Extensive electronic structure calculations, based on the density functional theory, are used to characterize the equilibrium properties and the behavior under pressure of MgH2. Moreover substitutional solid solutions for several 3d metals ( Fe, Ni, Ti, Al, Pd, Co ) in MgH2 are characterized by computing both relaxed structures and solutions energies. Theoretical results are compared with experimental resuts on samples synthesized by ball milling.
Experimental and Theoretical Characterization of the 3d-dopants Bias on the H Desorption of Mg Hydrides
BONETTI, ENNIO;PASQUINI, LUCA
2007
Abstract
Extensive electronic structure calculations, based on the density functional theory, are used to characterize the equilibrium properties and the behavior under pressure of MgH2. Moreover substitutional solid solutions for several 3d metals ( Fe, Ni, Ti, Al, Pd, Co ) in MgH2 are characterized by computing both relaxed structures and solutions energies. Theoretical results are compared with experimental resuts on samples synthesized by ball milling.File in questo prodotto:
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