Interatomic potentials for Zirconium Diboride and Hafnium Diboride

MS Daw and JW Lawson and CW Bauschlicher, COMPUTATIONAL MATERIALS SCIENCE, 50, 2828-2835 (2011).

DOI: 10.1016/j.commatsci.2011.04.038

We report on the first interatomic potentials for Zirconium Diboride and Hafnium Diboride. The potentials are of the Tersoff form, and are obtained by fitting to a first-principles database of basic properties of elemental Zr, Hf, B, and the compounds ZrB2 and HfB2. Two variants of the Zr-B potentials have been obtained, and one for Hf-B. The potentials have been tested against a variety of properties of the compound, with the conclusion that they are stable and provide a reasonable representation of the desired properties of the two diborides. (C) 2011 Elsevier B.V. All rights reserved.

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