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Ab initio calculations and statistical mechanics are combined to elucidatethe thermodynamics of H vacancies in MgH2. A general method based on agrand-canonical ensemble of defect configurations is introduced to model theexchange of hydrogen between crystalline MgH2 and gas-phase H2. We find that,at temperatures and hydrogen partial pressures of practical interest, MgH2 iscapable of accommodating only very small concentrations of hydrogen vacancies,which consist mainly of isolated defects rather than vacancy clusters, contraryto what is expected from a simple energetic analysis.

Thermodynamics of hydrogen vacancies in MgH2 from first-principles calculations and grand-canonical statistical mechanics