MyElas: an automatized tool-kit for high-throughput calculation, post-processing and visualization of elasticity and related properties of solids

DOI10.1016/J.CPC.2022.108495arXiv2210.01367WikidataQ114192608 ScholiaQ114192608MaRDI QIDQ6160108FDOQ6160108

Authors:

Publication date: 9 May 2023

Published in: Computer Physics Communications (Search for Journal in Brave)

Abstract: Elasticity is one of the most fundamental mechanical properties of solid. In high-throughput design of advanced materials, there is an imperative demand for the capability to quickly calculate and screen a massive pool of candidate structures. A fully automatized pipeline with minimal human intervention is the key to provide high efficiency to achieve the goal. Here, we introduce a tool-kit MyElas that aims to address this problem by forging all pre-processing, elastic constant and other related property calculations, and post-processing into an integrated framework that automatically performs the assigned tasks to drive data flowing through parallelized pipelines from input to output. The core of MyElas is to calculate the second and third order elastic constants of a solid with the energy-strain method from first-principles. MyElas can auto-analyze the elastic constants, to derive other related physical quantities. Furthermore, the tool-kit also integrates a visualization function, which can, for example, plot the spatial anisotropy of elastic modulus and sound velocity of monocrystalline. The validity and efficiency of the toolkit are tested and bench-marked on several typical systems.

Full work available at URL: https://arxiv.org/abs/2210.01367

zbMATH Keywords

elastic propertiessound velocityhigh-throughput computingautomatizationpost-processing analysis

Mathematics Subject Classification ID

Statistical mechanics, structure of matter (82-XX) Mechanics of deformable solids (74-XX)

Cites Work

• EIGENTENSORS OF LINEAR ANISOTROPIC ELASTIC MATERIALS
• Visualising elastic anisotropy: theoretical background and computational implementation
• Second-order elastic constants of a solid under stress

Cited In (2)

• MAELAS: MAgneto-ELAStic properties calculation via computational high-throughput approach
• \textsc{El}\textit{A}\textsc{Tools}: a tool for analyzing anisotropic elastic properties of the 2D and 3D materials

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