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

TL;DR

MyElas is an automated toolkit that streamlines high-throughput calculation, analysis, and visualization of elastic properties of solids using first-principles methods, significantly accelerating materials screening processes.

Contribution

It introduces an integrated, fully automated framework for calculating elastic constants and related properties from first-principles, with visualization capabilities for materials research.

Findings

Validated on typical systems, demonstrating accuracy and efficiency.

Enables rapid screening of candidate materials based on elastic properties.

Provides detailed visualizations of elastic anisotropy.

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.