固体酸化物形燃料電池の電解質におけるカチオンの拡散経路の理論解析 [Published online J. Comput. Chem., Jpn.,, 14, 92-93, by J-STAGE]

[Published online Journal of Computer Chemistry, Japan14, 92-93, by J-STAGE]
<Title:> 固体酸化物形燃料電池の電解質におけるカチオンの拡散経路の理論解析
<Author(s):> 林　敬堂, 石元　孝佳, 古山　通久
<Corresponding author E-Mill:> koyama(at)ifrc.kyushu-u.ac.jp

<Abstract:> Cation diffusions at materials interfaces in solid oxide fuel cell (SOFC) potentially cause degradations of cell performance during long-term operation. We investigate the cation diffusion mechanism in yttria stabilized zirconia (YSZ), as a first step to clarify the cation diffusion mechanism at SOFC interface. Molecular dynamics simulation combined with the metadynamics method are used to simulate cation jumps in this study. Y³⁺ and Sr²⁺ migration mechanisms in YSZ are discussed on the basis of cation jumps observed by using the metadyanamics method.
<Keywords:> Molecular dynamics, Metadynamics, Cation diffusion
<URL:> https://www.jstage.jst.go.jp/article/jccj/14/3/14_2015-0043/_article/-char/ja/

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