Volume 76, Number 2, October 2006
|Page(s)||285 - 290|
|Section||Condensed matter: structural, mechanical and thermal properties|
|Published online||13 September 2006|
Formation enthalpies of and : A computational study
Department of Chemistry, University of Oslo - P. O. Box 1033 Blindern N-0315 Oslo, Norway
2 SINTEF Materials and Chemistry - P. O. Box 124 Blindern, N-0314 Oslo, Norway
Accepted: 25 August 2006
Crystal structures and enthalpies of formation of complex hydrides of magnesium have been investigated through band structure calculations based on density functional theory. As for many other inorganic solids, experimental crystal structures are excellently reproduced by the computational results. Further, experimental reaction energies are very well reproduced for reactions involving reactants and products with similar electronic structures. This good correspondence enables us to indicate the correct heat of formation value in cases where highly disagreeing experimental results exist in the literature.
PACS: 65.40.-b – Thermal properties of crystalline solids / 81.05.Je – Ceramics and refractories (including borides, carbides, hydrides, nitrides, oxides, and silicides) / 71.15.Nc – Total energy and cohesive energy calculations
© EDP Sciences, 2006
Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.
Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.
Initial download of the metrics may take a while.