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

An-Yuan Gao, Yue-Lin Liu (), Zhen-Hong Dai and Chen Duan

The European Physical Journal B: Condensed Matter and Complex Systems, 2013, vol. 86, issue 8, 1-8

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

Keywords: Solid State and Materials (search for similar items in EconPapers)
Date: 2013
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DOI: 10.1140/epjb/e2013-40552-x

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