A combined theoretical and experimental study of the phase coexistence and morphotropic boundaries in ferroelectric-antiferroelectric-antiferrodistortive multiferroics


The physical nature of the ferroelectric (FE), ferrielectric (FEI) and antiferroelectric (AFE) phases, their coexistence and spatial distributions underpins the functionality of antiferrodistortive (AFD) multiferroics in the vicinity of morphotropic phase transitions. Using Landau-Ginzburg-Devonshire (LGD) phenomenology and a semi-microscopic four sublattice model (FSM), we explore the behavior of different AFE, FEI, and FE long-range orderings and their coexistence at the morphotropic phase boundaries in FE-AFE-AFD multiferroics. These theoretical predictions are compared with the experimental observations for dense Bi1-yRyFeO3 ceramics, where R is Sm or La atoms with the fraction 0 <= y <= 0.25, as confirmed by the X-ray diffraction (XRD) and Piezoresponse Force Microscopy (PFM). These complementary measurements were used to study the macroscopic and nanoscopic transformation of the crystal structure with doping. The comparison of the measured and calculated AFE/FE phase fractions demonstrate that the LGD-FSM approach well describes the experimental results obtained by XRD and PFM for Bi1-yRyFeO3. Hence, this combined theoretical and experimental approach provides further insight into the origin of the morphotropic boundaries and coexisting FE and AFE states in model rare-earth doped multiferroics. (C) 2021 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.



subject category

Materials Science, Multidisciplinary; Metallurgy & Metallurgical Engineering


Morozovska, AN; Karpinsky, DV; Alikin, DO; Abramov, A; Eliseev, EA; Glinchuk, MD; Yaremkevich, AD; Fesenko, OM; Tsebrienko, TV; Pakalniskis, A; Kareiva, A; Silibin, MV; Sidski, VV; Kalinin, SV; Kholkin, AL

our authors


Authors acknowledge Dr. Bobby Sumpter (ORNL) and Reviewers for very useful suggestions and ideas. This material is based upon work (S.V.K.) supported by the U.S. Department of Energy, Office of Science, Office of Basic Energy Sciences, and performed at the Center for Nanophase Materials Sciences, a US Department of Energy Office of Science User Facility. A portion of FEM was conducted at the Center for Nanophase Materials Sciences, which is a DOE Office of Science User Facility (CNMS Proposal ID: 257) . A.N.M. work is supported by the National Academy of Sciences of Ukraine (the Target Program of Basic Research of the National Academy of Sciences of Ukraine Prospective basic research and innovative development of nanomaterials and nanotechnologies for 2020-2024 , Project No 1/20H, state registration number: 0120U102306) . A.N.M., D.V.K., A.D.Y., O.M.F., T.S., V.V.S. and A.L.K. received funding from the European Union's Horizon 2020 research and innovation programme under the Marie SkodowskaCurie grant agreement No 778070. A.N.M. acknowledges the National Research Foundation of Ukraine. M.V.S. acknowledges financial support from the Ministry of Science and Higher Education of the Russian Federation within the framework of state support for the creation and development of WorldClass Research Centers Digital biodesign and personalized healthcareNo 075-15- 2020-926. Part of the work (A.L.K.) was supported by the Ministry of Education and Science of the Russian Federation in the framework of the Increase Competitiveness Program of NUST << MISiS >> (No. K2-2019-015) . V.V.S. and A.L.K. were additionally supported by RFBR and BRFBR, project numbers 20-58-0061 and T20R359, respectively. Part of this work (A.L.K.) was developed within the scope of the project CICECOAveiro Institute of Materials, refs. UIDB/50011/2020 and UIDP/50011/2020, financed by national funds through the FCT/MCTES.

Share this project:

Related Publications

We use cookies for marketing activities and to offer you a better experience. By clicking “Accept Cookies” you agree with our cookie policy. Read about how we use cookies by clicking "Privacy and Cookie Policy".