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RESEARCH PAPER · Physical Chemistry Chemical Physics · 2017

Compositional phase diagram and microscopic mechanism of Ba 1−x Ca x Zr y Ti 1−y O 3 relaxor ferroelectrics

Shiyu Liu, Shiyu Liu, Yang Meng, Shiyang Liu, Shiyang Liu, Dejun Li, Yaping Li, Yingdi Liu, Y.G. Shen, Sanwu Wang

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Compositional phase diagram and microscopic mechanism of Ba 1−x Ca x Zr y Ti 1−y O 3 relaxor ferroelectricsOriginalRecently synthesized (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions: Theoretical study of the effects of M mixing on physical properties112Stabilization of Polar Nanoregions in Pb-free Ferroelectrics56Electronic structures and transition temperatures of high-T cuprate superconductors from first-principles calculations and Landau theory11First-principle study of local and electronic structures of yttrium-doped $\hbox {Ba}(\hbox {Zr}_x \hbox {Ti}_{1-x}) \hbox {O}_3$ Ba ( Zr x Ti 1 - x ) O 32Enhancing electrical properties of high-Curie temperature piezoelectric ceramics BNT-PZT and their mechanism26Multifunctional performance derived by Eu doping in (Ba0.85Ca0.15)(Ti0.9Hf0.1)O3 lead-free ceramics14Recently synthesized (Ti 1−x Mo x ) 2 AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations95Superior energy density through tailored dopant strategies in multilayer ceramic capacitors354Phase transitions and superconductivity of iron-based superconductors from first-principles5Composition design of PMN-PH-PT piezoelectric ceramics for high-temperature actuator applications6Ultrahigh piezoelectricity in lead-free piezoceramics by synergistic design172Dielectric tunable performance of (BaxCa1-x)(Zr0.2Ti0.8)O3 ceramics investigated using Landau-Devonshire theory12Newly Synthesized Ta‐Based MAX Phase (Ta1−xHfx)4AlC3 and (Ta1−xHfx)4Al0.5Sn0.5C3 (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties17First-principles study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions3First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells24Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles178Broadband Dielectric, Terahertz, and Infrared Spectroscopy of BaTiO3–BaZrO3 Solid Solution: From Proper Ferroelectric over Diffuse and Relaxor Ferroelectrics and Dipolar Glass to Normal Dielectric25Multifunctional performance and ferroelectric phase characteristic of BCTH-Eu ceramics prepared by low-temperature sintering via LiBO 2 doping0Phase diagram and mechanical properties of fifteen quaternary high-entropy metal diborides: First-principles calculations and thermodynamics23Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics103First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites102Study of temperature-dependent elastic, electronic, optical, and lattice dynamical properties of AlxIn1-xPySb1-y alloys2Tailoring multifunctional performance of Dy-doped (Ba0.85Ca0.15)(Zr0.1Ti0.9)O3 ceramics via optimizing ceramic processing0Structural stability, hardness, fracture toughness and wear resistance of refractory metal carbonitrides RMC1-N (RM = Zr, Nb, Hf, Ta) solid solutions from first-principles calculations12First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides4Improving multifunctional performance of Dy-doped (Ba 0.85 Ca 0.15 )(Zr 0.1 Ti 0.9 )O 3 ceramics via tailoring Dy-doping amount and ceramic processing5Design of superhard high-entropy diborides via high-throughput DFT and thermodynamics calculations23High-entropy metallic ceramics with quaternary MAX phases: Stability and mechanical properties of (Me 0 . 25 1 Me 0 . 25 2 Me 0 . 25 3 Me 0 . 25 4 )2AlC12Hallmarks of BCZT-based piezoceramics: From chemical fundamental to processing route and biomedical applications10First-principles study on the thermodynamic miscibility and mechanical properties of high-entropy quaternary metal nitrides5

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  1. Recently synthesized (Zr1-xTix)2AlC (0 ≤ x ≤ 1) solid solutions: Theoretical study of the effects of M mixing on physical properties

    Journal of Alloys and Compounds · 2018-02-02

    M. A. Ali, M. M. Hossain, Md.A. Hossain, Md Tarikal Nasir, Md. Mohi Uddin, Md. Zahid Hasan, A.K.M.A. Islam, Saleh Hasan Naqib

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  2. Stabilization of Polar Nanoregions in Pb-free Ferroelectrics

    Physical Review Letters · 2018-05-18

    Abhijit Pramanick, Wojciech Dmowski, T. Egami, Anthony Setiadi Budisuharto, Florian Weyland, Nikola Novak, Andrew D Christianson, Jose M. Borreguero, Douglas L. Abernathy, Mads R. V. Jørgensen

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  3. Electronic structures and transition temperatures of high-T cuprate superconductors from first-principles calculations and Landau theory

    Journal of Alloys and Compounds · 2018-06-18

    Shiyu Liu, Shiyu Liu, Qun-Yan Chen, Shiyang Liu, Shiyang Liu, De-Jun Li, Yaping Li, Yingdi Liu, Sanwu Wang

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  4. First-principle study of local and electronic structures of yttrium-doped $$\hbox {Ba}(\hbox {Zr}_x \hbox {Ti}_{1-x}) \hbox {O}_3$$ Ba ( Zr x Ti 1 - x ) O 3

    Applied Physics A · 2018-08-26

    Wiriya Thammada, Malliga Suewattana

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  5. Enhancing electrical properties of high-Curie temperature piezoelectric ceramics BNT-PZT and their mechanism

    Current Applied Physics · 2019-09-03

    Wanwan Ji, Bijun Fang, Xiangyong Zhao, Shuai Zhang, Xiaolong Lu, Jianning Ding

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  6. Multifunctional performance derived by Eu doping in (Ba0.85Ca0.15)(Ti0.9Hf0.1)O3 lead-free ceramics

    Journal of Materials Science Materials in Electronics · 2019-10-08

    Shanshan Zhang, Bijun Fang, Xiangyong Zhao, Shuai Zhang, Zhihui Chen, Jianning Ding

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  7. Recently synthesized (Ti 1−x Mo x ) 2 AlC (0 ≤ x ≤ 0.20) solid solutions: deciphering the structural, electronic, mechanical and thermodynamic properties via ab initio simulations

    RSC Advances · 2020-01-01

    M. A. Ali, Saleh Hasan Naqib

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  8. Superior energy density through tailored dopant strategies in multilayer ceramic capacitors

    Energy & Environmental Science · 2020-01-01

    Zhilun Lu, Ge Wang, Weichao Bao, Jinglei Li, Linhao Li, Ali Mostaed, Huijing Yang, Hongfen Ji, Dejun Li, Antonio M. Feteira, Fangfang Xu, Derek C. Sinclair, Dawei Wang, Shiyu Liu, Ian Michael Reaney

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  9. Phase transitions and superconductivity of iron-based superconductors from first-principles

    Physics Letters A · 2020-02-20

    Shiyu Liu, Shiyu Liu, Shang Liu, Shang Liu, Shiyang Liu, Shiyang Liu, Dejun Li, D.B. Shah, Ruohanyang Leng, Sanwu Wang

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  10. Composition design of PMN-PH-PT piezoelectric ceramics for high-temperature actuator applications

    Materials Research Express · 2020-02-24

    Rongfeng Zhu, Bijun Fang, Shuai Zhang, Xiaolong Lu, Jianning Ding

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  11. Ultrahigh piezoelectricity in lead-free piezoceramics by synergistic design

    Nano Energy · 2020-06-27

    Dawei Wang, Zhongming Fan, G.H. Rao, Ge Wang, Yao Liu, Changlai Yuan, Tao Ma, Dejun Li, Xiaoli Tan, Zhilun Lu, Antonio M. Feteira, Shiyu Liu, Changrong Zhou, Shujun J. Zhang

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  12. Dielectric tunable performance of (BaxCa1-x)(Zr0.2Ti0.8)O3 ceramics investigated using Landau-Devonshire theory

    Ceramics International · 2020-10-23

    Pan Yang, Wei Peng, Kang Xu, Lingxia Li, Shihui Yu

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  13. Newly Synthesized Ta‐Based MAX Phase (Ta1−xHfx)4AlC3 and (Ta1−xHfx)4Al0.5Sn0.5C3 (0 ≤ x ≤ 0.25) Solid Solutions: Unravelling the Mechanical, Electronic, and Thermodynamic Properties

    physica status solidi (b) · 2020-11-06

    M. A. Ali

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  14. First-principles study of structural stability and mechanical properties of Ta1–xHfxC and Ta1–xZrxC solid solutions

    Acta Physica Sinica · 2021-01-01

    Shuo-Xin Zhang, Shiyu Liu, Da-Li Yan, Qian Yu, Haitao Ren, Bin Yu, Dejun Li

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  15. First-principles study of thermodynamic miscibility, structures, and optical properties of Cs2Sn(X1−xYx)6 (X,Y = I, Br, Cl) lead-free perovskite solar cells

    Applied Physics Letters · 2021-04-05

    Shiyu Liu, Shiyu Liu, Meng Juan Sun, Shuoxin Zhang, Shiyang Liu, Shiyang Liu, Dejun Li, Zhiqiang Niu, Yaping Li, Sanwu Wang

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  16. Phase stability, mechanical properties and melting points of high-entropy quaternary metal carbides from first-principles

    Journal of the European Ceramic Society · 2021-05-13

    Shiyu Liu, Shi-Yu Liu, Shuoxin Zhang, Dejun Li, Yaping Li, De-Jun Li, Yaping Li, Sanwu Wang

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  17. Broadband Dielectric, Terahertz, and Infrared Spectroscopy of BaTiO3–BaZrO3 Solid Solution: From Proper Ferroelectric over Diffuse and Relaxor Ferroelectrics and Dipolar Glass to Normal Dielectric

    physica status solidi (b) · 2021-08-10

    J. Petzelt, Viktor Bovtun, D. Nuzhnyy, Martin Kempa, M. Savinov, Marek Paściak, S. Kamba, Giovanna Canu, Vincenzo Buscaglia

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  18. Multifunctional performance and ferroelectric phase characteristic of BCTH-Eu ceramics prepared by low-temperature sintering via LiBO 2 doping

    Physica Scripta · 2021-11-08

    Bijun Fang, Yufan Zhou, Shanshan Zhang, Shuai Zhang, Jianning Ding

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  19. Phase diagram and mechanical properties of fifteen quaternary high-entropy metal diborides: First-principles calculations and thermodynamics

    Journal of Applied Physics · 2022-02-16

    Shiyu Liu, Shiyu Liu, Changming Liu, Shuoxin Zhang, Shiyang Liu, Shiyang Liu, Dejun Li, Yaping Li, Sanwu Wang

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  20. Stability and mechanical properties of single-phase quinary high-entropy metal carbides: First-principles theory and thermodynamics

    Journal of the European Ceramic Society · 2022-02-16

    Shiyu Liu, Shiyu Liu, Shuoxin Zhang, Shiyang Liu, Shiyang Liu, Dejun Li, Zhiqiang Niu, Yaping Li, Sanwu Wang

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  21. First-principles insights into the electronic, optical, mechanical, and thermodynamic properties of lead-free cubic ABO3 [A = Ba, Ca, Sr; B = Ce, Ti, Zr] perovskites

    AIP Advances · 2022-08-01

    Mehedi Hasan, Sharifa Nasrin, M. Nazrul Islam, A. K. M. Akther Hossain

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  22. Study of temperature-dependent elastic, electronic, optical, and lattice dynamical properties of AlxIn1-xPySb1-y alloys

    Materials Science and Engineering B · 2022-08-19

    O. A. Alfrnwani, Elkenany Brens Elkenany, Abdel Razik Degheidy

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  23. Tailoring multifunctional performance of Dy-doped (Ba0.85Ca0.15)(Zr0.1Ti0.9)O3 ceramics via optimizing ceramic processing

    Processing and Application of Ceramics · 2023-01-01

    Yawen Yang, Zipeng Yan, Guangye Qiu, Bijun Fang, Shuai Zhang, Xiaolong Lu, Jianning Ding

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  24. Structural stability, hardness, fracture toughness and wear resistance of refractory metal carbonitrides RMC1-N (RM = Zr, Nb, Hf, Ta) solid solutions from first-principles calculations

    Materials Chemistry and Physics · 2023-08-26

    Shuoxin Zhang, Shiyu Liu, Dali Yan, Qian Yu, Haitao Ren, Bin Yu, Dejun Li

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  25. First-principles study of thermodynamic stability and mechanical properties of fifteen high-entropy quaternary metal disilicides

    Journal of Physics Condensed Matter · 2023-12-14

    Huilun Zhang, Shiyu Liu, Shiyang Liu, Dejun Li, Yanyu Liu, Sanwu Wang

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  26. Improving multifunctional performance of Dy-doped (Ba 0.85 Ca 0.15 )(Zr 0.1 Ti 0.9 )O 3 ceramics via tailoring Dy-doping amount and ceramic processing

    Ferroelectrics · 2024-02-13

    Jun Cheng Sun, Yawen Yang, Bijun Fang, Shuai Zhang, Xiaolong Lu, Jianning Ding

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  27. Design of superhard high-entropy diborides via high-throughput DFT and thermodynamics calculations

    Ceramics International · 2024-02-23

    Shiyu Liu, Shiyu Liu, Lei Qin, Huilun Zhang, Changming Liu, Shiyang Liu, Shiyang Liu, De-Jun Li, Trivanni Yadav, D.B. Shah, Sanwu Wang

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  28. High-entropy metallic ceramics with quaternary MAX phases: Stability and mechanical properties of (Me 0 . 25 1 Me 0 . 25 2 Me 0 . 25 3 Me 0 . 25 4 )2AlC

    Ceramics International · 2025-01-04

    Shiyu Liu, Shiyu Liu, Chi Zhang, Huilun Zhang, Weiping Gong, Shiyang Liu, Shiyang Liu, Dejun Li, Yanyu Liu, Yaping Li, Sanwu Wang

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  29. Hallmarks of BCZT-based piezoceramics: From chemical fundamental to processing route and biomedical applications

    Boletín de la Sociedad Española de Cerámica y Vidrio · 2025-02-25

    Marzia Mureddu, Armando Reyes‐Montero, S. López-Esteban, José F. Bartolomé, Stefano Enzo, Lorena Pardo, Sebastiano Garroni

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  30. First-principles study on the thermodynamic miscibility and mechanical properties of high-entropy quaternary metal nitrides

    Materials Today Communications · 2025-03-15

    Shiyu Liu, Shiyu Liu, Jian Cui, Chi Zhang, Weiping Gong, Shiyang Liu, Shiyang Liu, Bin Yu, Dejun Li, Meidong Huang, Sanwu Wang

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