Abstract
A method of calculating the elastic contribution to the hydrogen chemical potential and the mean elastic interaction energy for hydrogen atoms dissolved in metals is presented. The method, which is based on the Finite-Element Method (FEM), makes it possible to solve the elastic problem for the metal-hydrogen system in arbitrary geometries and for arbitrary boundary conditions. Two examples are presented: In the first example the method is applied to calculate the mean hydrogen-hydrogen interaction energy in substrate-supported PdH x films. Results from this calculation indicate a decreased strength of the elastic interaction for thin PdH x films as compared to free bulk PdH x , which is in qualitative agreement with recent experiments. In the second example the anomalous “up-hill” diffusion of hydrogen in Pd-Pt alloys is examined. Results here support a previously reported model calculation which has shown that the unusual diffusion behaviour can be explained in terms of non-local elastic interactions between the dissolved hydrogen atoms.
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