Thermodynamic Stable Site for Interstitial alloy (N or O) in bcc-Refractory Metals using Density Functional Theory

TL;DR

This study uses density functional theory to identify the most stable interstitial sites for nitrogen and oxygen in bcc refractory metals molybdenum and niobium, revealing site preferences and their impact on deformation behavior.

Contribution

It provides the first detailed DFT analysis of interstitial N and O in Mo and Nb, highlighting site preferences and their relation to mechanical properties.

Findings

Mo-N and Mo-O prefer octahedral sites at low concentration

Nb-N and Nb-O prefer tetrahedral sites at low concentration

Solid solution formation is exothermic except for Mo-N

Abstract

Plasticity in body centered cubic (bcc) refractory metals are largely due to the stress tensor induced either by solute or thermal activation. The mechanism of the solute atom(s) residence causes instability in such metals. Earlier research have considered the mechanism of oxygen (O) or carbon (C) in tungsten (W), even though the major component of the environment is nitrogen (N). In this article, the density functional theory (DFT) was employed to investigate the thermodynamic stable site for an interstitial solute (N or O) in the bcc refractory metals (Mo and Nb) by calculating the equilibrium and structural parameters, dissolution energetics and volumetric strain. The dissolution mechanism of all the relaxed solid solution structures were predicted to be an exothermic reaction from the supersaturated cell to the low concentration (1.82 at.%) except for Mo-N solid solution. Convergence of volumetric strain was observed at the low concentration of the solute. At this point, the solid solution of Mo-N and Mo-O had a less measure of global stress (less distortion) at the octahedral (o) site while that of Nb-N and Nb-O were at the tetrahedral (t) site. This certainly shows why this two bcc-refractory metals in groups VB (Nb) and VIB (Mo) of the periodic table exhibit different deformation behaviours giving their difference in site preference stability.