NaCl型窒化物の表面エネルギーに関する第一原理計算

概要

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As described in this paper, using first principles calculation, we calculated the surface energy, which is important information to understand the high-release property.To confirm the accuracy of our calculations, we first calculated the lattice parameters of metal nitride crystals with NaCl structure. The calculated lattice parameters agreed with the experimental values with, at most, 2.7% differences. Next, we calculated the surface energies of TiN, VN, CrN, ZrN, TaN, and NbN crystals. Results showed that the surface energy of CrN(100) was the lowest among (100), (110), and (111) surfaces. Calculation also showed that the surface energy of (100) was lower than that of (110) surface in the other metal nitride crystals. The (100) surface energy of CrN was the lowest among the calculated metal nitride crystals. Furthermore, results showed that the adsorption energy of an O atom on CrN(100) was the lowest among the metal nitride crystals. The results described herein indicate that first principles calculation, which deals with the ideal surface at the atomic scale, can be used to evaluate the surface energy of metal nitride.