|About this Abstract
||2018 TMS Annual Meeting & Exhibition
||Computational Materials Science and Engineering for Nuclear Energy
||Effects of Oxygen on the Density of States and Elastic Properties of Hafnium—First Principles Calculations
||Yang Zhang, Yajie Wen, Naimeng Liu, Hao Guo, Ye Cui, Dan Chen, Zhongwu Zhang
|On-Site Speaker (Planned)
Due to its excellent comprehensive properties, Hf has been the preferred material for control rods in the nuclear reactors. There is a very strong influence of small additions of oxygen element on the mechanical properties of Hf alloy. This work we report results of first-principles of structure stability, density of states and elastic properties including the full set of second order elastic coefficients, bulk moduli and shear moduli, Young’s moduli, and Poisson’s ratio of Hf as a function of positions and concentration of oxygen atoms. Oxygen atom prefers to occupy octahedral and hexahedral interstitial sites due to the low formation energy and little lattice distortion. The effects of oxygen content on the density of states and elastic parameters were estimated with the conclusion that approximately high oxygen addition decreased elastic and plastic properties.
||Planned: Supplemental Proceedings volume