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Lattice Parameter is an important material feature in High Entropy Alloy(HEA) Design. Vegards Law is typically used to estimate lattice parameters butis often inaccurate for metal alloys due to an inability to account for chargetransfer which can affect atomic volumes. The present study used ab initiosimulation to calculate bond lengths between atoms of dissimilar elements in B2intermetallic compounds which was then combined with a bond counting model toproduce a model to estimate the lattice parameters of Refractory BCC HEAS. Themodel was tested using a supercell method which modeled various random solidsolution HEAs. The proposed model produced lattice parameters with superioraccuracy to Vegards Law without the need for large DFT calculations or fittingparameters. The proposed model had a root mean squared error (RMSE) of 0.006Angstroms which is half that of Vegards Law RMSE (0.012 Angstrom).

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