ISSN:
1662-9752
Source:
Scientific.Net: Materials Science & Technology / Trans Tech Publications Archiv 1984-2008
Topics:
Mechanical Engineering, Materials Science, Production Engineering, Mining and Metallurgy, Traffic Engineering, Precision Mechanics
Notes:
Extensive electronic structure calculations, based on the density-functional theory, areused 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 MgH2are characterized by computing both relaxed structures and solution energies. Theoretical results arecombined with experimental results on samples synthesized by ball milling. MgH2 was milled with10 wt.% of 3d metals followed by microstructural characterization and hydrogen desorptionbehaviour. Good correlation between theoretical solution energies and experimental desorptiontemperatures 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
Type of Medium:
Electronic Resource
URL:
http://www.tib-hannover.de/fulltexts/2011/0528/02/17/transtech_doi~10.4028%252Fwww.scientific.net%252FMSF.555.349.pdf
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