Ab initiolattice dynamics and thermal diffuse scattering in CaTiSiO5
نویسندگان
چکیده
منابع مشابه
Room temperature single-crystal diffuse scattering and ab initio lattice dynamics in CaTiSiO5.
Single-crystal diffuse scattering data have been collected at room temperature on synthetic titanite using both neutrons and high-energy x-rays. A simple ball-and-springs model reproduces the observed diffuse scattering well, confirming its origin to be primarily due to thermal motion of the atoms. Ab initio phonons are calculated using density-functional perturbation theory and are shown to re...
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ژورنال
عنوان ژورنال: Acta Crystallographica Section A Foundations of Crystallography
سال: 2011
ISSN: 0108-7673
DOI: 10.1107/s0108767311089513