Abstract
A reactive interatomic potential based on an analytical bond-order scheme is developed for hexagonal close-packed (hcp) scandium, and the model is fitted to the lattice parameters, elastic constants, cohesive energy and vacancy formation energy of scandium. The potential was used to calculate the structural energy differences of bcc-hcp, fcc-hcp, sc-hcp and diamond-hcp, as well as self-interstitial atom (SIA) formation energy, vacancy migration energy, divacancy binding energy, surface energy and stacking fault energy. The developed potential is shown to be able to reproduce energetics and structural properties of hcp-scandium.
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