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

Abstract

The effect of hydrostatic strain and of interstitial hydrogen on the elastic properties of α-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 α-iron, [ 1 1 ¯ 0 ] and [ 1 1 2 ¯ ] , we find a shear modulus reduction of approximately 1.6% per at.% H.