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arXiv · 1102.0187

Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials

D. Psiachos·T. Hammerschmidt·R. Drautz
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Abstract

The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of $\alpha$-iron is investigated using \textit{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 elastic shear moduli. For the key slip planes in $\alpha$-iron, $[1\bar{1}0]$ and $[11\bar{2}]$, we find a shear modulus reduction of approximately 1.6% per at.% H.

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D. Psiachos, T. Hammerschmidt, R. Drautz. 2011-02-01. Ab initio study of the modification of elastic properties of alpha-iron by hydrostatic strain and by hydrogen interstitials. https://doi.org/10.1016/j.actamat.2011.03.041

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