DFT STUDY REVISES INTERSTITIAL CONFIGURATIONS IN HCP Zr

Samolyuk, German D¹  Golubov, Stanislav I¹  Osetskiy, Yury N¹  Stoller, Roger E¹ 

[1] ORNL

关键词: ALLOYS;    DEFECTS;    FUNCTIONALS;    INTERSTITIALS;    MICROSTRUCTURE;    SIMULATION;    TRANSPORT;   

DOI  :  10.2172/1048714
RP-ID  :  ORNL/TM-2011/516
PID  :  OSTI ID: 1048714
Others  :  Other: NT0304000
Others  :  NEAF343
Others  :  TRN: US201217%%350

学科分类：材料科学（综合）

美国|英语

来源: SciTech Connect

【 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.