期刊
ACTA MATERIALIA
卷 59, 期 11, 页码 4255-4263出版社
PERGAMON-ELSEVIER SCIENCE LTD
DOI: 10.1016/j.actamat.2011.03.041
关键词
Iron; Hydrogen embrittlement; Elastic behaviour; Density functional
资金
- ThyssenKrupp AG
- Bayer MaterialScience AG
- Salzgitter Mannesmann Forschung GmbH
- Robert Bosch GmbH
- Benteler Stahl/Rohr GmbH
- Bayer Technology Services GmbH
- state of North-Rhine Westphalia
- European Commission
The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of alpha-iron is investigated using ab initio density-functional theory calculations. We find that the cubic elastic constants and the polycrystalline elastic moduli to a good approximation decrease linearly with increasing hydrogen concentration. This net strength reduction can be partitioned into a strengthening electronic effect which is overcome by a softening volumetric effect. The calculated hydrogen-dependent elastic constants are used to determine the polycrystalline elastic moduli and anisotropic shear moduli. For the key slip planes in alpha-iron, [1 $(1) over bar $ 0] and [1 1 $$(2) over bar], we find a shear modulus reduction of approximately 1.6% per at.% H. (C) 2011 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.
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