Semi-ab initio interionic potential for gadolinia-doped ceria

被引：32

作者：

Cui, Zhiwei ^{[1
]}

Sun, Yi ^{[1
]}

Chen, Yunjun ^{[1
]}

Qu, Jianmin ^{[2
]}

机构：

[1] Harbin Inst Technol, Dept Astronaut Sci & Mech, Harbin 150001, Peoples R China

[2] Northwestern Univ, Dept Mech Engn, Evanston, IL 60208 USA

来源：

SOLID STATE IONICS | 2011年 / 187卷 / 01期

基金：

中国国家自然科学基金;

关键词：

Gadolinia-doped ceria; Lattice inversion; Quantum-chemical calculations; Molecular dynamics simulation; OXIDE FUEL-CELL; MOLECULAR-DYNAMICS; ELECTRICAL-PROPERTIES; SOLID ELECTROLYTES; LATTICE INVERSION; CEO2; SYSTEMS; CONDUCTIVITY; SIMULATION; MODULUS;

D O I：

10.1016/j.ssi.2011.02.008

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In the current work, a set of semi-ab initio interionic pair potentials in a concise functional form with parameters for gadolinia-doped ceria (GDC) systems is derived via the Chen-Mobius lattice inversion and ab initio quantum-chemical calculation. The quality of the proposed potentials is verified by molecular dynamics simulations of CeO(2) and A(2)O(3) (A = Ce and Gd) on their static properties, doped concentrations and temperature dependence of lattice constants, mean-square displacements, pair correlation functions and elastic constants. Simulation results are consistent with corresponding experimental data, showing that the new form is valid over a wide range of interionic separations and applicable for describing structural properties of ionic solids. (C) 2011 Elsevier B.V. All rights reserved.

引用

页码：8 / 18

页数：11

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