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埃瓦尔德固体解决方案:一种高通量应用程序,用于快速采样稳定站点安排的离子固体解决方案

Seong-Hoon Jang¹, Randy Jalem¹, Yoshitaka Tateyama¹

¹Center for Green Research on Energy and Environmental Materials (GREEN), National Institute for Materials Science (NIMS), 1-1 Namiki, Tsukuba, Ibaraki 305-0044, Japan.

The journal of physical chemistry. A

|June 29, 2023

概括

一个新的应用程序,EwaldSolidSolution,可以快速取样离子固体溶液的位置安排. 这种计算成本低廉的方法通过有效地识别稳定的配置来加速材料设计.

科学领域:

材料科学材料科学材料科学
计算化学计算化学
固态化学固态化学

背景情况:

数据驱动的材料设计需要在离子固体溶液中有效地采样许多现场安排.
现有的采样这些安排的方法往往是计算昂贵和耗时.

研究的目的:

开发一种快速,高通量应用程序,用于在离子固体溶液中的采样场所安排.
显著降低与识别稳定和超稳定配置相关的计算成本.

主要方法:

开发了EwaldSolidSolution应用程序,用于有效计算Ewald库伦比能量.
利用大规模并行处理来详尽估计不同站点的能量.
该方法应用于代表性的固体电解质Li10GeP2S12和Na3Zr2Si2PO12.

主要成果:

成功计算了超过2亿个场地安排的能量,每个例子不到两分钟.
实现了大约0.005毫秒的计算速度,比现有方法有了显著的改进.
证明了埃瓦尔德·库伦比克能量和密度函数理论计算之间的正相关性,使稳定样本的识别成为可能.
在低能排列中观察到不同价值的近邻对的明显形成.

结论:

埃瓦尔德SolidSolution应用程序大大降低了采样离子固体溶液现场安排的计算成本.
这种计算成本低廉的算法有效地揭示了 (元) 稳定的材料配置.
开发的工具准备加速用于离子固体溶液的材料设计过程.

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