Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study
Structural properties of a calcium aluminosilicate glass from molecular-dynamics simulations: A finite size effects study
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DOI：
10.1063/1.1724815
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发表时间：
2004-06-01
影响因子：
4.4
通讯作者：
Delaye, JM
中科院分区：
文献类型：
--
作者：
Ganster, P;Benoit, M;Delaye, JM
本文采用分子动力学方法，利用二体和三体相互作用势，对（SiO_2）（0.67）-（Al_2O_3）（0.12）-（CaO）（0.21）组成的钙铝硅酸盐玻璃进行了研究。为了制备小的样品，随后可以研究的第一原理，液体动力学和玻璃结构特性的有限尺寸的影响进行了研究。我们发现有限尺寸效应影响了最小体系（100个原子）的Si-O-Si和Si-O-Al角分布、Si-O、Al-O和Ca-O对关联函数的第一峰、Ca配位和氧原子环境。我们给出的证据表明，这些有限尺寸效应可以直接归因于使用三体相互作用。(C)2004年，美国物理学会。
We study a calcium aluminosilicate glass of composition (SiO2)(0.67)-(Al2O3)(0.12)-(CaO)(0.21) by means of molecular-dynamics simulations, using a potential made of two-body and three-body interactions. In order to prepare small samples that can subsequently be studied by first principles, the finite size effects on the liquid dynamics and on the glass structural properties are investigated. We find that finite size effects affect the Si-O-Si and Si-O-Al angular distributions, the first peaks of the Si-O, Al-O, and Ca-O pair correlation functions, the Ca coordination, and the oxygen atoms' environment in the smallest system (100 atoms). We give evidence that these finite size effects can be directly attributed to the use of three-body interactions. (C) 2004 American Institute of Physics.