Molecular dynamics simulations of La_2O_3 thin films on SiO_2

作     者：Mou Fang Stephen P.Kelty Xiangming He 

作者机构：Institute of Nuclear and New Energy TechnologyTsinghua University State Key Laboratory of Automotive Safety and EnergyTsinghua University Huadong Institute of Lithium Ion Battery Department of Chemistry and BiochemistrySeton Hall University 

出 版 物：《Journal of Energy Chemistry》 (能源化学（英文版）)

年 卷 期：2014年第23卷第3期

页      面：282-286页

核心收录：

学科分类：0820[工学-石油与天然气工程] 0808[工学-电气工程] 07[理学] 070205[理学-凝聚态物理] 0817[工学-化学工程与技术] 0807[工学-动力工程及工程热物理] 0827[工学-核科学与技术] 0703[理学-化学] 0702[理学-物理学] 

基　　金：supported by the MOST(No.2011CB935902 2010DFA72760 and 2013CB934000) 

主　　题：molecular dynamics simulation heteroepitaxia thin film interface lattice mismatch equilibrium state 

摘      要：Classical molecular dynamics is used to investigate the equilibrium state of the surface region and interface of heteroepitaxial La2O3 thin films.Due to the lattice mismatch,heteroepitaxial thin films are subject to very large stress.For this reason the behavior of La2O3 thin films at SiO2interface becomes an important concern.Our result indicates that La2O3 can uniformly wet SiO2 surface.The properties of the simulated films are analyzed and the lack of any discernible crystalline phase in epitaxial La2O3 on SiO2 indicates that the lattice mismatch between SiO2 and La2O3 is sufficiently large to prevent the formation of even short-range orders in La2O3 film.