DFT STUDY REVISES INTERSTITIAL CONFIGURATIONS IN HCP Zr

Samolyuk, German D ; Golubov, Stanislav I ; Osetskiy, Yury N ; Stoller, Roger E

Oak Ridge National Laboratory

关键词: Alloys;    Functionals;    36 Materials Science;    Simulation;    Interstitials;   

DOI  :  10.2172/1048714
RP-ID  :  ORNL/TM-2011/516
RP-ID  :  DE-AC05-00OR22725
RP-ID  :  1048714

美国|英语

来源: UNT Digital Library

【 摘 要 】

Analysis of experimental result on microstructure evolution in irradiated Zr and alloys has demonstrated that available knowledge on self-interstitial defects in Zr is in contradiction. We therefore have initiated an extensive theoretical and modeling program to clarify this issue. In this report we present first ab initio calculations results of single SIA configurations in Zr. We demonstrate importance of simulations cell size, applied exchange-correlation functional and simulated c/a ratio. The results obtained demonstrate clearly that the most stable configurations are in basal plane and provide some evidences for enhanced interstitial transport along basal planes. The results obtained will be used in generation a new interatomic potential for Zr to be used in large-scale atomistic modeling of mechanisms relevant for radiation-induced microstructure evolution.