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Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations

  • Regular Article - Computational Methods
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Abstract

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.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The supporting data of this study are available from the corresponding author upon reasonable request.]

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Author information

Authors and Affiliations

  1. Department of Physics, PRIST, Chennai Campus, Manamai, Chennai, Tamil Nadu, 603102, India

    Sutapa Ghosh

  2. Department of Materials Science and Engineering, University of Connecticut, Storrs, CT, 06269, USA

    Chanchal Ghosh

Authors
  1. Sutapa Ghosh
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  2. Chanchal Ghosh
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Contributions

SG carried out the DFT Modeling and calculations, prepared the manuscript. CG conceptualized the study and reviewed the manuscript.

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Correspondence to Sutapa Ghosh.

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Ghosh, S., Ghosh, C. Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations. Eur. Phys. J. B 94, 114 (2021). https://doi.org/10.1140/epjb/s10051-021-00110-1

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