Atomistic study of segregation and diffusion of yttrium and calcium cations near electrolyte surfaces in solid oxide fuel cells
Atomistic study of segregation and diffusion of yttrium and calcium cations near electrolyte surfaces in solid oxide fuel cells
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固体氧化物燃料电池电解质表面附近钇和钙阳离子偏析和扩散的原子研究
DOI：
10.1016/j.jeurceramsoc.2015.04.015
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发表时间：
2015-10
影响因子：
5.7
通讯作者：
Hara Shotaro
中科院分区：
文献类型：
--
作者：
Sun Yu;Hara Shotaro
利用原子模拟研究了钇（Y）和钙（Ca）阳离子掺杂剂在氧化锆（111）表面附近的偏析行为。结果表明，当表面附近的阳离子和氧空位的密度相对较高时，可以实现两种物种的表面偏析。比较Y和Ca，估计Ca表面的局部平衡浓度低于Y;然而，Ca比Y更容易从本体扩散到表面。在Y-或Ca-丰富的表面的面内阳离子和氧扩散的分析表明，阳离子扩散率的增强与表面处的Ca-浓度，而氧扩散率被抑制。这一趋势比富Y表面的趋势更显著，表明Ca偏析对固体氧化物燃料电池中电解质性能的负面影响比Y偏析更大。
Segregation behaviors of yttrium (Y) and calcium (Ca) cation dopant species near zirconia (1 1 1) surfaces have been investigated utilizing atomistic simulations. The results reveal that surface segregation of both species can be achieved when the density of cation and oxygen vacancies near the surface is relatively high compared to the bulk. Comparing Y with Ca, the local equilibrium concentration at the surface of Ca is estimated to be lower than that of Y; however, Ca is kinetically much easier to diffuse from bulk to the surface than Y. The analysis of in-plane cation and oxygen diffusion at Y- or Ca-rich surfaces shows that the cation diffusivity is enhanced with increasing Ca-concentration at the surface, whereas oxygen diffusivity is inhibited. This tendency is more remarkable than that of the Y-rich surface, suggesting that Ca segregation has a greater negative impact than Y segregation on electrolyte performance in solid oxide fuel cells.
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影响因子：
3.7
作者：
T. Oyama;M. Yoshiya;H. Matsubara;K. Matsunaga
通讯作者：
T. Oyama;M. Yoshiya;H. Matsubara;K. Matsunaga
影响因子：
3.2
作者：
R. Devanathan;W. J. Weber;S. Singhal;J. Gale
通讯作者：
R. Devanathan;W. J. Weber;S. Singhal;J. Gale
钇稳定氧化锆（111）表面的钇偏析和表面相
影响因子：
1.9
作者：
Xiao-Gang;Wang
通讯作者：
Wang
影响因子：
3.2
作者：
A. Hughes;S. Badwal
通讯作者：
A. Hughes;S. Badwal
影响因子：
5.7
作者：
Ivers-Tiffée, E;Weber, A;Herbstritt, D
通讯作者：
Herbstritt, D