Journal
PHYSICAL REVIEW B
Volume 81, Issue 9, Pages -Publisher
AMER PHYSICAL SOC
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 Fe(1-x)Mn(x)C(y) 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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