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Volume 36 Issue 2
Jul.  2019
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Article Navigation >  Nuclear Physics Review  > 2019  >  36(2): 248-255

LIU Huan, LIU Chenguang, YANG Dongyan, XIA Yue, LI Yuhong. First-principles Study of Structural, Mechanical and Thermal Properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er)[J]. Nuclear Physics Review, 2019, 36(2): 248-255. doi: 10.11804/NuclPhysRev.36.02.248
Citation: LIU Huan, LIU Chenguang, YANG Dongyan, XIA Yue, LI Yuhong. First-principles Study of Structural, Mechanical and Thermal Properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er)[J]. Nuclear Physics Review, 2019, 36(2): 248-255. doi: 10.11804/NuclPhysRev.36.02.248
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First-principles Study of Structural, Mechanical and Thermal Properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er)

doi: 10.11804/NuclPhysRev.36.02.248

  • School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China

Funds:  National Natural Science Foundation of China (11775102)
  • Received Date: 2018-09-19
  • Rev Recd Date: 2019-03-05
  • Publish Date: 2019-06-20
  • In this work, we studied the structural, mechanical, and thermal properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er) pyrochlores by the first-principles calculations combining with the quasi-harmonic approximation. Our study reveals that RE2Ti2O7 possess excellent resistance to compression and shear at the ground state. Moreover, these compounds can be approximate to elastically isotropic materials because their Zener ratios are close to 1. The obtained thermal expansion coefficient agrees well with the experimental results at high temperature. The mean thermal expansion coefficient of the RE2Ti2O7 compound is about (10.4~13.1)×10-6 K-1 in the temperature range of 500~1 500 K. We also employed Slack's model to estimate thermal conductivity, and the results located in the range of 1.5~4.9 W·m-1·K-1 at 1 000 K.
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First-principles Study of Structural, Mechanical and Thermal Properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er)

doi: 10.11804/NuclPhysRev.36.02.248
  • School of Nuclear Science and Technology, Lanzhou University, Lanzhou 730000, China
Funds:  National Natural Science Foundation of China (11775102)
  • Received Date: 2018-09-19
  • Rev Recd Date: 2019-03-05
  • Publish Date: 2019-06-20

Abstract: In this work, we studied the structural, mechanical, and thermal properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er) pyrochlores by the first-principles calculations combining with the quasi-harmonic approximation. Our study reveals that RE2Ti2O7 possess excellent resistance to compression and shear at the ground state. Moreover, these compounds can be approximate to elastically isotropic materials because their Zener ratios are close to 1. The obtained thermal expansion coefficient agrees well with the experimental results at high temperature. The mean thermal expansion coefficient of the RE2Ti2O7 compound is about (10.4~13.1)×10-6 K-1 in the temperature range of 500~1 500 K. We also employed Slack's model to estimate thermal conductivity, and the results located in the range of 1.5~4.9 W·m-1·K-1 at 1 000 K.

LIU Huan, LIU Chenguang, YANG Dongyan, XIA Yue, LI Yuhong. First-principles Study of Structural, Mechanical and Thermal Properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er)[J]. Nuclear Physics Review, 2019, 36(2): 248-255. doi: 10.11804/NuclPhysRev.36.02.248
Citation: LIU Huan, LIU Chenguang, YANG Dongyan, XIA Yue, LI Yuhong. First-principles Study of Structural, Mechanical and Thermal Properties of RE2Ti2O7 (RE=Gd, Y, Ho, Er)[J]. Nuclear Physics Review, 2019, 36(2): 248-255. doi: 10.11804/NuclPhysRev.36.02.248
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