Ab-initio elastic tensor of cubic Ti$_{0.5}$Al$_{0.5}$N alloy: the dependence of the elastic constants on the size and shape of the supercell model

TL;DR

This paper evaluates the accuracy of supercell models in predicting the elastic properties of cubic Ti$_{0.5}$Al$_{0.5}$N alloy, emphasizing the importance of symmetry-based techniques for reliable elasticity modeling.

Contribution

It introduces a symmetry-based projection method to improve the modeling of elastic constants in alloy supercells, demonstrating its effectiveness for Ti$_{0.5}$Al$_{0.5}$N.

Findings

Accurate elastic constants: $C_{11}=447$ GPa, $C_{12}=158$ GPa, $C_{44}=203$ GPa with 3% error.

Zener's elastic anisotropy: $A=1.40$ with 6% error.

Proper supercell selection and symmetry considerations are crucial for reliable elasticity predictions.

Abstract

In this study we discuss the performance of approximate SQS supercell models in describing the cubic elastic properties of B1 (rocksalt) Ti$_{0.5}$Al$_{0.5}$N alloy by using a symmetry based projection technique. We show on the example of Ti$_{0.5}$Al$_{0.5}$N alloy, that this projection technique can be used to align the differently shaped and sized SQS structures for a comparison in modeling elasticity. Moreover, we focus to accurately determine the cubic elastic constants and Zener's type elastic anisotropy of Ti$_{0.5}$Al$_{0.5}$N. Our best supercell model, that captures accurately both the randomness and cubic elastic symmetry, results in $C_{11}=447$ GPa, $C_{12}=158$ GPa and $C_{44}=203$ GPa with 3% of error and $A=1.40$ for Zener's elastic anisotropy with 6% of error. In addition, we establish the general importance of selecting proper approximate SQS supercells with symmetry arguments to reliably model elasticity of alloys. In general, we suggest the calculation of nine elastic tensor elements - $C_{11}$, $C_{22}$, $C_{33}$, $C_{12}$, $C_{13}$, $C_{23}$, $C_{44}$, $C_{55}$ and $C_{66}$, to evaluate and analyze the performance of SQS supercells in predicting elasticity of cubic alloys via projecting out the closest cubic approximate of the elastic tensor. The here described methodology is general enough to be applied in discussing elasticity of substitutional alloys with any symmetry and at arbitrary composition.