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An improved atomic size factor used in Miedema’s model for binary transition metal systems

Authors
Journal
Chemical Physics Letters
0009-2614
Publisher
Elsevier
Publication Date
Volume
513
Identifiers
DOI: 10.1016/j.cplett.2011.07.076

Abstract

Abstract We improved the atomic size factor term that can be used in extended Miedema’s models for calculating formation enthalpies of binary transition-metal compounds. With this new prefactor, the effects of the atomic size difference between two dissimilar transition metals can be taken into account in a more insightful way. Calculations using the present model were compared with experiments as well as with the original Miedema’s model, showing that it can effectively improve the prediction precision of formation enthalpies.

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