mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials

• Published in: Molecules (Basel, Switzerland) Vol. 28; no. 11; p. 4337
• Main Authors: Wang, Haidi, Li, Tao, Liu, Xiaofeng, Zhu, Weiduo, Chen, Zhao, Li, Zhongjun, Yang, Jinlong
• Format: Journal Article
• Language: English
• Published: Switzerland MDPI AG 25.05.2023; MDPI
• Subjects: 2D materials; Automation; Boron nitride; Deformation; DFT; Elastic properties; Energy; Engines; Fault tolerance; First principles; Graphene; high-throughput; Linear equations; Mechanical properties; Phosphorene; Principles; Shear strain; Strain; Toolkits; Two dimensional materials; DFT; mechanical properties; 2D materials; high-throughput
• ISSN: 1420-3049; 1420-3049
• DOI: 10.3390/molecules28114337

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 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 , 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 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.