First-principles energetics calculations were performed to investigate the structures and relative stabilities of six low millerindex surfaces of orthorhombic YAlO_(3) (YAP).The stoichiometric YAP (100) and (001) were...First-principles energetics calculations were performed to investigate the structures and relative stabilities of six low millerindex surfaces of orthorhombic YAlO_(3) (YAP).The stoichiometric YAP (100) and (001) were predicted to have the lowest surface energies of 1.91 and 1.96 J/m ^(2),respectively.Using a thermodynamic defect model,non-stoichiometric YAP surface energies were further predicted as a function of P_(O2)(P_(O2)<1 atm) and temperature (T).All the results were combined to construct the surface phase diagrams at T=300 and 1400 K,revealing the strong correlation of the surface stabilities of YAP with its surface stoichiometry.展开更多
基金financially supported by the National MCF Energy R&D Program of China(Project No.2018YFE0306100)the National Science Foundation of China(Nos.51971249 and No.52001331)the State Key Laboratory of Powder Metallurgy,Central South University,Changsha,China。
文摘First-principles energetics calculations were performed to investigate the structures and relative stabilities of six low millerindex surfaces of orthorhombic YAlO_(3) (YAP).The stoichiometric YAP (100) and (001) were predicted to have the lowest surface energies of 1.91 and 1.96 J/m ^(2),respectively.Using a thermodynamic defect model,non-stoichiometric YAP surface energies were further predicted as a function of P_(O2)(P_(O2)<1 atm) and temperature (T).All the results were combined to construct the surface phase diagrams at T=300 and 1400 K,revealing the strong correlation of the surface stabilities of YAP with its surface stoichiometry.
