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使用InterMatch进行原子接口的高通量初始设计

Eli Gerber¹, Steven B Torrisi^2,3, Sara Shabani⁴

¹School of Applied and Engineering Physics, Cornell University, Ithaca, NY, 14853, USA. eg587@cornell.edu.

Nature communications

|December 1, 2023

概括

InterMatch是一个新的计算框架,可以有效地预测接口属性,加速材料设计. 这种高通量方法利用现有的材料数据库来指导新型接口的发现.

科学领域:

材料科学材料科学材料科学
计算材料科学科学计算材料科学
凝聚物质物理学凝聚物质物理学

背景情况:

不同界面形成是具有巨大潜力的关键材料设计策略.
优化接口属性需要高效,高吞吐量方法,由于大设计空间.

研究的目的:

介绍InterMatch,一个用于预测接口属性的高通量计算框架.
展示InterMatch在预测电荷转移,应变和超级晶格结构方面的能力.
加快设计和发现新型材料接口的速度.

主要方法:

开发一个计算框架,InterMatch,利用来自数据库的批量材料属性 (例如,材料项目).
输入参数包括格子向量,状态密度和刚度张量.
从批量数据中估计接口特性 (电荷转移,应变,超级格子结构).

主要成果:

基准 InterMatch 预测与实验数据和密度函数理论计算对电荷转移进行比较.
成功地预测了多转变金属二二原化物MoSe2.2.的有希望的接口候选人.
通过探索低能超级格子来解释石墨烯/α-RuCl3超级细胞周期性的实验变化.

结论:

InterMatch提供了一种高效准确的方法来预测接口属性.
开源框架加速了材料设计和发现工作.
现在可以访问接口属性的在线数据库.

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