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

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  • Sutapa Ghosh

    (PRIST, Chennai Campus)

  • Chanchal Ghosh

    (University of Connecticut)

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. Graphic abstract

Suggested Citation

  • Sutapa Ghosh & Chanchal Ghosh, 2021. "Effect of oxygen interstitials on structural stability in refractory metals (V, Mo, W) from DFT calculations," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 94(5), pages 1-9, May.
    • Handle: RePEc:spr:eurphb:v:94:y:2021:i:5:d:10.1140_epjb_s10051-021-00110-1
    DOI: 10.1140/epjb/s10051-021-00110-1
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    1. Douglas R. MacFarlane & Junhua Huang & Maria Forsyth, 1999. "Lithium-doped plastic crystal electrolytes exhibiting fast ion conduction for secondary batteries," Nature, Nature, vol. 402(6763), pages 792-794, December.
    2. Ningning Zhang & Yujuan Zhang & Yu Yang & Ping Zhang & Ziyu Hu & Changchun Ge, 2017. "Trapping of helium atom by vacancy in tungsten: a density functional theory study," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 90(5), pages 1-5, May.
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