性 (布拉瓦斯格子,空间组) 结合起来,用于过候选结构.
- 整合了这种基于特征的过与XtalOpt进化算法进行晶体结构预测.
- 在已知的转移稳定系统上对该方法进行了基准测试:XeN8,brookite TiO2和高压BaH4相.
主要成果:
- 成功预测已知的转移稳定阶段,证明了该方法的有效性.
- 确定了一种新型的转移稳定的胺盐,P1̅ WC3N6,其能量比之前提出的结构低.
- 新相P1̅ WC3N6的能量低于最近计算研究中的两个相.
结论:
- 拟议的方法通过考虑结构特征,提高了对超稳定材料的预测.
- 这种方法可以帮助识别已经合成的化合物的结构.
- 它为发现具有理想材料性质的新合成目标提供了一条途径.
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