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Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels

L. Ismer, T. Hickel, J. Neugebauer

Physical Review B, 81, 094111, (2010)

DOI: 10.1103/PhysRevB.81.094111

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Chemical trends for the solubility and diffusivity of hydrogen in austenitic high Mn steels have been studied employing density-functional theory. Considering the dilute limit of hydrogen, we observe strong volumetric effects of substitutional Mn and interstitial carbon on the energetics of a hydrogen atom within the lattice. This volume dependence yields a significant increase both in the solubility and the mobility of the H impurity when comparing Fe1-xMnxCy with pure Fe. By means of kinetic Monte Carlo calculations, we also show that H impurities can use Mn percolation chains as efficient diffusion channels. These trends may explain why Mn-rich steels are often observed to be more prone to hydrogen embrittlement than conventional austenitic steels.

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{"type":"article", "name":"l.ismer20103", "author":"L. Ismer and T. Hickel and J. Neugebauer", "title":"Ab initio study of the solubility and kinetics of hydrogen in austenitic high Mn steels", "journal":"Physical Review B", "volume":"81", "OPTnumber":"9", "OPTmonth":"3", "year":"2010", "OPTpages":"094111", "OPTnote":"", "OPTkey":"manganese-iron alloys; stainless-steels; environment embrittlement; mechanical-properties; electronic-structure; trip/twip steels; low-temperatures; fcc iron; fe; behavior", "DOI":"10.1103/PhysRevB.81.094111"}
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