Table 1. Potential Parameters for the Many-Body Potential Used in This Study^a.

α–β	La–O	Zr–O	O–O	Zr–Zr
Dαβ/eV		1.2269
γαβ/Å–1		1.4482
r0/Å		1.998
Aαβ/eV	36197.135	1147.471	830.283	18,600
ραβ/Å	0.2069536	0.32235	0.3529	0.23066
Cαβ/Å6	0.000	0.000	3.8843	0.000
Gα/Å1.5		1.597	0.69
nβ/Å5		1188.786	106.856

^aShort-range interactions are calculated with eqs 9–12 using values for La–O taken from ref (77), for Zr–O and Zr–Zr from ref (51), and for O–O from ref (50). The charge numbers of the species are z_O = −1.1104, z_Zr = +2.2208, and z_La = +1.6656. The short-range interaction cutoff was set to 11.0 Å.