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

27 citations · 27 across the 1 of their papers we have counts for

collaborators

1 paper

cond-mat.mtrl-sci2009★ 27 cited

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

R. Grau-Crespo, K. C. Smith, T. S. Fisher +2

Ab initio calculations and statistical mechanics are combined to elucidate the thermodynamics of H vacancies in MgH2. A general method based on a grand-canonical ensemble of defect…