Oxygen vacancy diffusion in alumina: New atomistic simulation methods applied to an old problem

被引：36

作者：

Aschauer, U. ^{[1
]}

Bowen, P. ^{[1
]}

Parker, S. C. ^{[2
]}

机构：

[1] Ecole Polytech Fed Lausanne, Lab Technol Poudres, CH-1015 Lausanne, Switzerland

[2] Univ Bath, Dept Chem, Bath BA2 7AY, Avon, England

来源：

ACTA MATERIALIA | 2009年 / 57卷 / 16期

关键词：

Crystalline oxides; Bulk diffusion; Molecular dynamics simulations; Monte Carlo simulations; SINGLE-CRYSTAL AL2O3; SELF-DIFFUSION; SAPPHIRE ALPHA-AL2O3; ALPHA-ALUMINA; CORUNDUM; DYNAMICS; SURFACE; DISLOCATION; OXIDES; RUTILE;

D O I：

10.1016/j.actamat.2009.06.061

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

Understanding diffusion in alumina is a long-standing challenge in ceramic science. The present article applies a novel combination of metadynamics and kinetic Monte Carlo simulation approaches to the investigation of oxygen vacancy diffusion in alumina. Three classes of diffusive jumps with different activation energies were identified, the resulting diffusion coefficient being best fitted by an Arrhenius equation having a pre-exponential factor of 7.88 x 10(-2) m(2) s(-1) and an activation energy of 510.83 kJ mol(-1). This activation energy is very close to values for the most pure aluminas studied experimentally (activation energy 531 kJ mol(-1)). The good agreement indicates that the dominating atomic-scale diffusion mechanism in alumina is vacancy diffusion. (C) 2009 Acta Materialia Inc. Published by Elsevier Ltd. All rights reserved.

引用

页码：4765 / 4772

页数：8

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