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Neutron total scattering and reverse Monte Carlo study of cation ordering in Ca(x)Sr(1-x)TiO(3)
Qun Hui1, Martin T Dove, Matthew G Tucker
1Department of Earth Sciences, University of Cambridge, Downing Street, Cambridge CB2 3EQ, UK.
Abstract:
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 Ca(x)Sr(1-x)TiO(3) 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 x = 0.2 and 0.5 cases. In the x = 0.5 case the Ca/Sr ordering results in a structure with space group P 2(1)nm. In contrast, there is much less short-range cation ordering in the x = 0.8 case.
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