Stability of the $\omega$ structure of transition elements

TL;DR

This study investigates the thermodynamical and mechanical stability of the $ $ structure in 27 transition elements using first-principles calculations, revealing stability patterns related to electronic structure and alloy composition.

Contribution

It provides a comprehensive first-principles analysis of the stability of the $ $ structure across transition elements and alloys, highlighting conditions for its stability.

Findings

Group 4 elements favor the $ $ structure energetically and mechanically.

Certain group 7 elements' $ $ structure is also mechanically stable.

Binary alloys show concentration ranges where the $ $ structure is most stable.

Abstract

Properties of the $\omega$ structure are investigated for 27 transition elements from the viewpoints of thermodynamical and mechanical stability based on first-principles calculations. The thermodynamical stability of the $\omega$ structure is compared with those for the body-centered cubic (BCC), face-centered cubic (FCC), and hexagonal close-packed (HCP) structures. Similarly to the case of those popular crystal structures, the occupation number for $d$ orbitals is found to roughly determine relative energy and volume of the nonmagnetic (NM) $\omega$ structure. For the group 4 elements (Ti, Zr, and Hf), the $\omega$ structure is almost the lowest in energy among the investigated crystal structures and is also mechanically stable. The $\omega$ structure of the group 7 elements (Mn, Tc, and Re) is also mechanically stable. The $\omega$ Fe is found to exhibit a complicated magnetic state that is different from the ferromagnetic (FM) and NM ones. This magnetic state is the most favorable among the investigated magnetic states. The $\omega$ Fe in this magnetic state is also mechanically stable. Energies of binary alloys composed of the elements in the group 4 and those in the groups 5 and 6 are estimated by linear interpolation, and most of the alloys show concentration ranges where the $\omega$ structure is the lowest in energy among the investigated crystal structures.