Journal
ACTA METALLURGICA SINICA-ENGLISH LETTERS
Volume 35, Issue 11, Pages 1925-1934Publisher
CHINESE ACAD SCIENCES, INST METAL RESEARCH
DOI: 10.1007/s40195-022-01412-8
Keywords
YAlO3; Stoichiometry; Surface energy; Surface stability; First-principles
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Funding
- National MCF Energy R&D Program of China [2018YFE0306100]
- National Science Foundation of China [51971249, 52001331]
- State Key Laboratory of Powder Metallurgy, Central South University, Changsha, China
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First-principles energetics calculations and thermodynamic defect model were used to investigate the structures and stabilities of YAlO3 crystal surfaces. The results showed that YAP (100) and (001) had the lowest surface energies, and the surface stabilities of YAP were strongly correlated with its surface stoichiometry.
First-principles energetics calculations were performed to investigate the structures and relative stabilities of six low millerindex surfaces of orthorhombic YAlO3 (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.
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