Phase diagram of kaolinite from Molecular Dynamics calculations

被引：15

作者：

Benazzouz, B. K. ^{[1
]}

Zaoui, A. ^{[1
]}

机构：

[1] Univ Sci & Technol Lille, LGCgE, EA Lille Nord France 4515, Polytech Lille, F-59655 Villeneuve Dascq, France

来源：

PHYSICA B-CONDENSED MATTER | 2012年 / 407卷 / 13期

关键词：

Molecular dynamics; Kaolinite; Phase diagram; Superheating; MGSIO3; PEROVSKITE; HIGH-PRESSURES; SIMULATION; MONTMORILLONITE; STATE; CLAY; BEHAVIOR; STRAIN; SPACE; WATER;

D O I：

10.1016/j.physb.2012.03.047

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

Structural and thermal behaviors of uncharged 1:1 phyllosilicates kaolinite were investigated from molecular dynamics simulations based on the CLAYFF force field. The focus is on the variation of structural properties including bulk modulus with pressure from 0 to 20 GPa under various range of temperature. The largest bulk modulus between the pressures of 200 and 800 MPa varies from 80 GPa at 298 K to 50 GPa at 1473 K. The obtained value of C-p varies between 7.8 and 13.6 Kcal mol(-1) K-1 in the pressure range of 0.1 MPa-20 GPa. Besides, a huge difference was noticed regarding the computed properties at the superheating point. Finally, we show the relationship between superheating point temperature and pressure leading to a phase diagram of kaolinite. (C) 2012 Elsevier B.V. All rights reserved.

引用

页码：2462 / 2470

页数：9

共 41 条

[1] Melting and liquid structure of aluminum oxide using a molecular-dynamics simulation [J].