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.
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2013 21st International Conference on Nuclear Engineering
July 29–August 2, 2013
Chengdu, China
Conference Sponsors:
- Nuclear Engineering Division
ISBN:
978-0-7918-5578-2
PROCEEDINGS PAPER
Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study
Chunhai Lu,
Chunhai Lu
Chengdu University of Technology, Chengdu, China
East China Institute of Technology, Nanchang, China
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Min Chen,
Min Chen
Southwest University of Science and Technology, Mianyang, China
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Shijun Ni,
Shijun Ni
Chengdu University of Technology, Chengdu, China
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Chengjiang Zhang
Chengjiang Zhang
Chengdu University of Technology, Chengdu, China
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Chunhai Lu
Chengdu University of Technology, Chengdu, China
East China Institute of Technology, Nanchang, China
Wenkai Chen
Fuzhou University, Fuzhou, China
Min Chen
Southwest University of Science and Technology, Mianyang, China
Shijun Ni
Chengdu University of Technology, Chengdu, China
Chengjiang Zhang
Chengdu University of Technology, Chengdu, China
Paper No:
ICONE21-15407, V001T02A012; 7 pages
Published Online:
February 7, 2014
Citation
Lu, C, Chen, W, Chen, M, Ni, S, & Zhang, C. "Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study." Proceedings of the 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. V001T02A012. ASME. https://doi.org/10.1115/ICONE21-15407
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