COMPUTER-SIMULATION OF THIN-FILM HETEROEPITAXIAL CERAMIC INTERFACES USING A NEAR-COINCIDENCE-SITE LATTICE THEORY

被引：58

作者：

SAYLE, TXT

CATLOW, CRA

SAYLE, DC

PARKER, SC

HARDING, JH

机构：

[1] UNIV BATH, SCH CHEM, BATH BA2 7AY, AVON, ENGLAND

[2] AEA TECHNOL, DIDCOT OX11 0RA, OXON, ENGLAND

来源：

PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES | 1993年 / 68卷 / 03期

关键词：

D O I：

10.1080/01418619308213981

中图分类号：

T [工业技术];

学科分类号：

08 ;

摘要：

A near-coincidence-site lattice theory is employed in conjunction with atomistic simulation to elucidate the interfacial stability and detailed interfacial structural configurations for BaO on MgO and CeO2 on Al2O3. The stability of these interfaces was found to be strongly dependent not only on the mismatch and the misorientational angles of the two incommensurate lattice structures but also on the initial orientations of the ions and their relaxations at the interfaces.

引用

页码：565 / 573

页数：9

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