Local structure of liquid CaAl2O4 from ab initio molecular dynamics simulations

被引：18

作者：

Cristiglio, V. ^{[1
,2
]}

Hennet, L. ^{[2
]}

Cuello, G. J. ^{[1
]}

Pozdnyakova, I. ^{[2
]}

Johnson, M. R. ^{[1
]}

Fishcer, H. E. ^{[1
]}

Zanghi, D. ^{[2
]}

Price, D. L. ^{[2
]}

机构：

[1] ILL, F-38042 Grenoble 9, France

[2] CNRS CEMHTI, F-45071 Orleans 2, France

来源：

JOURNAL OF NON-CRYSTALLINE SOLIDS | 2008年 / 354卷 / 47-51期

关键词：

Liquid alloys and liquid metals; Neutron diffraction/scattering; Ab initio; Short-range order;

D O I：

10.1016/j.jnoncrysol.2008.04.054

中图分类号：

TQ174 [陶瓷工业]; TB3 [工程材料学];

学科分类号：

0805 [材料科学与工程]; 080502 [材料学];

摘要：

The combination of experimental and simulation techniques becomes essential for refining structural models that are consistent with all the available experimental data. In this work we investigated the structure of liquid CaAl2O4 above its melting point by ab initio molecular dynamics (AIMD), carried out using the VASP code where the interatomic forces are obtained from density functional theory. Neutron diffraction and simulation results are compared. By using the AND model we determined structural parameters such as coordination numbers, interatomic distances and bond angle distributions. (C) 2008 Elsevier B.V. All rights reserved.

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页码：5337 / 5339

页数：3

相关论文

共 9 条

[1]

Badets M. C., 1990, ESA, P511

[2]

Short- and intermediate-range order in levitated liquid aluminates [J].

Hennet, L. ;

Pozdnyakova, I. ;

Cristiglio, V. ;

Cuello, G. J. ;

Jahn, S. ;

Krishnan, S. ;

Saboungi, M-L ;

Price, D. L. .

JOURNAL OF PHYSICS-CONDENSED MATTER, 2007, 19 (45)

[3]

Development of structural order during supercooling of a fragile oxide melt [J].

Hennet, L. ;

Pozdnyakova, I. ;

Bytchkov, A. ;

Price, D. L. ;

Greaves, G. N. ;

Wilding, M. ;

Fearn, S. ;

Martin, C. M. ;

Thiaudiere, D. ;

Berar, J. -F. ;

Boudet, N. ;

Saboungi, M. -L. .

JOURNAL OF CHEMICAL PHYSICS, 2007, 126 (07)

[4]

Structure and dynamics of levitated liquid aluminates [J].

Hennet, L. ;

Pozdnyakova, I. ;

Cristiglio, V. ;

Krishnan, S. ;

Bytchkov, A. ;

Albergamo, F. ;

Cuello, G. J. ;

Brun, J.-F. ;

Fischer, H. E. ;

Zanghi, D. ;

Brassamin, S. ;

Saboungi, M.-L. ;

Price, D. L. .

JOURNAL OF NON-CRYSTALLINE SOLIDS, 2007, 353 (18-21) :1705-1712

[5]

Levitation apparatus for neutron diffraction investigations on high temperature liquids [J].

Hennet, Louis ;

Pozdnyakova, Irina ;

Bytchkov, Aleksei ;

Cristiglio, Viviana ;

Palleau, Pierre ;

Fischer, Henry E. ;

Cuello, Gabriel J. ;

Johnson, Mark ;

Melin, Philippe ;

Zanghi, Didier ;

Brassamin, Severine ;

Brun, Jean-Francois ;

Price, David L. ;

Saboungi, Marie-Louise .

REVIEW OF SCIENTIFIC INSTRUMENTS, 2006, 77 (05)

[6]

From ultrasoft pseudopotentials to the projector augmented-wave method [J].

Kresse, G ;

Joubert, D .

PHYSICAL REVIEW B, 1999, 59 (03) :1758-1775

[7]

Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set [J].

Kresse, G ;

Furthmuller, J .

COMPUTATIONAL MATERIALS SCIENCE, 1996, 6 (01) :15-50

[8]

nMoldyn:: A program package for a neutron scattering oriented analysis of Molecular Dynamics simulations [J].

Róg, T ;

Murzyn, K ;

Hinsen, K ;

Kneller, GR .

JOURNAL OF COMPUTATIONAL CHEMISTRY, 2003, 24 (05) :657-667

[9]

CALCIUM FLUOROALUMINATE GLASSES [J].

SHELBY, JE ;

SHAW, CM ;

SPESS, MS .

JOURNAL OF APPLIED PHYSICS, 1989, 66 (03) :1149-1154