引用本文:
【打印本页】   【HTML】   【下载PDF全文】   View/Add Comment  【EndNote】   【RefMan】   【BibTex】
←前一篇|后一篇→ 过刊浏览    高级检索
本文已被:浏览 1203次   下载 1072 本文二维码信息
码上扫一扫!
分享到: 微信 更多
A New Phase Transition of α-quartz GeO2 by Molecular Dynamics Simulation
Pan Haibo,H. Suematsu,H. Yamauchi
Author NameAffiliationE-mail
Pan Haibo Institute of Research on the Functional MaterialsDepartment of ChemistryFuzhou UniversityFuzhou 350002 nschen@fzu.edu.Cn 
H. Suematsu Materials and Structrues LaboratoryTokyo Institute of TechnologyYokohamaJapan  
H. Yamauchi Materials and Structrues LaboratoryTokyo Institute of TechnologyYokohamaJapan  
Abstract:
Pressure - induced amorphization inα- quartz GeO2 has been investigated using constant -pressure molecular dynamics(MD)calculations with two - body potential. Interatomic potential functions of our new model are composed of Coulomb force,Short - range repulsion,van der Waals force,and Morse interactions. The calculations were carried out by an improved MD simulation program with a quantum correction(QC). Both the static properties and crystal - to - amorphous phase transition were very well reproduced. Through an analysis of the molar volume,angular correlation functions,pair correlation functions,change of the coordination number,we predict new structural transitions forα- quartz GeO2 when pressure over 6. 0GPa at room temperature,the new phase comprise mixed arrays of fourfold(33%)and sixfold(66%)Ge - O coordination.
Key words:  Molecular dynamics simulation(MD),α- quartz GeO2 ,Pressure - induced phase transition * To whom correspondencn should be addressed. 2 7 6 化学物理学报第13 卷
FundProject:
α-quartz型GeO2高压相变的分子动力学研究
潘海波*,末松久幸,山内尚雄
摘要:
采用在经典离子晶体作用势中附加Morse势,并进行必要的量子化修正,对α-quartz型GeO2结构随压力变化特性,进行分子动力学计算模拟,获得了在压力高于6.0GPa,α-quartz型GeO2从晶相向非晶相相变的模拟结果,并利用其摩尔体积变化、键角、径向分布、配位数等重要信息对模拟结果作了深入的探讨;相变后的非晶相,由占体积66%的八面体结构和33%的四面体结构组成的非晶体,其中还有极少量的α-quartz型GeO2存在。
关键词:  分子动力学模拟  α-quartz型GeO2  高压相变
DOI:1003-7713/2000/06-0666-07
分类号: