First-Principles Parameter Estimation for Dynamic Monte Carlo of a Lattice-Gas Model

2002 ◽  
pp. 40-44
Author(s):  
S. J. Mitchell ◽  
S. Wang ◽  
P. A. Rikvold ◽  
G. Brown
Keyword(s):  
Monte Carlo ◽  
Parameter Estimation ◽  
First Principles ◽  
Lattice Gas ◽  
Lattice Gas Model ◽  
Dynamic Monte Carlo

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

The adsorption of a mixture of particles with non-additive interactions: a Monte Carlo study

2015 ◽  
Vol 17 (5) ◽  
pp. 3050-3058 ◽  
Author(s):  
O. A. Pinto ◽  
P. M. Pasinetti ◽  
A. J. Ramirez-Pastor ◽  
F. D. Nieto
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Simulations ◽  
Binary Mixtures ◽  
Lattice Gas ◽  
Monte Carlo Study ◽  
Lattice Gas Model ◽  
Grand Canonical Monte Carlo ◽  
Lateral Interactions ◽  
Additive Interactions ◽  
Grand Canonical

The adsorption of binary mixtures with non-additive lateral interactions has been studied through grand canonical Monte Carlo simulations in the framework of the lattice-gas model.

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.

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