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Effect of ordered B-site cations on the structure, elastic and thermodynamic properties of KTa0.5Nb0.5O3 crystal

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Abstract

BO6 oxygen octahedral was considered as the key part in ABO3 perovskite structure, and the electro-optical, elastic and thermodynamic properties of potassium tantalate niobate (KTa0.5Nb0.5O3, abbreviated as KTN) were closely depended on the B-site Ta/Nb ratio and ordering. The effect of [100]NT, [110]NT, and [111]NT B-site cations ordering (N means a pure Nb layer parallel to (h, k, l), T means a pure Ta layer parallel to (h, k, l)) on structure, elastic properties and Debye temperatures properties of KTN were investigated based on density functional theory (DFT). KTN with [111]NT B-site ordering presents an cubic phase structure with excellent stability from the view of lattice properties. The elastic properties include elastic stiffness coefficients C ij , bulk modulus B, shear modulus G, Young’s modulus E and Poisson’ ratio ν were calculated. The elastic stiffness coefficients C 11 of KTN with B-site ordering have approached to maximum 485.506 GPa, indicating that KTN materials have better deformation ability along x axis compared with other perovskite materials. The calculated results of bulk modulus B and the shear modulus G show that KTN with [100]NT B-site ordering has stronger ability to resist fracture and plastic deformation. And the criteria B/G <1.75 suggests that KTN should be classified as a brittle material. The KTN with [100]NT B-site has excellent ductility properties compared with any other B-site arrangements. Debye temperatures of KTN with [100]NT, [110]NT, [111]NT are about 650 K, and KTN with [100]NT B-site has best thermodynamic stability.

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Acknowledgements

This work was supported by the Natural Science Foundation of China (No. 11444004), and the Natural Science Foundation of Heilongjiang Province (No. QC2015062).

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Authors and Affiliations

  1. Department of Applied Science, Harbin University of Science and Technology, Harbin, 150001, People’s Republic of China

    Wenlong Yang, Junsheng Han, Li Wang, Yuqiang Yang & Haidong Li

  2. Department of Physics, Harbin Institute of Technology, Harbin, 150001, People’s Republic of China

    Yanqing Shen

  3. Institute of Optoelectronic Technology, Heilongjiang Institute of Technology, Harbin, 150050, China

    Linjun Li

  4. School of Material Science and Engineering, Jiangsu University of Science and Technology, Zhenjiang, 212003, People’s Republic of China

    Liangyu Chen

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  1. Wenlong Yang
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  2. Junsheng Han
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Correspondence to Wenlong Yang or Linjun Li.

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Yang, W., Han, J., Wang, L. et al. Effect of ordered B-site cations on the structure, elastic and thermodynamic properties of KTa0.5Nb0.5O3 crystal. Appl. Phys. A 123, 461 (2017). https://doi.org/10.1007/s00339-017-1073-4

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