1ST SHARP DIFFRACTION PEAK AND INTERMEDIATE-RANGE ORDER IN AMORPHOUS SILICA - FINITE-SIZE EFFECTS IN MOLECULAR-DYNAMICS SIMULATIONS

被引：90

作者：

NAKANO, A

KALIA, RK

VASHISHTA, P

机构：

[1] LOUISIANA STATE UNIV,DEPT PHYS & ASTRON,CONCURRENT COMP LAB MAT SIMULAT,BATON ROUGE,LA 70803

[2] LOUISIANA STATE UNIV,DEPT COMP SCI,BATON ROUGE,LA 70803

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 1994年 / 171卷 / 02期

关键词：

D O I：

10.1016/0022-3093(94)90351-4

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

Large-scale molecular dynamics simulations of amorphous silica are carried out on systems containing up to 41 472 particles using an effective interatomic potential consisting of two-body and three-body covalent interactions. The intermediate-range order represented by the first sharp diffraction peak (FSDP) in the neutron static structure factor shows a significant dependence on the system size. Correlations in the range 0.4-1.1 nm are found to play a vital role in determining the shape of the FSDP correctly. The calculated structure factor for the largest system is in excellent agreement with neutron diffraction experiments, including the height of the FSDP.

引用

页码：157 / 163

页数：7

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