Stable positions and probable migration paths of a proton in Y-doped SrCeO3: An ab initio molecular-dynamics simulation
Stable positions and probable migration paths of a proton in Y-doped SrCeO3: An ab initio molecular-dynamics simulation
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Y 掺杂 SrCeO3 中质子的稳定位置和可能的迁移路径：从头算分子动力学模拟
DOI：
10.1143/jpsj.67.2008
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发表时间：
1998
影响因子：
1.7
通讯作者：
H. Okazaki
中科院分区：
文献类型：
--
作者：
F. Shimojo;K. Hoshino;H. Okazaki
用从头算分子动力学方法研究了质子导体Y掺杂SrCeO3中质子的扩散.详细研究了质子的可能迁移路径及其动力学过程。讨论了质子扩散的微观机制，并与Sc掺杂的SrTiO3进行了比较。
The proton diffusion in protonic conductor Y-doped SrCeO 3 is studied by an ab initio molecular-dynamics simulation. The probable migration paths of a proton and its dynamic process are investigated in detail. The microscopic mechanism of the proton diffusion is discussed in comparison with that in Sc-doped SrTiO 3 .