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Computer Simulation of Ions Doped Hydroxyapatite： A Brief Review

ISSN号：1000-2413
期刊名称：《武汉理工大学学报：材料科学英文版》
时间：0
分类：TQ174.759[化学工程—陶瓷工业;化学工程—硅酸盐工业] TP391.9[自动化与计算机技术—计算机应用技术;自动化与计算机技术—计算机科学与技术]
作者机构：[1]. Key Lab of Advanced Technologies of Materials, Ministry of Education, School of Materials Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China, [2]College of Life Science and Biotechnology, Mian Yang Teachers'College, Mianyang 621000, China, [3]National Engineering Research Center for Biomaterials, Sichuan University, Chengdu 610065 China, [4]Department of Materials Science and Engineering, South University of Science and Technology of China, Shenzhen 518055, China
相关基金：Funded by the the National High Technology Research and Development Program（＂863＂Program）（2015AA034202）; the National Key Research and Development Program of China（2016YFB0700802）; the Key Technology Research and Development Program of the Bureau of Science and Technology of Sichuan Province（2014GZ0174）; the Special Program for Applied Research on Super Computation of the NSFC-Guangdong Joint Fund（the second phase）（U1501501）; the Education Department Program of Sichuan province（16ZB0313）; the Teaching Reform Program of Mianyang Teachers’College（Mnu-JY1512）; the Innovation and Entrepreneurship Training Program of University Students in Sichuan Province（201610639077）

作者： WANG Mcnghao[1], WANG Qun[1,2], LU Xiong[1], WANG Kefeng[3], REN Fuzeng[4]

关键词：羟基磷灰石, 计算机模拟, 离子掺杂, 补偿机制, 晶体掺杂, 功能开发, 生物活性, HA, hydroxyapatite ionic doping ca-deficient hydroxyapatite computer simulation

中文摘要：

通常遇到的阴离子的简短评论，阳离子并且共同做哈并且 Ca 缺乏哈在 DFT 研究被给。首先，费用赔偿机制，偏爱替换地点和水晶组织变化做哈被描述并且讨论。然后结论被得出，未来挑战被讨论。评论被期望为 bioactive HA 的开发向理论指导提供特殊结构和函数。

英文摘要：

A brief review of commonly encountered anions,cations and co-doped HA and Ca-deficient HA was given in the DFT studies.First,the charge compensation mechanism,the preference substitution sites and crystal structure changes of doped HA were described and discussed.And then conclusions were drawn and future challenges were discussed.The review is expected to provide theoretical guidance for the development of bioactive HA with special structures and functions.

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