scholarly journals C-type related order in the defective fluorites La2Ce2O7 and Nd2Ce2O7 studied by neutron scattering and ab initio MD simulations

2016 ◽  
Vol 18 (34) ◽  
pp. 24070-24080 ◽  
Author(s):  
Liv-Elisif Kalland ◽  
Stefan T. Norberg ◽  
Jakob Kyrklund ◽  
Stephen Hull ◽  
Sten G. Eriksson ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Powder Diffraction ◽  
Structural Investigation ◽  
Md Simulations ◽  
Neutron Powder Diffraction ◽  
Reverse Monte Carlo ◽  
X Ray ◽  
Ab Initio Md ◽  
Reverse Monte Carlo Method

We present a structural investigation of La2−xNdxCe2O7 using molecular dynamics, in addition to X-ray powder diffraction and total scattering neutron powder diffraction, analysed using Rietveld refinement and the reverse Monte Carlo method.

Reverse Monte Carlo modelling of neutron powder diffraction data

1999 ◽  
Vol 55 (5) ◽  
pp. 783-789 ◽  
Author(s):  
A. Mellergård ◽  
R. L. McGreevy
Keyword(s):  
Monte Carlo ◽  
Powder Diffraction ◽  
Direct Calculation ◽  
Neutron Powder Diffraction ◽  
Reverse Monte Carlo ◽  
Powder Diffraction Data ◽  
Crystalline Materials ◽  
Neutron Powder Diffraction Data ◽  
Magnetic Disorder ◽  
Initial Results

A new reverse Monte Carlo (RMC) method for modelling both lattice and magnetic disorder in powder crystalline materials by direct calculation of the structure factor has been developed. The method, the program and the basic theory are described in some detail. Initial results from modelling the lattice and magnetic structure of MnO around the Néel temperature are also presented.

Temperature-dependent EXAFS study of the local structure and lattice dynamics in cubic Y2O3

2016 ◽  
Vol 23 (2) ◽  
pp. 510-518 ◽  
Author(s):  
Inga Jonane ◽  
Karlis Lazdins ◽  
Janis Timoshenko ◽  
Alexei Kuzmin ◽  
Juris Purans ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Temperature Dependence ◽  
Local Structure ◽  
Lattice Dynamics ◽  
Reverse Monte Carlo ◽  
Temperature Dependent ◽  
X Ray ◽  
Exafs Study ◽  
X Ray Absorption ◽  
Reverse Monte Carlo Method

The local structure and lattice dynamics in cubic Y2O3were studied at the YK-edge by X-ray absorption spectroscopy in the temperature range from 300 to 1273 K. The temperature dependence of the extended X-ray absorption fine structure was successfully interpreted using classical molecular dynamics and a novel reverse Monte Carlo method, coupled with the evolutionary algorithm. The obtained results allowed the temperature dependence of the yttria atomic structure to be followed up to ∼6 Å and to validate two force-field models.

Atomic Motion in Amorphous Ni81B19 Studied by Reverse Monte Carlo and Molecular Dynamics Simulation

1993 ◽  
Vol 321 ◽  
Author(s):  
Barend J. Thijsse ◽  
Leon Van Ee ◽  
Jilt Sietsma
Keyword(s):  
Molecular Dynamics ◽  
Monte Carlo ◽  
Glass Transition ◽  
Molecular Dynamics Simulation ◽  
Monte Carlo Method ◽  
Dynamics Simulation ◽  
Atomic Motion ◽  
Reverse Monte Carlo ◽  
Dynamics Simulations ◽  
Reverse Monte Carlo Method

ABSTRACTMolecular dynamics simulations of glassy Ni81B19, starting with a configuration obtained by the Reverse Monte Carlo Method, indicate a calorimetrie glass transition at 960 K and point to a significant change in the atomic dynamics between 960 and 1200 K. Above this range, normal liquid-like behavior is found; at lower temperatures, we find a residual diffusivity and cooperative atomic Motion. Atomic jumps are processes smeared out in time and space over continuous rather than discrete scales.

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