Abstract
Interatomic potentials for an Er-H system are derived based on an analytical bond-order scheme. The model potentials provide a good description of the bulk properties and defect properties of hcp-Er, including lattice parameter, cohesive energy, elastic constants, point defect formation energies, surface and stacking fault energies. In addition to experimental data, a DFT method is used to construct the necessary database of different phases. We demonstrate that such potentials can reproduce the hydrogen behaviour in an alpha-phase Er-H system for a low hydrogen/metal ratio. Especially, the present potentials can be employed for modelling the energetics and structural properties of fcc ErH2, including lattice parameters, elastic constants, bulk modulus, Young's modulus and shear modulus, as well as the formation energies and migration barriers of point defects in ErH2.
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