吞吐量
计算机科学
磷烯
张量(固有定义)
工作(物理)
计算科学
材料科学
石墨烯
机械工程
纳米技术
数学
几何学
工程类
电信
无线
作者
Haidi Wang,Tao Li,Xiaofeng Liu,Weiduo Zhu,Zhao Chen,Zhongjun Li,Jinlong Yang
出处
期刊:Molecules
[MDPI AG]
日期:2023-05-25
卷期号:28 (11): 4337-4337
被引量:3
标识
DOI:10.3390/molecules28114337
摘要
Two-dimensional (2D) materials have been a research hot topic in the passed decades due to their unique and fascinating properties. Among them, mechanical properties play an important role in their application. However, there lacks an effective tool for high-throughput calculating, analyzing and visualizing the mechanical properties of 2D materials. In this work, we present the mech2d package, a highly automated toolkit for calculating and analyzing the second-order elastic constants (SOECs) tensor and relevant properties of 2D materials by considering their symmetry. In the mech2d, the SOECs can be fitted by both the strain-energy and stress-strain approaches, where the energy or strain can be calculated by a first-principles engine, such as VASP. As a key feature, the mech2d package can automatically submit and collect the tasks from a local or remote machine with robust fault-tolerant ability, making it suitable for high-throughput calculation. The present code has been validated by several common 2D materials, including graphene, black phosphorene, GeSe2 and so on.
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