BaTiO3 is a well-known piezoelectric material with commercial uses. The ferroelectric state of BaTiO3 generally comprises electrically polarized domains separated by domain walls (DWs). The DW alters local polarization vectors by an angle of 90° for 90° DW or 180° for 180° DW. The DW is crucial to piezoelectric properties such as response time and fatigue. Furthermore, the DW structure and its dynamics in BaTiO3 are not well understood. Hence, for the first time, we theoretically obtained the atomistic structure of the 90° DW via molecular dynamics simulations at 300 K with the core–shell interatomic potential, using a large-scale system with a side length of 2.8×103Å. The width of the 90° DW thereby obtained was approximately 30 Å, which was 20 Å wider than that of the 180° DW. Under the external electric field Eext parallel to the DW, we observed an extension of a domain having a polarization vector with a positive component along the Eext-direction. The migration velocity of the 90° DW was approximately two times that of the 180° DW at the same Eext in the range 720MV/m. For Eext15MV/m, the migration velocity of the 90° DW in the direction with a positive component along the polarization vector of the extending domain was substantially higher than that in the opposite direction. The physical causes of the difference in the migration velocities of the 90° DW in the two directions were analyzed.

1.
M.
Acosta
,
N.
Novak
,
V.
Rojas
,
S.
Patel
,
R.
Vaish
,
J.
Koruza
,
G. A.
Rossetti
, Jr.
, and
J.
Rödel
,
Appl. Phys. Rev.
4
,
041305
(
2017
).
2.
P.
Muralt
,
IEEE Trans. Ultrason. Ferroelectr. Freq. Control
47
,
903
915
(
2000
).
3.
H.
Zhang
,
T.
Wei
,
Q.
Zhang
,
W.
Ma
,
P.
Fan
,
D.
Salamon
,
S.-T.
Zhang
,
B.
Nan
,
H.
Tan
, and
Z.-G.
Ye
,
J. Mater. Chem. C
8
,
16648
16667
(
2020
).
4.
Y.
Feng
,
W.-L.
Li
,
D.
Xu
,
Y.-L.
Qiao
,
Y.
Yu
,
Y.
Zhao
, and
W.-D.
Fei
,
ACS Appl. Mater. Interfaces
8
,
9231
9241
(
2016
).
5.
P. K.
Panda
,
J. Mater. Sci.
44
,
5049
5062
(
2009
).
6.
W.
Cochran
,
Phys. Rev. Lett.
3
,
412
414
(
1959
).
7.
K. A.
Müller
and
W.
Berlinger
,
Phys. Rev. B
34
,
6130
6136
(
1986
).
8.
M. S.
Senn
,
D. A.
Keen
,
T. C. A.
Lucas
,
J. A.
Hriljac
, and
A. L.
Goodwin
,
Phys. Rev. Lett.
116
,
207602
(
2016
).
9.
N.
Sicron
,
B.
Ravel
,
Y.
Yacoby
,
E. A.
Stern
,
F.
Dogan
, and
J. J.
Rehr
,
Phys. Rev. B
50
,
13168
13180
(
1994
).
10.
B. K.
Mani
,
C.-M.
Chang
, and
I.
Ponomareva
,
Phys. Rev. B
88
,
064306
(
2013
).
11.
D.
Meier
and
S. M.
Selbach
,
Nat. Rev. Mater.
7
,
157
173
(
2022
).
12.
D. Y.
He
,
L. J.
Qiao
,
A. A.
Volinsky
,
Y.
Bai
, and
L. Q.
Guo
,
Phys. Rev. B
84
,
024101
(
2011
).
13.
L. X.
Zhang
and
X.
Ren
,
Phys. Rev. B
71
,
174108
(
2005
).
14.
T.
O’Reilly
,
K.
Holsgrove
,
A.
Gholinia
,
D.
Woodruff
,
A.
Bell
,
J.
Huber
, and
M.
Arredondo
,
Acta Mater.
235
,
118096
(
2022
).
15.
F.
Tsai
,
V.
Khiznichenko
, and
J. M.
Cowley
,
Ultramicroscopy
45
,
55
63
(
1992
).
16.
T.
Matsumoto
,
M.
Koguchi
,
K.
Suzuki
,
H.
Nishimura
,
Y.
Motoyoshi
, and
N.
Wada
,
Appl. Phys. Lett.
92
,
072902
(
2008
).
17.
S.
Tsunekawa
,
T.
Fukuda
,
T.
Ozaki
,
Y.
Yoneda
, and
H.
Terauchi
,
Appl. Phys. Lett.
71
,
1486
1488
(
1997
).
18.
X.
Zhang
,
T.
Hashimoto
, and
D. C.
Joy
,
Appl. Phys. Lett.
60
,
784
786
(
1992
).
19.
M. D.
Dennis
and
R. C.
Bradt
,
J. Appl. Phys.
45
,
1931
1933
(
1974
).
20.
L. M.
Eng
,
Nanotechnology
10
,
405
411
(
1999
).
21.
N.
Floquet
,
C.
Valot
,
M.
Mesnier
,
J.
Niepce
,
L.
Normand
,
A.
Thorel
, and
R.
Kilaas
,
J. Phys. III
7
,
1105
(
1997
).
22.
M.
Tanaka
and
G.
Honjo
,
J. Phys. Soc. Jpn.
19
,
954
970
(
1964
).
23.
B.
Meyer
and
D.
Vanderbilt
,
Phys. Rev. B
65
,
104111
(
2002
).
24.
V.
Boddu
,
F.
Endres
, and
P.
Steinmann
,
Sci. Rep.
7
,
806
(
2017
).
25.
T.
Tsuzuki
,
S.
Ogata
,
R.
Kobayashi
,
M.
Uranagase
,
S.
Shimoi
,
D.
Durdiev
, and
F.
Wendler
,
J. Appl. Phys.
131
,
194101
(
2022
).
26.
S.
Liu
,
I.
Grinberg
, and
A. M.
Rappe
,
Appl. Phys. Lett.
103
,
232907
(
2013
).
27.
S.
Liu
,
I.
Grinberg
, and
A. M.
Rappe
,
Nature
534
,
360
363
(
2016
).
28.
X.
Wang
,
T.
Xu
,
F.
Xuan
,
C.
Chen
,
T.
Shimada
, and
T.
Kitamura
,
J. Appl. Phys.
126
,
174107
(
2019
).
29.
Y.
Umeno
and
A.
Kubo
, in
Properties and Characterization of Modern Materials
, edited by
A.
Öchsner
and
H.
Altenbach
(
Springer
,
Singapore
,
2017
), pp.
135
143
.
30.
Q.
Zhang
and
W. A.
Goddard
, III
,
Appl. Phys. Lett.
89
,
182903
(
2006
).
31.
Q.
Zhang
,
T.
Cagin
, and
W. A.
Goddard
, III
,
Proc. Natl. Acad. Sci.
103
,
14695
14700
(
2006
).
32.
T.
Nishimatsu
,
K.
Aoyagi
,
T.
Kiguchi
,
T. J.
Konno
,
Y.
Kawazoe
,
H.
Funakubo
,
A.
Kumar
, and
U. V.
Waghmare
,
J. Phys. Soc. Jpn.
81
,
124702
(
2012
).
33.
J.
Hlinka
and
P.
Márton
,
Phys. Rev. B
74
,
104104
(
2006
).
34.
P. J. D.
Lindan
and
M. J.
Gillan
,
J. Phys.: Condens. Matter
5
,
1019
1030
(
1993
).
35.
U.
Essmann
,
L.
Perera
,
M. L.
Berkowitz
,
T.
Darden
,
H.
Lee
, and
L. G.
Pedersen
,
J. Chem. Phys.
103
,
8577
8593
(
1995
).
36.
J. M.
Vielma
and
G.
Schneider
,
J. Appl. Phys.
114
,
174108
(
2013
).
37.
S.
Tinte
,
M. G.
Stachiotti
,
S. R.
Phillpot
,
M.
Sepliarsky
,
D.
Wolf
, and
R. L.
Migoni
,
J. Phys.: Condens. Matter
16
,
3495
3506
(
2004
).
38.
Y.
Chen
,
B.
Liu
,
Y.
Ma
, and
Y.
Zhou
,
Nucl. Instrum. Methods Phys. Res. Sect., B
267
,
3090
3093
(
2009
).
39.
M. P.
Allen
and
D. J.
Tildesley
,
Computer Simulation of Liquids
, 2nd ed. (
Oxford University Press
,
New York
,
2017
), p.
640
.
40.
X.
Zhang
,
B.
Wang
,
Y.
Ji
,
F.
Xue
,
Y.
Wang
,
L.-Q.
Chen
, and
C.-W.
Nan
,
Acta Mater.
242
,
118351
(
2023
).
41.
R.
Comes
,
M.
Lambert
, and
A.
Guinier
,
Solid State Commun.
6
,
715
719
(
1968
).
42.
M.
Paściak
,
T. R.
Welberry
,
J.
Kulda
,
S.
Leoni
, and
J.
Hlinka
,
Phys. Rev. Lett.
120
,
167601
(
2018
).
43.
D.
Lee
,
R. K.
Behera
,
P.
Wu
,
H.
Xu
,
Y. L.
Li
,
S. B.
Sinnott
,
S. R.
Phillpot
,
L. Q.
Chen
, and
V.
Gopalan
,
Phys. Rev. B
80
,
060102
(
2009
).
44.
R. K.
Behera
,
C.-W.
Lee
,
D.
Lee
,
A. N.
Morozovska
,
S. B.
Sinnott
,
A.
Asthagiri
,
V.
Gopalan
, and
S. R.
Phillpot
,
J. Phys.: Condens. Matter
23
,
175902
(
2011
).
45.
M.
Li
,
Y.
Gu
,
Y.
Wang
,
L.-Q.
Chen
, and
W.
Duan
,
Phys. Rev. B
90
,
054106
(
2014
).
46.
J.
Padilla
,
W.
Zhong
, and
D.
Vanderbilt
,
Phys. Rev. B
53
,
R5969
R5973
(
1996
).
47.
M. L.
Jablonski
,
S.
Liu
,
C. R.
Winkler
,
A. R.
Damodaran
,
I.
Grinberg
,
L. W.
Martin
,
A. M.
Rappe
, and
M. L.
Taheri
,
ACS Appl. Mater. Interfaces
8
,
2935
2941
(
2016
).

Supplementary Material

You do not currently have access to this content.