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Metal hydrides are promising candidates for hydrogen storage applications.From a materials discovery perspective, an accurate, efficient computationalworkflow is urgently required that can rapidly analyze/predict thermodynamicproperties of these materials. The authors have recently introduced athermodynamic property calculation framework based on the lattice reverse MonteCarlo (RMC) method. Here the approach is extended to metal hydrides, whichexhibit significant volume expansion, strong interaction between hydrogen andthe host atoms, lattice strain, and a phase transition. We apply the techniqueto the nickel hydride (NiH_x) system by calculating thepressure-composition-temperature (PCT) isotherm and constructing its phasediagram. An attractive feature of our approach is that the entire phase diagramcan be accurately constructed in few minutes by considering <10 configurations.In contrast, a popular technique based on grand canonical Monte Carlo wouldrequire sampling of several million configurations. The computational workflowpresented paves the way for the approach to be used in future for widermaterials search and discovery.

Thermodynamic calculations using reverse Monte Carlo: A computational workflow for accelerated construction of phase diagrams for metal hydrides