Simulation Study of Strain-Related Morphology in YBa2Cu3−x(Al,Fe)xO7

1992 ◽  
Vol 291 ◽  
Author(s):  
Zhi-Xiong Cai ◽  
Yimei Zhu ◽  
David O. Welch
Keyword(s):  
Monte Carlo ◽  
Oxygen Concentration ◽  
Diffuse Scattering ◽  
Lattice Gas ◽  
Lattice Gas Model ◽  
Scattering Data ◽  
Concentration Wave ◽  
Scattering Intensity ◽  
Impurity Atoms ◽  
Diffuse Scattering Intensity

ABSTRACTA new simulation method which combines the merits of Monte Carlo simulation of a lattice gas model and the continuum elasticity theory is described. This method treats the elastic strain energy due to concentration fluctuation of interstitial as a perturbation of a lattice gas model Hamiltonian. We illustrate this method by calculating the diffuse scattering intensity of YBa2Cu3O7 systems doped with trivalent impurity atoms M such as Fe or Al. The oxygen concentration wave amplitudes cq were obtained from Monte Carlo simulations of an anisotropic lattice gas model which represents well the interaction between oxygen atoms in this system. These results are in turn used to calculate the diffuse X-ray scattering intensity caused by the displacement field using concentration wave/displacement wave approach. The results suggest that the small orthorhombic domains associated with the oxygen “cross-link” around impurity atoms M causes the diffuse scattering intensity to fall off with oxygen concentration wave vector q as 1/q2for small qand as 1/q4 for larger q.We also show that the size of such domain can be obtained from diffuse scattering data.

Surface topography problem and argon adsorption on crystalline faces: Monte-Carlo and lattice-gas model simulations

2005 ◽  
Vol 252 (3) ◽  
pp. 529-537 ◽  
Author(s):  
J.P. Prates Ramalho ◽  
Alexander B. Rabinovich ◽  
Denis V. Yeremich ◽  
Yuriy K. Tovbin
Keyword(s):  
Monte Carlo ◽  
Surface Topography ◽  
Lattice Gas ◽  
Lattice Gas Model ◽  
Model Simulations ◽  
Argon Adsorption

scholarly journals Monte Carlo analysis of neutron diffuse scattering data

2006 ◽  
Vol 385-386 ◽  
pp. 1352-1354 ◽  
Author(s):  
D.J. Goossens ◽  
A.P. Heerdegen ◽  
T.R. Welberry ◽  
M.J. Gutmann
Keyword(s):  
Monte Carlo ◽  
Diffuse Scattering ◽  
Monte Carlo Analysis ◽  
Scattering Data

scholarly journals rmc-discord: reverse Monte Carlo refinement of diffuse scattering and correlated disorder from single crystals

2021 ◽  
Vol 54 (6) ◽  
Author(s):  
Zachary J. Morgan ◽  
Haidong D. Zhou ◽  
Bryan C. Chakoumakos ◽  
Feng Ye
Keyword(s):  
Monte Carlo ◽  
Single Crystals ◽  
Diffuse Scattering ◽  
Electrostatic Interactions ◽  
Three Dimensional ◽  
Real Space ◽  
Scattering Data ◽  
Reverse Monte Carlo ◽  
Pair Correlations ◽  
Spin Pair

A user-friendly program has been developed to analyze diffuse scattering from single crystals with the reverse Monte Carlo method. The approach allows for refinement of correlated disorder from atomistic supercells with magnetic or structural (occupational and/or displacive) disorder. The program is written in Python and optimized for performance and efficiency. Refinements of two user cases obtained with legacy neutron-scattering data demonstrate the effectiveness of the approach and the developed program. It is shown with bixbyite, a naturally occurring magnetic mineral, that the calculated three-dimensional spin-pair correlations are resolved with finer real-space resolution compared with the pair distribution function calculated directly from the reciprocal-space pattern. With the triangular lattice Ba3Co2O6(CO3)0.7, refinements of occupational and displacive disorder are combined to extract the one-dimensional intra-chain correlations of carbonate molecules that move toward neighboring vacant sites to accommodate strain induced by electrostatic interactions. The program is packaged with a graphical user interface and extensible to serve the needs of single-crystal diffractometer instruments that collect diffuse-scattering data.

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