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.
- Nuclear Engineering Division
Electronic Structure and Mechanical Properties of Zircaloy-2 and Zircaloy-4: A First Principle Study
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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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