+Advanced Search
Home > Archive>Volume 52, Issue 2, 2023 >426-432. DOI:10.12442/j.issn.1002-185X.E20220010
PDF HTML XML Export Cite reminder
Structures and Elastic Properties of Hydrides in Zirconium Alloys: First-Principle Calculations and Experiments
Author:
Affiliation:

1.Chongqing Key Laboratory of Light Metal Science and Technology, International Joint Laboratory for Light Alloys (Ministry of Education), College of Materials Science and Engineering, Chongqing University, Chongqing 400044, China;2.Xi'an Western Energy Material Techno-logies Co., Ltd, Xi 'an 710299, China

Fund Project:

National Natural Science Foundation of China (U1867202, U20A20232); Fundamental Research Funds for the Central Universities (2020CDJDPT001); “111” Project (B16007)

  • Article
    • | |
  • Metrics
    • |
  • Reference
    • |
  • Related
    • |
  • Cited by
    • | |
  • Comments
    Abstract:

    The structure and elastic properties of α-Zr and its hydrides were investigated by first-principle calculations and experimental methods. Considering all possible H-atom configurations, different phase models of hydrides were constructed. Results show that the stable structures of γ, δ and ε hydrides are P42/mmc, P42/nnm and I4/mmm, respectively. Calculation results suggest that ε hydride has the lowest formation enthalpy, and the phase transition sequence of γ → δ → ε is proposed. Compared with those of α-Zr, the c-axis lattice constants of hydrides become smaller, and the expansion volumes of γ, δ and ε unit cell are 12.1%, 14.8% and 17.9%, respectively. The calculated elastic modulus (E) of the three hydrides are lower than that of α-Zr, but their elastic anisotropy is higher than that of α-Zr. The elastic properties of α-Zr matrix and δ hydride were analyzed by nanoindentation experiment and the results show that E of the α-Zr matrix and δ hydride is 116.88 and 111.01 GPa, respectively. Therefore, the stress concentration is easy to occur on the hydride sides near the hydrides/matrix interface, so the hydrides are more likely to be the sources of crack and cause brittle fracture of zirconium alloys.

    Reference
    Related
    Cited by
Get Citation

[Bao Zhangfei, Li Xinyi, Zhang Fuen, Zhou Hongling, Shi Minghua, Luan Baifeng. Structures and Elastic Properties of Hydrides in Zirconium Alloys: First-Principle Calculations and Experiments[J]. Rare Metal Materials and Engineering,2023,52(2):426~432.]
DOI：10.12442/j. issn.1002-185X. E20220010

Copy
Article Metrics
  • Abstract:
  • PDF:
  • HTML:
  • Cited by:
History
  • Received:May 16,2022
  • Revised:February 06,2023
  • Adopted:August 11,2022
  • Online: March 03,2023
  • Published: February 28,2023

Total visitors：

Address：96 weiyanglu, xi'an,Shaanxi, P.R.China Postcode：710016 ServiceTel：0086-26-86231117

E-mail：rmme@c-nin.com

Copyright:Rare Metal Materials and Engineering ® 2025 All Rights Reserved Support:Beijing E-Tiller Technology Development Co., Ltd. ICP: