Effects of temperature and O partial pressure on the atomic structure of Al2O3 (0 0 0 1) surface

Shiyang Sun,Pingping Xu,Bingyang Ma,Hailong Shang,Geyang Li

Computational Materials Science（2019）

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摘要

•The terminal structure of Al2O3 under temperature and O partial pressure was given.•The atomic evaporation energy of Al2O3 surface was obtained.•The energy barrier of Al2O3 surface reconstruction was obtained.

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关键词

Al2O3,Surface energy,Adsorption energy,Evaporation energy

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Effects of temperature and O partial pressure on the atomic structure of Al2O3 (0 0 0 1) surface

Effects of temperature and O partial pressure on the atomic structure of Al2O3 (0 0 0 1) surface