Impact of Mn on the Solution Enthalpy of Hydrogen in Austenitic Fe-Mn Alloys: A First-Principles Study

被引：12

作者：

von Appen, Joerg ^{[1
]}

Dronskowski, Richard ^{[1
]}

Chakrabarty, Aurab ^{[2
]}

Hickel, Tilmann ^{[2
]}

Spatschek, Robert ^{[2
]}

Neugebauer, Joerg ^{[2
]}

机构：

[1] Rhein Westfal TH Aachen, Inst Inorgan Chem, D-52056 Aachen, Germany

[2] Max Planck Inst Eisenforsch GmbH, Dept Computat Mat Design, D-40237 Dusseldorf, Germany

来源：

JOURNAL OF COMPUTATIONAL CHEMISTRY | 2014年 / 35卷 / 31期

关键词：

solution enthalpy; hydrogen embrittlement; interaction energies; bonding analysis; austenitic steel; AUGMENTED-WAVE METHOD; ENERGY; METALS; PLASTICITY; DEPENDENCE; STEELS; IRON;

D O I：

10.1002/jcc.23742

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

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.

引用

页码：2239 / 2244

页数：6

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