Extension of the invariant environment refinement technique + reverse Monte Carlo method of structural modelling for interpreting experimental structure factors: The cases of amorphous silicon, phosphorus, and liquid argon

2011 ◽  
Vol 135 (8) ◽  
pp. 084111 ◽  
Author(s):  
Orsolya Gereben ◽  
László Pusztai
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Amorphous Silicon ◽  
Liquid Argon ◽  
Reverse Monte Carlo ◽  
Structural Modelling ◽  
Structure Factors ◽  
Experimental Structure ◽  
Reverse Monte Carlo Method

STRUCTURAL PROPERTIES OF AMORPHOUS SILICON MODELS GENERATED WITH REVERSE MONTE-CARLO METHOD

2006 ◽  
Vol 20 (07) ◽  
pp. 779-790
Author(s):  
RANBER SINGH ◽  
PER ZETTERSTRÖM ◽  
INDER MOHAN ◽  
P. K. AHLUWALIA
Keyword(s):  
Monte Carlo ◽  
Amorphous Silicon ◽  
Structural Properties ◽  
Bond Angle ◽  
Distribution Functions ◽  
Reverse Monte Carlo ◽  
Structure Factors ◽  
Dynamics Simulations ◽  
Reverse Monte Carlo Method ◽  
Good Agreement

The structural properties of amorphous silicon models generated with Reverse Monte-Carlo Modeling techniques are presented. The structure factors and radial distribution functions of the generated models closely resemble with the experimental data, but show some dependence on the sample size. However, the coordination defects show no direct correlation with the size of the sample. There exists no peak at 60° in the Si–i–Si bond angle distributions in these samples. The Si–Si–Si bond angle distributions in these samples are quite in good agreement with the Monte-Carlo and Molecular Dynamics simulations data.

Molecular Modeling of Porous Carbons Using the Hybrid Reverse Monte Carlo Method

Langmuir ◽  
2006 ◽  
Vol 22 (24) ◽  
pp. 9942-9948 ◽  
Author(s):  
Surendra K. Jain ◽  
Roland J.-M. Pellenq ◽  
Jorge P. Pikunic ◽  
Keith E. Gubbins
Keyword(s):  
Monte Carlo ◽  
Molecular Modeling ◽  
Monte Carlo Method ◽  
Reverse Monte Carlo ◽  
Porous Carbons ◽  
Reverse Monte Carlo Method

Structural Modeling of Porous Carbons:  Constrained Reverse Monte Carlo Method

Langmuir ◽  
2003 ◽  
Vol 19 (20) ◽  
pp. 8565-8582 ◽  
Author(s):  
Jorge Pikunic ◽  
Christian Clinard ◽  
Nathalie Cohaut ◽  
Keith E. Gubbins ◽  
Jean-Michel Guet ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Structural Modeling ◽  
Reverse Monte Carlo ◽  
Porous Carbons ◽  
Reverse Monte Carlo Method

Some remarks on the reverse Monte Carlo method

1993 ◽  
Vol 191 (3-4) ◽  
pp. 217-219 ◽  
Author(s):  
W. van der Lugt ◽  
M. Winnink
Keyword(s):  
Monte Carlo ◽  
Monte Carlo Method ◽  
Reverse Monte Carlo ◽  
Reverse Monte Carlo Method
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