Molecular dynamics simulations of reconstructed NiO surfaces

被引：37

作者：

Fisher, CAJ ^{[1
]}

机构：

[1] Computat Design, Japan Fine Ceram Ctr, Atsuta Ku, Nagoya, Aichi 4568587, Japan

来源：

SCRIPTA MATERIALIA | 2004年 / 50卷 / 07期

关键词：

molecular dynamics; surface energy; surface structure; binary oxides; octopolar reconstruction;

D O I：

10.1016/j.scriptamat.2003.12.024

中图分类号：

TB3 [工程材料学];

学科分类号：

0805 ; 080502 ;

摘要：

NiO surfaces are reconstructed using an octopolar basis and simulated by molecular dynamics. Stable structures form in all cases (even when the "as-cut" surface is unstable) with lower energies than their unmodified counterparts. High-energy surfaces are observed to spontaneously form microfacets corresponding to reconstructed surfaces at high temperatures. (C) 2003 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：1045 / 1049

页数：5

共 22 条

[1] Atomic structure of the polar NiO(111)-p(2 x 2) surface [J].

Barbier, A ;

Mocuta, C ;

Kuhlenbeck, H ;

Peters, KF ;

Richter, B ;

Renaud, G .

PHYSICAL REVIEW LETTERS, 2000, 84 (13) :2897-2900

[2] Simulating the structures of crystals and their surfaces [J].

Catlow, CRA ;

Gay, DH ;

Rohl, AL ;

Sayle, DC .

TOPICS IN CATALYSIS, 1996, 3 (1-2) :135-167

[3] ATOMISTIC SIMULATION OF THE EFFECT OF DISSOCIATIVE ADSORPTION OF WATER ON THE SURFACE-STRUCTURE AND STABILITY OF CALCIUM AND MAGNESIUM-OXIDE [J].

DELEEUW, NH ;

WATSON, GW ;

PARKER, SC .

JOURNAL OF PHYSICAL CHEMISTRY, 1995, 99 (47) :17219-17225

[4]

Drickamer H., 1967, SOLID STATE PHYS, V19, P135

[5] GULP: A computer program for the symmetry-adapted simulation of solids [J].

Gale, JD .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS, 1997, 93 (04) :629-637

[6]

LACMAN R, 1965, C INT CNRS, V152, P195

[7] POTENTIAL MODELS FOR IONIC OXIDES [J].

LEWIS, GV ;

CATLOW, CRA .

JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1985, 18 (06) :1149-1161

[8]

Lide D.R., 2000, CRC Hand book of chemistry and physics, P12

[9] ATOMISTIC SIMULATION OF OXIDE SURFACES [J].

MACKRODT, WC .

PHYSICS AND CHEMISTRY OF MINERALS, 1988, 15 (03) :228-237

[10] STRUCTURAL CALCULATIONS OF OXIDE SURFACES AT FINITE-TEMPERATURE [J].

MULHERAN, PA .

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1993, 68 (04) :799-808

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