Compositional phase diagram and microscopic mechanism of Ba1−xCaxZryTi1−yO3 relaxor ferroelectrics
文献信息
Shi-Yu Liu, Yang Meng, Shiyang Liu, De-Jun Li, Yaping Li, Yingdi Liu, Yaogen Shen, Sanwu Wang
With extensive first-principles density-functional calculations, we construct a three-dimensional compositional phase diagram of Ba1−xCaxZryTi1−yO3 (BCZT) with the Ca and Zr content in the ranges of 0 ≤ xCa ≤ 0.2 and 0 ≤ yZr ≤ 1. Our calculations show that, when the Zr content increases, the difference in energy and difference in the structural parameters of the cubic, tetragonal, orthorhombic, and rhombohedral phases of BCZT are reduced. Eventually, all four phases merge into a multiphase with coexisting cubic structures (MPCCS) under Zr-rich conditions, indicating that BCZT undergoes phase transition from a normal ferroelectric (NFE) to a relaxor ferroelectric (RFE), consistent with experimental observations. The 3D diagram shows that the regions of merged and separated energy surfaces correspond to the regions of the RFE and NFE, respectively, which suggests that a MPCCS corresponds to a RFE. In addition, with the MPCCS model and Landau–Devonshire theory, we provide an interpretation of the high electromechanical properties of the BCZT relaxor ferroelectric and apply it to the classical local random field and micro–macro domain transition models.
相关文献
Poly(glycerol sebacate) nanoparticles for encapsulation of hydrophobic anti-cancer drugs
Benoit Louage, Liesa Tack, Yadong Wang, Bruno G. De Geest
DOI: 10.1039/C6PY02192A
Application of an addition–fragmentation-chain transfer monomer in di(meth)acrylate network formation to reduce polymerization shrinkage stress
Parag K. Shah, Christopher N. Bowman
DOI: 10.1039/C7PY00702G
Formation of polyoxazoline-silica nanoparticles via the surface-initiated cationic polymerization of 2-methyl-2-oxazoline
G. Bissadi, R. Weberskirch
DOI: 10.1039/C6PY01034B
Synthesis of amphiphilic fluorescent polymers via a one-pot combination of multicomponent Hantzsch reaction and RAFT polymerization and their cell imaging applications
Qiaomei Chen, Qing Wan, Ke Wang, Jinying Yuan, Xiaoyong Zhang, Lei Tao, Yen Wei
DOI: 10.1039/C7PY00926G
Correction: Transition from smectic nanofibers to smectic vesicles in the self-assemblies of PEG-b-liquid crystal polycarbonates
Lu Zhou, Dapeng Zhang, Sabrina Hocine, Alessia Pilone, Sylvain Trépout, Sergio Marco, Christophe M. Thomas, Jia Guo
DOI: 10.1039/C7PY90126G
Novel sulfonated poly(arylene ether sulfone) containing hydroxyl groups for enhanced proton exchange membrane properties
So Young Lee, Sukjae Hong, Jong Hyun Jang, Dirk Henkensmeier, Sung Jong Yoo, Hyoung-Juhn Kim, Sung-Hyun Kim
DOI: 10.1039/C4PY01218F
Stereochemical effects on the mechanical and viscoelastic properties of renewable polyurethanes derived from isohexides and hydroxymethylfurfural
Robert J. Kieber, III, Samantha A. Silver, Justin G. Kennemur
DOI: 10.1039/C7PY00949F
您可能还喜欢
如何储存1,2-环己二酮环乙缩醛(CAS号:4746-96-7)?
1,2-环己二酮环乙缩醛应储存在阴凉、干燥、通风良好的地方,避免阳光直射。建议使用密封容器保存,并保持环境温度在室温范围内,远离火源和热源。
Ecopladib(CAS号:381683-92-7)的市场或研究趋势如何?
Ecopladib作为一种新型的药物,主要应用于治疗高胆固醇等疾病。目前,市场和研究趋势显示,Ecopladib因其独特的药理作用而受到关注。随着对心血管疾病治...
2,3-Dimethyl-3H-imidazo[4,5-c]pyridine(CAS号:52538-09-7)通常如何合成?
2,3-二甲基-3H-咪唑[4,5-c]吡啶通常通过咪唑和2,3-二甲基吡啶的缩合反应合成。具体来说,将咪唑和2,3-二甲基吡啶在适当的溶剂中进行加热或加压反应...
2,3,4,5-tetrahydro-1H-3-苯并氮杂环;盐酸盐(CAS号:17379-01-0)的市场或研究趋势如何?
该化合物在药物化学和有机合成中有一定的应用。近年来,随着对新型药物化合物的需求增加,该化合物的研究趋势主要集中在探索其生物活性,尤其是其在神经系统疾病治疗中的潜...
如何储存盐酸甘氨酸丁酯(CAS号:13048-99-2)?
盐酸甘氨酸丁酯应储存在阴凉、干燥、通风良好的地方,避免阳光直射和高温环境,温度应控制在25℃以下。储存容器应密封,避免与空气中的水分和酸性物质接触,以防发生水解...
什么是2-Iodo-N,N-dimethylbenzamide(CAS号:54616-46-5)?
2-碘-N,N-二甲基苯胺是一种有机化合物,化学名为2-Iodo-N,N-dimethylbenzamide。其分子式为C<sub>9</sub>H<sub>1...
5-溴-2-(4H-1,2,4-三唑-4-基)吡啶(CAS号:959240-99-4)的市场或研究趋势如何?
随着医药、农药和新材料领域的发展,该化合物作为关键中间体的应用日益增多。特别是在药物合成中,由于其独特的化学性质,可以用于合成多种药物分子。未来的研究趋势可能集...
2,4-二溴-6-三氟甲基嘧啶(CAS号:785778-00-9)通常如何合成?
2,4-二溴-6-三氟甲基嘧啶通常通过溴化反应合成。首先,将6-三氟甲基嘧啶与溴化剂(如液溴)在适当的溶剂(如二氯甲烷、四氢呋喃)中反应,加入适当的催化剂(如四...
来源期刊
Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











![2-Methyl-2-propanyl [(3R,4R)-4-fluoro-3-piperidinyl]carbamate structure 2-Methyl-2-propanyl [(3R,4R)-4-fluoro-3-piperidinyl]carbamate structure](https://cnstatic.chemtradehub.com/structs/105/1052713-47-9-8333.webp)


