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Elucidating hydrogen assisting vacancy formation in metals: Mo and Nb as examples

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  • An-Yuan Gao
  • Yue-Lin Liu
  • Zhen-Hong Dai
  • Chen Duan

Abstract

Impurity H is inclined to be trapped by some defects with more space such as vacancy and grain boundary when it dissolves in a metal. Inversely, H can also enhance formation of large amount of vacancies even if there are few vacancies in intrinsic metals initially. Using first-principles simulation combined with statistical model, Mo and Nb as examples, we quantitatively calculate the concentration of vacancies including pure vacancy and H n -vacancy (H n V) complexes. The concentrations of vacancies in the form of H n V notably increase due to the decrease of effective formation energy of vacancy from H stimulation. Our finding solves a long-standing puzzle on the atomistic mechanism underlying H assisting vacancy formation in some metals. Copyright EDP Sciences, SIF, Springer-Verlag Berlin Heidelberg 2013

Suggested Citation

  • An-Yuan Gao & Yue-Lin Liu & Zhen-Hong Dai & Chen Duan, 2013. "Elucidating hydrogen assisting vacancy formation in metals: Mo and Nb as examples," The European Physical Journal B: Condensed Matter and Complex Systems, Springer;EDP Sciences, vol. 86(8), pages 1-8, August.
    • Handle: RePEc:spr:eurphb:v:86:y:2013:i:8:p:1-8:10.1140/epjb/e2013-40552-x
    DOI: 10.1140/epjb/e2013-40552-x
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    Keywords

    Solid State and Materials;

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