Molecular Dynamics Simulation of the Structure and Ion Transport in the Ce1 – xGdxO2 – δ|YSZ Heterosystem
- 作者: Galin M.1, Ivanov-Schitz A.2, Mazo G.3
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隶属关系:
- Institute of Problems of Chemical Physics
- Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,”
- Moscow State University
- 期: 卷 63, 编号 1 (2018)
- 页面: 104-110
- 栏目: Physical Properties of Crystals
- URL: https://journals.rcsi.science/1063-7745/article/view/192214
- DOI: https://doi.org/10.1134/S1063774518010078
- ID: 192214
如何引用文章
详细
Molecular dynamics simulation has been used to develop a realistic atomistic model of two-layer Ce1 – xGdxO2 – δ|YSZ heterosystem. It is shown that Ce1 – xGdxO2 – δ and YSZ layers (about 15 and 16 Å thick, respectively) retain their crystal structure on the whole. The main structural distortions are found to occur near the Ce1 – xGdxO2 – δ|YSZ geometric interface, within a narrow interfacial region of few angstroms thick. Both the generalized diffusion characteristics of the system as a whole and the oxygen diffusion coefficients in the layers are calculated, and the diffusion activation energies are determined.
作者简介
M. Galin
Institute of Problems of Chemical Physics
Email: alexey.k.ivanov@gmail.com
俄罗斯联邦, Chernogolovka, Moscow oblast, 142432
A. Ivanov-Schitz
Shubnikov Institute of Crystallography, Federal Scientific Research Centre “Crystallography and Photonics,”
编辑信件的主要联系方式.
Email: alexey.k.ivanov@gmail.com
俄罗斯联邦, Moscow, 119333
G. Mazo
Moscow State University
Email: alexey.k.ivanov@gmail.com
俄罗斯联邦, Moscow