We use the Nose{} and Rahman-Parrinello molecular-dynamics formalism to study the equilibrium structure and elastic properties of bulk Pd as a function of temperature and hydrogen concentration. Introducing tensile stress as an independent variable into this formalism enables us also to study the elastic breakdown and crack formation as a function of a uniaxially applied load. The calculations are performed using a model many-body alloy Hamiltonian based on ab initio density-functional results for Pd-H systems. Our results indicate that the microscopic origin of ``hydrogen embrittlement'' is an increased ductility and plasticity in regions saturated by hyrogen, in agreement with the postulated hydrogen-enhanced local-plasticity mechanism.
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Zhong et al. (1992) studied this question.