Analytical Bond-order Potential for hcp-Y
KM Fan and L Yang and J Tang and QQ Sun and YY Dai and SM Peng and XS Zhou and XT Zu, CHINESE JOURNAL OF CHEMICAL PHYSICS, 26, 526-532 (2013).
The lattice parameters, elastic constants, cohesive energy, structural energy differences, as well as the properties of point defects and planar defects of hexagonal close-packed yttrium (hcp-Y) have been studied with ab initio density functional theory for constructing an extensive database. Based on an analytical bond-order potential scheme, empirical many-body interatomic potential for hcp-Y has been developed. The model is fitted to some properties of Y, e.g., the lattice parameters, elastic constants, bulk modulus, cohesive energy, vacancy formation energy, and the structural energy differences. The present potential has ability to reproduce defect properties including the self- interstitial atoms formation energies, vacancy formation energy, divacancy binding energy, as well as the bulk properties and the thermal dynamic properties.
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