Molecular dynamics simulation of zirconia melting

被引：14

作者：

Davis, Sergio ^{[1
]}

Belonoshko, Anatoly B. ^{[2
]}

Rosengren, Anders ^{[2
]}

van Duin, Adri C. T. ^{[3
]}

Johansson, Borje ^{[1
,4
]}

机构：

[1] KTH, Dept Mat Sci & Engn, SE-10044 Stockholm, Sweden

[2] AlbaNova Univ Ctr, Dept Theoret Phys, SE-10691 Stockholm, Sweden

[3] Penn State Univ, Dept Mech & Nucl Engn, University Pk, PA 16802 USA

[4] Uppsala Univ, Dept Phys, Condensed Matter Theory Grp, Uppsala, Sweden

来源：

CENTRAL EUROPEAN JOURNAL OF PHYSICS | 2010年 / 8卷 / 05期

基金：

瑞典研究理事会;

关键词：

soft oxide fuel cells; molecular dynamics; melting; zirconia; YTTRIA-STABILIZED ZIRCONIA; REACTIVE FORCE-FIELD; OXYGEN DIFFUSION; HIGH-PRESSURES; TRANSPORT; EQUATION; REAXFF; STATE;

D O I：

10.2478/s11534-009-0152-3

中图分类号：

O4 [物理学];

学科分类号：

0702 ;

摘要：

The melting point for the tetragonal and cubic phases of zirconia (ZrO(2)) was computed using Z-method microcanonical molecular dynamics simulations for two different interaction models: the empirical Lewis-Catlow potential versus the relatively new reactive force field (ReaxFF) model. While both models reproduce the stability of the cubic phase over the tetragonal phase at high temperatures, ReaxFF also gives approximately the correct melting point, around 2900 K, whereas the Lewis-Catlow estimate is above 6000 K.

引用

页码：789 / 797

页数：9

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