Computational prediction of ideal strength for a material

2023/09/03 by Zixun Wang, Wang, Zixun, Xingyu Wang +9 · 1 citation
Engineering · Materials Science · #Advanced ceramic materials synthesis #Boron and Carbon Nanomaterials Research #Computational Physics (physics.comp-ph) #FOS: Physical sciences #Materials Science (cond-mat.mtrl-sci) #Metal and Thin Film Mechanics

paper · pdf · doi:10.48550/arxiv.2309.01137

openalex publication_date 2023/09/03 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28

Abstract

The ideal strength is crucial for predicting material behavior under extreme conditions, which can provide insights into material limits, guide design and engineer for enhanced performance and durability. In this work, we present a method within an allows for the estimation of tensile, shear, and indentation strengths in any crystallographic direction or plane. We have examined the strain-stress relationships of several well-known structures and compared our findings with previous work, demonstrating the effectiveness of our approach. Moreover, we performed extensive investigations into the indentation strength of hexagonal WC, \beta-SiC, and MgAl₂O₄. The current study uncovers the modes of structural deformation and the underlying atomistic mechanisms. The insights gained from this study have significant implications for the further exploration and design of superhard materials.

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