Paper Title:
Experimental and Theoretical Characterization of the 3D-Dopants Bias on the H Desorption of Mg Hydrides
  Abstract

Extensive electronic structure calculations, based on the density-functional theory, are used to characterize the equilibrium properties and the behaviour under pressure of MgH2. Moreover, substitutional solid solutions for several 3d metals (Fe, Ni, Ti, Al, Pd, Co, etc.) in MgH2 are characterized by computing both relaxed structures and solution energies. Theoretical results are combined with experimental results on samples synthesized by ball milling. MgH2 was milled with 10 wt.% of 3d metals followed by microstructural characterization and hydrogen desorption behaviour. Good correlation between theoretical solution energies and experimental desorption temperatures reveals a general trend in these systems. A few notable exceptions can be detected, which can be explained in terms of peculiarities in the experimental composite microstructure.

  Info
Periodical
Edited by
Dragan P. Uskoković, Slobodan K. Milonjić and Dejan I. Raković
Pages
349-354
DOI
10.4028/www.scientific.net/MSF.555.349
Citation
F. Cleri, M. Celino, A. Montone, E. Bonetti, L. Pasquini, "Experimental and Theoretical Characterization of the 3D-Dopants Bias on the H Desorption of Mg Hydrides", Materials Science Forum, Vol. 555, pp. 349-354, 2007
Online since
September 2007
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$32.00
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