Molecular dynamics simulations of La2O3 thin films on SiO2

被引：0

作者：

Mou Fang ^{[1
,2
,3
]}

Stephen P.Kelty ^{[4
]}

Xiangming He ^{[1
,2
,3
]}

机构：

[1] Institute of Nuclear and New Energy Technology,Tsinghua University

[2] State Key Laboratory of Automotive Safety and Energy,Tsinghua University

[3] Huadong Institute of Lithium Ion Battery

[4] Department of Chemistry and Biochemistry,Seton Hall University

来源：

Journal of Energy Chemistry | 2014年 / 03期

关键词：

molecular dynamics simulation; heteroepitaxia thin film; interface; lattice mismatch; equilibrium state;

D O I：

暂无

中图分类号：

TB383.2 [];

学科分类号：

070205 ; 080501 ; 1406 ;

摘要：

Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial LaOthin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to very large stress.For this reason the behavior of LaOthin films at SiOinterface becomes an important concern.Our result indicates that LaOcan uniformly wet SiOsurface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial LaOon SiOindicates that the lattice mismatch between SiOand LaOis sufficiently large to prevent the formation of even short-range orders in LaOfilm.

引用

页码：282 / 286

页数：5

共 4 条

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