Hydrogen-Vacancy Interactions in Fe-C Alloys
نویسندگان
چکیده
منابع مشابه
Hydrogen-vacancy interactions in Fe-C alloys.
Energetics and concentrations of hydrogen-containing point defect clusters (PDCs) in Fe-C alloys are calculated and cast into a PDC dominance diagram. Because of the strong binding effects of iron vacancies on the stability of the clusters, hydrogen accumulation requires the total hydrogen and vacancy concentrations to be comparable. As a result of the interplay between repulsive and attractive...
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Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess, whereas excess carbon causes greatly enhanced vacancy concentration. Our predictions are amenable to experimental verification; they provide a baseline for rationa...
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ژورنال
عنوان ژورنال: Physical Review Letters
سال: 2009
ISSN: 0031-9007,1079-7114
DOI: 10.1103/physrevlett.103.085501