A bond counting model for accurate prediction of lattice parameter of bcc solid solution alloys

TL;DR

This paper introduces a bond counting model that accurately predicts lattice parameters of BCC high entropy alloys, outperforming Vegards Law without extensive computations.

Contribution

A novel bond counting approach combining ab initio data to improve lattice parameter predictions for BCC HEAs.

Findings

Model achieves RMSE of 0.006 Å, half of Vegards Law.

Accurately predicts lattice parameters without large DFT calculations.

Outperforms traditional Vegards Law in accuracy.

Abstract

Lattice Parameter is an important material feature in High Entropy Alloy (HEA) Design. Vegards Law is typically used to estimate lattice parameters but is often inaccurate for metal alloys due to an inability to account for charge transfer which can affect atomic volumes. The present study used ab initio simulation to calculate bond lengths between atoms of dissimilar elements in B2 intermetallic compounds which was then combined with a bond counting model to produce a model to estimate the lattice parameters of Refractory BCC HEAS. The model was tested using a supercell method which modeled various random solid solution HEAs. The proposed model produced lattice parameters with superior accuracy to Vegards Law without the need for large DFT calculations or fitting parameters. The proposed model had a root mean squared error (RMSE) of 0.006 Angstroms which is half that of Vegards Law RMSE (0.012 Angstrom).