Regular Article - Computational Methods
Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations
Department of Physics, PRIST, Chennai Campus, Manamai, 603102, Chennai, Tamil Nadu, India
2 Department of Materials Science and Engineering, University of Connecticut, 06269, Storrs, CT, USA
Accepted: 2 May 2021
Published online: 27 May 2021
Interstitial atoms have a significant influence on the structural, thermal and electronic properties and processes in refractory metals and their alloys. In the present study, the effect of oxygen impurity on the structure of pure V, Mo and W has been studied using Density Functional Theory (DFT) calculations. Single oxygen atom has been incorporated at the tetrahedral and octahedral sites to study the structural stability. In case of V and Mo, octahedral sites are energetically favorable, whereas for W, it is the tetrahedral site; this can be explained from the calculated values of formation energies for different V-O, Mo-O and W-O systems. A bcc to bct transition has been reported in all the systems with the introduction of interstitial oxygen atoms.
© The Author(s), under exclusive licence to EDP Sciences, SIF and Springer-Verlag GmbH Germany, part of Springer Nature 2021