Surface Structures and Their Relative Stabilities of Orthorhombic YAlO3: A First-Principles Study

doi:10.1007/s40195-022-01412-8

Abstract

Abstract:

First-principles energetics calculations were performed to investigate the structures and relative stabilities of six low miller-index 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/m², respectively. Using a thermodynamic defect model, non-stoichiometric YAP surface energies were further predicted as a function of ${P}_{{\text{O}}_{2}}$(${P}_{{\text{O}}_{2}}<1\ \mathrm{atm}$) 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.

Key words: YAlO₃, Stoichiometry, Surface energy, Surface stability, First-principles

Sheng Lu, Jianning Zhang, Huajian Wu, Yiren Wang, Yong Jiang. Surface Structures and Their Relative Stabilities of Orthorhombic YAlO₃: A First-Principles Study[J]. Acta Metallurgica Sinica (English Letters), 2022, 35(11): 1925-1934.

Figures/Tables 11

Fig. 1 Unit cell of orthorhombic YAlO3 (YAP). Here and thereafter, Y, Al, and O atoms are represented in green, grey, and red, respectively

Table 1 Calculated lattice constants and bond lengths of orthorhombic YAlO3 (YAP)

	Lattice constants (Å)			Bond lengths (Å)
	a	B	c	Al-O	Y-O
PBE	5.385	7.449	5.224	1.92-1.94	2.27-2.61
GGA	5.382	7.442	5.220	1.92-1.94	2.27-2.61
LDA	5.281	7.310	5.132	1.88-1.90	2.24-2.56
Expt	5.329^a	7.370^a	5.179^a	1.90-1.92^g	2.25-2.57^g
Expt	5.330^b	7.375^b	5.180^b	1.90-1.92^b	2.23-2.57^b
Other Calc	5.267^c	7.290^c	5.116^c
	5.413^d	7.537^d	5.310^d
	5.33^e	7.39^e	5.19^e
	5.28^f	7.31^f	5.13^f

Table 2 Calculated elastic constants Cij, bulk modulus (B), shear modulus (G), Young’s modulus (E) and Poisson’s ratio (ν) of YAP. All units are in GPa, except ν and the B/G ratio

	C₁₁	C₂₂	C₃₃	C₄₄	C₅₅	C₆₆	C₁₂	C₁₃	C₂₃
This work	326.9	385.5	399.8	170.4	148.8	113.8	144.7	148.8	157.9
Others	299.4^a	330.0^a	397.0^a	162.7^a	158.4^a	119.1^a	124.2^a	121.7^a	140.3^a
Others	396^b	310^b	367^b	174^b	152^b	110^b	133^b	153^b	139^b

Fig. 2 Calculated energy band structure and the density of states of orthorhombic YAP. The zero energy corresponds to the Fermi level

Fig. 3 Atomic structures of the six low miller-index surfaces of YAP

Fig. 4 Supercell models of the stoichiometric YAP (100), (010), (001), (110), (101) and (011)

Fig. 5 Supercell models of the non-stoichiometric YAP (100), (010), and (001)

Fig. 6 Non-stoichiometric surface models of YAP (110), (101), and (011)

Table 3 Calculated surface energies of stoichiometric YAP surfaces

Termination	Surface energy (J/m²)	Termination	Surface energy (J/m²)
100-stoi-2O	1.91	110-stoi-1Y3O	2.87
100-stoi-1Y1Al1O	2.86	110-stoi-1Al	2.55
010-stoi-1Al	3.32	101-stoi-2Al	2.70
001-stoi-2O	1.96	101-stoi-2Y2O	2.14
001-stoi-1Y1Al1O	3.69	011-stoi-1Al	2.69

Fig. 7 Calculated surface energies of various terminations of YAP (100), (010) and (001) surfaces as a function of ${p}_{{\text{O}}_{2}}$ (< 1 atm) at T = 300 and 1400 K

Fig. 8 Calculated surface energies of various terminations of YAP (110), (101) and (011) surfaces as a function of ${p}_{{\text{O}}_{2}}$ (< 1 atm) at T = 300 and 1400 K

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Surface Structures and Their Relative Stabilities of Orthorhombic YAlO₃: A First-Principles Study

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