Interatomic potentials for Zirconium Diboride and Hafnium Diboride

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.

► We present the first interatomic potentials for ZrB2 and HfB2.
► The potentials are of the Tersoff type.
► The parameters in the potentials have been optimized by fitting to targets established by first-principles calculations.
► The potentials are tested against first-principles calculations for a variety of properties.