Distribution of sodium and dynamical heterogeneity in sodium silicate liquid

被引：2

作者：

Ha, N. T. T. ^{[1
]}

Hong, N., V ^{[1
]}

Hung, P. K. ^{[1
]}

机构：

[1] Hanoi Univ Sci & Technol, 1 Dai Co Viet, Hanoi, Vietnam

来源：

INTERNATIONAL JOURNAL OF MODERN PHYSICS B | 2019年 / 33卷 / 05期

关键词：

Molecular dynamics; simplex; network structure; diffusion; dynamics heterogeneity; HIGH-PRESSURE; MECHANICAL-PROPERTIES; GLASSES; SIMULATION; MELTS; DIFFUSION; TRANSPORT;

D O I：

10.1142/S0217979219500139

中图分类号：

O59 [应用物理学];

学科分类号：

摘要：

The structural and dynamical properties in sodium silicate liquid were investigated by molecular dynamics method. To clarify the distribution of sodium atoms in model, characteristics of simplex have been investigated. The simulation results reveal that Na2O center dot 4SiO(2) (NS4) liquid has a lot of simplexes with four sodium atoms inside but about half of simplexes do not have sodium. The spatial distribution of sodium is nonuniform, sodium tends to be in the nonbridging oxygen-simplexes and in larger-radius simplex. Moreover, the sodium density for nonbridging oxygen region is significantly higher than the one for Si-region. Namely, link-cluster function F-lk(r,t) has been used to clarify dynamical heterogeneity in NS4 liquid. The F-lk(r,t) for sets of random, immobile and mobile network atoms is quite different, which indicates that the dynamics of network atoms is heterogeneous. The Si-O network has the structure with two separated domains (immobile and mobile domains). These types of domain are significantly different in local microstructure, mobility of atoms and chemical composition.

引用

页数：12

共 35 条

[1] Aluminum coordination and the densification of high-pressure aluminosilicate glasses [J].

Allwardt, JR ;

Stebbins, JF ;

Schmidt, BC ;

Frost, DJ ;

Withers, AC ;

Hirschmann, MM .

AMERICAN MINERALOGIST, 2005, 90 (07) :1218-1222

[2] First-principles simulations of CaO and CaSiO3 liquids: structure, thermodynamics and diffusion [J].

Bajgain, Suraj K. ;

Ghosh, Dipta B. ;

Karki, Bijaya B. .

PHYSICS AND CHEMISTRY OF MINERALS, 2015, 42 (05) :393-404

[3] From pockets to channels: Density-controlled diffusion in sodium silicates [J].

Bauchy, M. ;

Micoulaut, M. .

PHYSICAL REVIEW B, 2011, 83 (18)

[4] Structure and mechanical properties of compressed sodium aluminosilicate glasses: Role of non-bridging oxygens [J].

Bechgaard, Tobias K. ;

Goel, Ashutosh ;

Youngman, Randall E. ;

Mauro, John C. ;

Rzoska, Sylwester J. ;

Bockowski, Michal ;

Jensen, Lars R. ;

Smedskjaer, Morten M. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2016, 441 :49-57

[5] J/Ψ production in pp collisions at √s=200 GeV at the BNL Relativistic Heavy Ion Collider -: art. no. 171801 [J].

Cooper, F ;

Liu, MX ;

Nayak, GC .

PHYSICAL REVIEW LETTERS, 2004, 93 (17) :171801-1

[6]

D'Vargheese K., 2010, J CHEM PHYS, V132

[7] Structural study of sodium silicate glasses and melts [J].

Davidenko, A. O. ;

Sokol'skii, V. E. ;

Roik, A. S. ;

Goncharov, I. A. .

INORGANIC MATERIALS, 2014, 50 (12) :1289-1296

[8] Inorganic glasses, glass-forming liquids and amorphizing solids [J].

Greaves, G. N. ;

Sen, S. .

ADVANCES IN PHYSICS, 2007, 56 (01) :1-166

[9] Cooperativity blockage in the mixed alkali effect as revealed by molecular-dynamics simulations of alkali metasilicate glass [J].

Habasaki, J ;

Ngai, KL ;

Hiwatari, Y .

JOURNAL OF CHEMICAL PHYSICS, 2004, 121 (02) :925-934

[10] Structural and dynamical properties of sodium silicate melts: an investigation by molecular dynamics computer simulation [J].

Horbach, J ;

Kob, W ;

Binder, K .

CHEMICAL GEOLOGY, 2001, 174 (1-3) :87-101

← 1 2 3 4 →