C-type related order in the defective fluorites La2Ce2O7 and Nd2Ce2O7 studied by neutron scattering and ab initio MD simulations
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چکیده
منابع مشابه
C-type related order in the defective fluorites La2Ce2O7 and Nd2Ce2O7 studied by neutron scattering and ab initio MD simulations.
This work presents a structural investigation of La2-xNdxCe2O7 (x = 0.0, 0.5, 1.0, 1.5, 2.0) using X-ray powder diffraction and total scattering neutron powder diffraction, analysed using Rietveld and the reverse Monte Carlo method (RMC). Ab initio molecular dynamics (MD) modelling is also performed for further investigations of the local order. The main intensities in the neutron diffraction d...
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L. Fontana,1 Diep Q. Vinh,2 M. Santoro,1,4,* S. Scandolo,3 F. A. Gorelli,1,4 R. Bini,1,5 and M. Hanfland6 1LENS, European Laboratory for Non-linear Spectroscopy and INFM, Via N. Carrara 1, I-50019 Sesto Fiorentino, Firenze, Italy 2International School for Advanced Studies (SISSA), Via Beirut 2-4, 34014 Trieste, Italy 3The Abdus Salam International Centre for Theoretical Physics (ICTP) and INFM/...
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ژورنال
عنوان ژورنال: Physical Chemistry Chemical Physics
سال: 2016
ISSN: 1463-9076,1463-9084
DOI: 10.1039/c6cp04708d