Neutron total scattering and reverse Monte Carlo study of cation ordering in CaxSr(1-x)TiO(3)

作者：Hui Qun; Dove Martin T^*; Tucker Matthew G; Redfern Simon A T; Keen David A

来源：Journal of Physics: Condensed Matter , 2007, 19(33): 335214.

DOI：10.1088/0953-8984/19/33/335214

We use neutron total scattering measurements with reverse Monte Carlo analysis methods incorporating an atom-swapping algorithm to identify the short-range Ca/Sr cation ordering within the CaxSr1-x TiO3 solid solution (compositions x = 0.2, 0.5, 0.8). Our results show that nearest-neighbour pairs have a strong tendency for unlike Ca/Sr first-neighbour coordination in the chi = 0.2 and 0.5 cases. In the chi = 0.5 case the Ca/Sr ordering results in a structure with space group P2(1)nm. In contrast, there is much less short-range cation ordering in the x = 0.8 case.

• 出版日期2007-8-22