Molecular dynamics simulations of yttria-stabilized zirconia

被引:95
作者
Brinkman, HW [1 ]
Briels, WJ [1 ]
Verweij, H [1 ]
机构
[1] UNIV TWENTE,FAC CHEM TECHNOL,DEPT CHEM PHYS,7500 AE ENSCHEDE,NETHERLANDS
关键词
D O I
10.1016/S0009-2614(95)01231-1
中图分类号
O64 [物理化学(理论化学)、化学物理学];
学科分类号
070304 ; 081704 ;
摘要
Oxygen diffusion in the oxygen ionic conductor yttria-stabilized zirconia is investigated by means of the molecular dynamics simulation technique. Oxygen ions migrate by means of a discrete hopping process, mainly between neighbouring tetrahedral sites. Diffusion appears to occur in a short time and a long time regime. Only when the oxygen ions have moved over distances much larger than the characteristic distances of the underlying crystal structure, a linear relation is found between the mean square displacement and time. The oxygen tracer diffusion coefficient, obtained from this long time regime, is 1.85 x 10(-6) and 3.23 x 10(-6) cm(2)/s at 1759 and 2057 K, respectively. The ionic conductivity, calculated from the tracer diffusion coefficient, agrees well with experimental values.
引用
收藏
页码:386 / 390
页数:5
相关论文
共 10 条
[1]   MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].
BERENDSEN, HJC ;
POSTMA, JPM ;
VANGUNSTEREN, WF ;
DINOLA, A ;
HAAK, JR .
JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690
[2]  
BRINKMAN E, 1994, THESIS U TWENTE ENSC, P191
[3]   A COMPUTER-SIMULATION STUDY OF THE DEFECT STRUCTURE OF CALCIA-STABILIZED ZIRCONIA [J].
DWIVEDI, A ;
CORMACK, AN .
PHILOSOPHICAL MAGAZINE A-PHYSICS OF CONDENSED MATTER STRUCTURE DEFECTS AND MECHANICAL PROPERTIES, 1990, 61 (01) :1-22
[4]  
Hohnke D. K., 1979, Fast ion transport in solids. Electrodes and electrolytes, P669
[5]   POTENTIAL MODELS FOR IONIC OXIDES [J].
LEWIS, GV ;
CATLOW, CRA .
JOURNAL OF PHYSICS C-SOLID STATE PHYSICS, 1985, 18 (06) :1149-1161
[6]   THE HAVEN RATIO IN FAST IONIC CONDUCTORS [J].
MURCH, GE .
SOLID STATE IONICS, 1982, 7 (03) :177-198
[7]   INTERIONIC POTENTIALS IN ALKALI-HALIDES AND THEIR USE IN SIMULATIONS OF MOLTEN-SALTS [J].
SANGSTER, MJL ;
DIXON, M .
ADVANCES IN PHYSICS, 1976, 25 (03) :247-342
[8]   MOLECULAR-DYNAMICS STUDIES OF YTTRIA STABILIZED ZIRCONIA .1. STRUCTURE AND OXYGEN DIFFUSION [J].
SHIMOJO, F ;
OKABE, T ;
TACHIBANA, F ;
KOBAYASHI, M ;
OKAZAKI, H .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1992, 61 (08) :2848-2857
[9]   MOLECULAR-DYNAMICS STUDIES OF YTTRIA STABILIZED ZIRCONIA .2. MICROSCOPIC MECHANISM OF OXYGEN DIFFUSION [J].
SHIMOJO, F ;
OKAZAKI, H .
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN, 1992, 61 (11) :4106-4118
[10]  
Van Gunsteren W. F., 1987, GRONINGEN MOL SIMULA