Premium
Impact of M n on the solution enthalpy of hydrogen in austenitic F e‐ M n alloys: A first‐principles study
Author(s) -
Appen Jörg,
Dronskowski Richard,
Chakrabarty Aurab,
Hickel Tilmann,
Spatschek Robert,
Neugebauer Jörg
Publication year - 2014
Publication title -
journal of computational chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.907
H-Index - 188
eISSN - 1096-987X
pISSN - 0192-8651
DOI - 10.1002/jcc.23742
Subject(s) - austenite , hydrogen , hydrogen embrittlement , octahedron , enthalpy , density functional theory , crystallography , materials science , thermodynamics , chemistry , crystal structure , computational chemistry , physics , microstructure , organic chemistry
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. © 2014 Wiley Periodicals, Inc.