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[1]王倩倩,李晓冬,沈晓冬.硅酸钙矿物的晶体结构[J].南京工业大学学报(自然科学版),2017,39(01):39-45.[doi:10.3969/j.issn.1671-7627.2017.01.007]
 WANG Qianqian,LI Xiaodong,SHEN Xiaodong.Crystal structures of silicate minerals[J].Journal of NANJING TECH UNIVERSITY(NATURAL SCIENCE EDITION),2017,39(01):39-45.[doi:10.3969/j.issn.1671-7627.2017.01.007]
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硅酸钙矿物的晶体结构()
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《南京工业大学学报(自然科学版)》[ISSN:1671-7627/CN:32-1670/N]

卷:
39
期数:
2017年01期
页码:
39-45
栏目:
出版日期:
2017-01-21

文章信息/Info

Title:
Crystal structures of silicate minerals
文章编号:
1671-7627(2017)01-0039-07
作者:
王倩倩李晓冬沈晓冬
南京工业大学 材料科学与工程学院 材料化学工程国家重点实验室,江苏 南京 210009
Author(s):
WANG QianqianLI XiaodongSHEN Xiaodong
State Key Laboratory of Materials-Oriented Chemical Engineering, College of Materials Science and Engineering,Nanjing Tech University,Nanjing 210009,China
关键词:
晶体结构 ReaxFF力场 径向分布函数 配位多面体
Keywords:
crystal structure ReaxFF force field radial distribution function coordination polyhedron
分类号:
TQ172.1
DOI:
10.3969/j.issn.1671-7627.2017.01.007
文献标志码:
A
摘要:
通过ReaxFF反应力场能量最小化方法优化了几种硅酸钙矿物的晶胞参数和原子坐标,采用径向分布函数及配位数的计算,分析了以硅酸三钙、硅酸二钙、硅灰石、假硅灰石、硅钙石和斜方硅钙石等为代表的硅酸钙矿物的晶体结构,从而揭示了不同钙硅比和不同硅氧四面体链接方式的矿物化学性质及水化活性差异的机制。
Abstract:
With optimizing the crystal parameters by ReaxFF reactive force field minimization method,the radial distribution function and coordination numbers were calculated for tri-calcium silicate,dicalcium silicate,wollastonite,pseudo wollastonite,rankinite and kilchoanite to analyze the crystal structure of silicate minerals.Results shed light on the mechanism of different minerals’ chemical properties and hydration activities.

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备注/Memo

备注/Memo:
收稿日期:2015-10-08
基金项目:国家重点基础研究发展计划(973计划)(2009CB623100); 长江学者和创新团队发展计划(IRT1146); 江苏高校优势学科建设工程
作者简介:王倩倩(1988—),女,山东潍坊人,博士,主要研究方向为计算物理化学在硅酸盐矿物中的应用; 沈晓冬(联系人),教授,E-mail:xdshen@njtech.edu.cn.
引用本文:王倩倩,李晓冬,沈晓冬.硅酸钙矿物的晶体结构[J].南京工业大学学报(自然科学版),2017,39(1):39-45..
更新日期/Last Update: 2017-01-15