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000819883 1001_ $$0P:(DE-Juel1)169125$$aHüter, C.$$b0$$ufzj
000819883 245__ $$aEffects of Aluminum on Hydrogen Solubility and Diffusion in Deformed Fe-Mn Alloys
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000819883 520__ $$aWe discuss hydrogen diffusion and solubility in aluminum alloyed Fe-Mn alloys. The systems of interest are subjected to tetragonal and isotropic deformations. Based on ab initio modelling, we calculate solution energies and then employ Oriani’s theory which reflects the influence of Al alloying via trap site diffusion. This local equilibrium model is complemented by qualitative considerations of Einstein diffusion. Therefore, we apply the climbing image nudged elastic band method to compute the minimum energy paths and energy barriers for hydrogen diffusion. Both for diffusivity and solubility of hydrogen, we find that the influence of the substitutional Al atom has both local chemical and nonlocal volumetric contributions.
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000819883 536__ $$0G:(DE-Juel1)jiek29_20161101$$aHydrogen in metals and steels (jiek29_20161101)$$cjiek29_20161101$$fHydrogen in metals and steels$$x2
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000819883 7001_ $$0P:(DE-Juel1)145653$$aDang, S.$$b1$$ufzj
000819883 7001_ $$00000-0003-3424-9253$$aZhang, X.$$b2
000819883 7001_ $$0P:(DE-HGF)0$$aGlensk, A.$$b3
000819883 7001_ $$0P:(DE-Juel1)130979$$aSpatschek, Robert$$b4$$eCorresponding author
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