Effects Of Temperature And O Partial Pressure On The Atomic Structure Of Al2o3 (0001) Surface

The first-principles calculation method was used to determine the effects of temperature and O partial pressure on the surface terminal of Al2O3 (0 0 0 1) by comparing the surface energy, surface adsorption energy, and surface atomic evaporation energy. Results showed that the surface energy of S_Al-Ter was lowest at vacuum and absolute zero. At room temperature (300 K) and in an Al-rich atmosphere, the surface energy and adsorption properties indicated that Al-Ter structure was most stable. The surface energy of O-Ter became the lowest at high temperatures and high O partial pressures; surface O atoms escaped easily at high temperatures, and the surface structure became unstable.