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Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study

[+] Author Affiliations
Chunhai Lu

Chengdu University of Technology, Chengdu, ChinaEast China Institute of Technology, Nanchang, China

Wenkai Chen

Fuzhou University, Fuzhou, China

Min Chen

Southwest University of Science and Technology, Mianyang, China

Shijun Ni, Chengjiang Zhang

Chengdu University of Technology, Chengdu, China

Paper No. ICONE21-15407, pp. V001T02A012; 7 pages
  • 2013 21st International Conference on Nuclear Engineering
  • Volume 1: Plant Operations, Maintenance, Engineering, Modifications, Life Cycle and Balance of Plant; Nuclear Fuel and Materials; Radiation Protection and Nuclear Technology Applications
  • Chengdu, China, July 29–August 2, 2013
  • Conference Sponsors: Nuclear Engineering Division
  • ISBN: 978-0-7918-5578-2
  • Copyright © 2013 by ASME


The local-density approximation (LDA) coupled with the virtual crystal approximation (VCA) method electronic structure is applied to evaluate elastic constants, bulk modulus, shear modulus, Young’s modulus and Poisson’s ratio mechanic properties of metal zirconium, Zircaloy-2 and Zircaloy-4. The results show that there is no obvious difference in band structure and total density of state (DOS) between metal zirconium and zirconium alloy. However, p and d electron partial density of state (PDOS) presents the slight difference between metal zirconium and zirconium alloy. Zircaloy-2 and Zircaloy-4 present better elastic mechanical properties than metal zirconium. The metal zirconium and zirconium alloy show the anisotropic mechanical properties.

Copyright © 2013 by ASME



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