Wang, H.; Li, T.; Liu, X.; Zhu, W.; Chen, Z.; Li, Z.; Yang, J. mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials. Molecules2023, 28, 4337.
Wang, H.; Li, T.; Liu, X.; Zhu, W.; Chen, Z.; Li, Z.; Yang, J. mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials. Molecules 2023, 28, 4337.
Wang, H.; Li, T.; Liu, X.; Zhu, W.; Chen, Z.; Li, Z.; Yang, J. mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials. Molecules2023, 28, 4337.
Wang, H.; Li, T.; Liu, X.; Zhu, W.; Chen, Z.; Li, Z.; Yang, J. mech2d: An Efficient Tool for High-Throughput Calculation of Mechanical Properties for Two-Dimensional Materials. Molecules 2023, 28, 4337.
Abstract
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 plays an important role for their application. However, there lacks an effective tool for high-throughput calculating, analysing and visualizing the mechanical properties of 2D materials. In this work, we present, mech2d package, a highly automated toolkit for calculating and analysing second-order elastic constants (SOECs) tensor and relevant properties of 2D materials with considering their symmetry. In the mech2d, the SOECs can be fitted by both strain-energy and stress-strain approach, where the energy or strain can be calculated by first-principles engine, such as VASP. As a key feature, the mech2d package can automatically submit and collect the tasks from local or remote machine with robust fault-tolerant ability, make 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.
Copyright:
This is an open access article distributed under the Creative Commons Attribution License which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.
