ADAIS: Automatic Derivation of Anisotropic Ideal Strength via high-throughput first-principles computations

TL;DR

The paper introduces ADAIS, an open-source tool that automates the calculation of anisotropic ideal strength and related mechanical properties for crystalline materials using high-throughput first-principles methods, aiding material design.

Contribution

ADAIS is the first automatic, open-source code capable of deriving anisotropic ideal strength and related properties for diverse crystalline materials with any symmetry.

Findings

Successfully derived mechanical properties for various crystalline materials

Validated the code against multiple tests and evaluations

Demonstrated high efficiency and broad applicability

Abstract

Anisotropic ideal strength is a fundamental and important plasticity parameter in scaling the intrinsic strength of strong crystalline materials, and is a potential descriptor in searching and designing novel hard/superhard materials. However, to the best of our knowledge, an automatic derivation of anisotropic ideal strength has not been implemented in any open-source code available so far. In this paper, we present our developed ADAIS code, an automatic derivation of anisotropic ideal strength via high-throughput first-principles computations for both three-dimensional and two-dimensional crystalline materials with any symmetry, as well as for an ideal interface model. Several fundamental mechanical quantities can be automatically derived, including ideal tensile and shear strengths through affine deformation, universal binding energy and generalized stacking fault energy, as well as the ideal cleavage and slide stresses through alias deformation. The implementation of this code has been comprehensively demonstrated and critically validated by a lot of evaluations and tests of various crystalline materials with different symmetry, indicating that our code could provide a high-efficiency solution to quantify the strength of strong solids.