Thermodynamic Stability and Thermal Expansion of Pure-phase BiFeO3

doi:10.15541/jim20190005

Abstract

Abstract:

The thermodynamic stability and thermal expansion of pure-phase BiFeO₃ multiferroic are studied using in-situ high temperature X-ray diffraction (HT-XRD), and high temperature Raman spectroscopy (HT-Raman). BiFeO₃ keeps its rhombohedral structure with space group of R3c in heating process. However, minor BiFeO₃ could decompose to Bi₂Fe₄O₉ and Bi₂₅FeO₃₉ in cooling process, which may be induced by its oxygen octahedron tilt distortion. In addition, the thermal expansion coefficients of BiFeO₃ are also investigated, showing an isotropic and positive behavior. These results are further confirmed by Raman spectrum analysis. This work may benefit for the preparation of pure-phase BiFeO₃.

Key words: BiFeO₃, phase transition, thermal expansion coefficients, HT-XRD, HT-Raman

CLC Number:

TQ174

CHENG Guo-Feng, RUAN Yin-Jie, SUN Yue, YIN Han-Di. Thermodynamic Stability and Thermal Expansion of Pure-phase BiFeO₃[J]. Journal of Inorganic Materials, 2019, 34(10): 1128-1133.

Figures/Tables 10

References 26

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T/℃	Lattice parameter
T/℃	a/nm	c/nm	V/nm³
25	0.5579253(74)	1.387086(20)	0.373926(11)
100	0.5582803(68)	1.388433(20)	0.374766(11)
200	0.5588673(71)	1.390434(20)	0.376096(11)
300	0.5594514(79)	1.392472(23)	0.377435(12)
400	0.5601610(83)	1.394704(24)	0.378999(13)
500	0.5608080(19)	1.396426(49)	0.380344(29)
600	0.5614370(21)	1.397813(54)	0.381577(32)
700	0.5621000(24)	1.398977(61)	0.382797(36)
800	0.5628300(22)	1.399778(58)	0.384011(34)

T/℃	Lattice parameter
T/℃	a/nm	c/nm	V/nm³
25	0.5579253(74)	1.387086(20)	0.373926(11)
100	0.5582803(68)	1.388433(20)	0.374766(11)
200	0.5588673(71)	1.390434(20)	0.376096(11)
300	0.5594514(79)	1.392472(23)	0.377435(12)
400	0.5601610(83)	1.394704(24)	0.378999(13)
500	0.5608080(19)	1.396426(49)	0.380344(29)
600	0.5614370(21)	1.397813(54)	0.381577(32)
700	0.5621000(24)	1.398977(61)	0.382797(36)
800	0.5628300(22)	1.399778(58)	0.384011(34)

T/℃	Atom position									R_wp/%
	Bi			Fe			O
	x	y	z	x	y	z	x	y	z
25	0	0	0	0	0	0.22124(27)	0.46400(22)	0.01990(16)	0.95452(57)	5.87
100	0	0	0	0	0	0.22129(30)	0.46160(21)	0.02330(17)	0.95583(57)	5.98
200	0	0	0	0	0	0.22227(29)	0.44790(19)	0.02350(18)	0.95600(65)	6.05
300	0	0	0	0	0	0.22039(28)	0.45230(18)	0.03560(17)	0.95718(64)	5.96
400	0	0	0	0	0	0.22192(29)	0.43660(18)	0.02550(18)	0.95829(68)	5.82
500	0	0	0	0	0	0.22325(32)	0.42590(23)	0.01370(23)	0.95869(84)	5.88
600	0	0	0	0	0	0.22484(36)	0.41590(23)	0.01790(24)	0.96229(85)	6.07
700	0	0	0	0	0	0.22400(38)	0.43700(19)	0.00720(18)	0.95701(67)	5.6
800	0	0	0	0	0	0.22376(49)	0.43290(20)	0.01880(21)	0.95832(77)	6.02

T/℃	Atom position									R_wp/%
	Bi			Fe			O
	x	y	z	x	y	z	x	y	z
25	0	0	0	0	0	0.22124(27)	0.46400(22)	0.01990(16)	0.95452(57)	5.87
100	0	0	0	0	0	0.22129(30)	0.46160(21)	0.02330(17)	0.95583(57)	5.98
200	0	0	0	0	0	0.22227(29)	0.44790(19)	0.02350(18)	0.95600(65)	6.05
300	0	0	0	0	0	0.22039(28)	0.45230(18)	0.03560(17)	0.95718(64)	5.96
400	0	0	0	0	0	0.22192(29)	0.43660(18)	0.02550(18)	0.95829(68)	5.82
500	0	0	0	0	0	0.22325(32)	0.42590(23)	0.01370(23)	0.95869(84)	5.88
600	0	0	0	0	0	0.22484(36)	0.41590(23)	0.01790(24)	0.96229(85)	6.07
700	0	0	0	0	0	0.22400(38)	0.43700(19)	0.00720(18)	0.95701(67)	5.6
800	0	0	0	0	0	0.22376(49)	0.43290(20)	0.01880(21)	0.95832(77)	6.02

Thermodynamic Stability and Thermal Expansion of Pure-phase BiFeO₃

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