Interatomic potentials for Zirconium Diboride and Hafnium Diboride |
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| Authors: | Murray S. Daw John W. Lawson Charles W. Bauschlicher |
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| Affiliation: | 1. School of Aeronautics and Astronautics, Faculty of Vehicle Engineering and Mechanics, State Key Laboratory of Structural Analysis for Industrial Equipment, Dalian University of Technology, Dalian 116024, China;2. Science and Technology on Advanced Composites in Special Environment Laboratory, Harbin Institute of Technology, Harbin 150001, China |
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| Abstract: | 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. |
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