Static Local Lattice Distortion in BCC Refractory High-Entropy Alloys: A DFT Study of NbTaTiV, TiZrNbMo, and HfZrNbMo

Local lattice distortion (LLD) arising from atomic size mismatch is an important structural feature of body-centered cubic (BCC) refractory high-entropy alloys (RHEAs). Reported LLDs are often difficult to compare across alloys because studies use different definitions and reference lattices. In this paper, we computed a consistent static DFT baseline for width-based LLD descriptors for three equimolar quaternary BCC RHEAs: NbTaTiV, TiZrNbMo, and the sparsely reported HfZrNbMo. The alloys were modeled as 128-atom special quasi-random structures and fully relaxed using density functional theory (DFT). Two complementary descriptors were evaluated from the relaxed geometries using a consistently defined reference lattice: a displacement-based metric derived from atomic off-site displacements and a shell-resolved bond length broadening metric for the first and second coordination shells. The resulting LLD descriptors have the lowest values for NbTaTiV, intermediate values for TiZrNbMo, and the highest for HfZrNbMo. Element-resolved analysis shows that individual species contribute differently to the overall distortion, information that is not captured by global descriptors alone. The pretrained MACE machine learning interatomic potential is assessed as a pre-relaxation step prior to DFT relaxation, as well as for screening candidate lattice parameters for HfZrNbMo.