Rietveld Refinement and Computational Study on the Structure of Zinc Substituted Hydrozyapaite

摘要：

Nanocrystalline Zn-substituted hydroxyapatite (HA) powders with various substitution amounts were synthesized by precipitation method. Lattice parameters of the apatitic samples were determined by XRD Rietveld refinement method. A computational study using ab initio generalized gradient approximation density functional theory (DFT) implemented in the CASTEP code was performed on Zn-substituted HA. Comparison of the experimental and computer simulation results provides insights of Zn substitution in apatite structure.

关键词： Zinc Hydrozyapatite Rietveld Refinement Simulation

作者: Fuzeng Ren Renlong Xin Yang Leng

作者单位: Department of Mechanical Engineering, The Hong Kong University of Science and Technology, Clear Wate College of Material Science and Engineering, Chongqing University, Chongqing,China

会议类型: 国际会议

会议名称: 第四届国际分子模拟与信息技术应用学术会议(The 4th International Conference of Molecular Simulations and Applied Informatics Technologies)

会议地点: 广州

会议语种:英文

页码: 961-970

在线出版日期: 2008-11-01（万方平台首次上网日期，不代表论文的发表时间）