Abstract
Different elastic constraint conditions affect the phase stabilities of metal-hydrogen systems. This is studied considering the free energy density within a chemo-mechanically coupled approach with linear elastic deformations and homogeneous concentrations. Utilizing the palladium-hydrogen alloy as a model system, the effects of various mechanical constraints in 1D, 2D and 3D are investigated. These constraints change occurring mechanical deformations and strongly influence the systems chemical potential compared to the unconstrained system. With increasing dimensionality of the constraints, large compressive mechanical stresses occur, which destabilize the hydride phase. This yields a reduced critical temperature of hydride formation. Spinodal and equilibrium miscibility gaps of the system are deduced as a function of the boundary conditions. Notably, the critical temperature of the ideal palladium-hydrogen system with 2D constraints is predicted to be ▪, revealing a driving force for hydride formation at room temperature even under these constraints.
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