Molecular dynamics simulations of La2O3 thin films on SiO2

doi:10.1016/S2095-4956(14)60148-0

能源化学(英文) ›› 2014, Vol. 23 ›› Issue (3): 282-286.DOI: 10.1016/S2095-4956(14)60148-0

Molecular dynamics simulations of La₂O₃ thin films on SiO₂

Mou Fang^a,c,d, Stephen P. Kelty^b, Xiangming He^a,c,d

a. Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China;
b. Department of Chemistry and Biochemistry, Seton Hall University, South Orange, NJ 07079, USA;
c. State Key Laboratory of Automotive Safety and Energy, Tsinghua University, Beijing 100084, China;
d. Huadong Institute of Lithium Ion Battery, Zhangjiagang 215600, Jiangsu, China

收稿日期:2013-12-02 修回日期:2014-01-14 出版日期:2014-05-24 发布日期:2014-05-25
通讯作者: Xiangming He
基金资助:
This work is supported by the MOST (No. 2011CB935902, 2010DFA72760 and 2013CB934000).

Molecular dynamics simulations of La₂O₃ thin films on SiO₂

Mou Fang^a,c,d, Stephen P. Kelty^b, Xiangming He^a,c,d

a. Institute of Nuclear and New Energy Technology, Tsinghua University, Beijing 100084, China;
b. Department of Chemistry and Biochemistry, Seton Hall University, South Orange, NJ 07079, USA;
c. State Key Laboratory of Automotive Safety and Energy, Tsinghua University, Beijing 100084, China;
d. Huadong Institute of Lithium Ion Battery, Zhangjiagang 215600, Jiangsu, China

Received:2013-12-02 Revised:2014-01-14 Online:2014-05-24 Published:2014-05-25
Supported by:
This work is supported by the MOST (No. 2011CB935902, 2010DFA72760 and 2013CB934000).

摘要/Abstract

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 SiO₂ interface 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.

关键词: molecular dynamics simulation, heteroepitaxia thin film, interface, lattice mismatch, equilibrium state

Abstract: 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 SiO₂ interface 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.

Key words: molecular dynamics simulation, heteroepitaxia thin film, interface, lattice mismatch, equilibrium state

Mou Fang, Stephen P. Kelty, Xiangming He. Molecular dynamics simulations of La₂O₃ thin films on SiO₂[J]. 能源化学(英文), 2014, 23(3): 282-286.

Mou Fang, Stephen P. Kelty, Xiangming He. Molecular dynamics simulations of La₂O₃ thin films on SiO₂[J]. Journal of Energy Chemistry, 2014, 23(3): 282-286.

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Molecular dynamics simulations of La₂O₃ thin films on SiO₂

Molecular dynamics simulations of La₂O₃ thin films on SiO₂

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