Journal
JOURNAL OF COMPUTATIONAL CHEMISTRY
Volume 35, Issue 31, Pages 2239-2244Publisher
WILEY-BLACKWELL
DOI: 10.1002/jcc.23742
Keywords
solution enthalpy; hydrogen embrittlement; interaction energies; bonding analysis; austenitic steel
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Funding
- German Research Foundation (DFG)
- collaborative research centre [SFB 761: Stahl - ab initio]
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Hydrogen interstitials in austenitic Fe-Mn alloys were studied using density-functional theory to gain insights into the mechanisms of hydrogen embrittlement in high-strength Mn steels. The investigations reveal that H atoms at octahedral interstitial sites prefer a local environment containing Mn atoms rather than Fe atoms. This phenomenon is closely examined combining total energy calculations and crystal orbital Hamilton population analysis. Contributions from various electronic phenomena such as elastic, chemical, and magnetic effects are characterized. The primary reason for the environmental preference is a volumetric effect, which causes a linear dependence on the number of nearest-neighbour Mn atoms. A secondary electronic/magnetic effect explains the deviations from this linearity. (c) 2014 Wiley Periodicals, Inc.
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