Atomistic Simulation Study of Defect Structure of Zircon as a High-Level Nuclear Waste Host Form

查看全文 作　　者：He Yong(Faculty of Material Sciences and Chemical Engineering, China University of Geosciences,Wuhan 430074, P. R. China)Cormack A. N.(New York State College of Ceramics at Alfred University, Alfred, NY, 14802, USA) 出　　处：《Journal of Earth Science》索引1999年第18卷第4期,共5页 摘　　要：A set of potential parameters for modeling zircon was obtained by atomistic simulation techniques and a reasonable structural model of zircon was established by fitting some important properties of zircon.Based on the equilibrium configuration of zircon, authors calculated the formation energies of basic point defects and intrinsic disorders. The heats of solution of substituting Pu for Zr showed that there was an immiscible gap at the composition of (Pu75%-Zr25%, in mole fraction), which suggests that the amount of Pu substituting for Zr in zircon be≤50%. 关 键 词：ZIRCON nuclear WASTE HOST ATOMISTIC simulation technique DEFECT structure