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Computer Experiments on the Thermodynamic Properties of the Primary Solid Solutions of the Group VB Metal-Hydrogen Systems*

Monte Carlo experiments on lattice gases are a useful supplement to laboratory experiments in aiding our understanding of the thermodynamic properties of H in metals. The partial thermodynamic quantities, the integral heat capacity and the solute correlation functions (which are related to diffuse scattering intensities) are readily obtained from the computer simulations. The usefulness of the MC experiments is illustrated by a consideration of H in the Group VB metals. The results suggest that a transition from 3rd nearest neighbour blocking to 2nd nearest neighbour blocking is probably being observed in laboratory experiments on these systems.