第一原理計算とフェーズフィールド法を用いた鉄系多結晶型超伝導材料の固相焼結シミュレーション

抄録

To improve performance of a high-temperature polycrystalline superconductor, it is effective to predict microstructural evolutions during a solid-state sintering using the phase-field method. However, interfacial and surface properties required for the phase-field simulation of the sintering process are largely unknown. In this study, the surface energies of iron-based polycrystalline superconductor BaFe2As2 are calculated using the first-principles calculation. The results show that the stable suraface termination depends on the chemical potentials of Ba and As atoms. On the basis of the calculated surface energies, the anisotropy function of surface energy for BaFe2As2 that can be incorporated into the phase-field model of the solid-state sintering is calibrated.