Comparison of 9 classical interaction potentials of liquid water: Simultaneous Reverse Monte Carlo modeling of X-ray and neutron diffraction results and partial radial distribution functions from computer simulations

2017 ◽  
Vol 228 ◽  
pp. 19-24 ◽  
Author(s):  
Zsuzsanna Steinczinger ◽  
Pál Jóvári ◽  
László Pusztai
Keyword(s):  
Monte Carlo ◽  
Neutron Diffraction ◽  
Computer Simulations ◽  
Radial Distribution ◽  
Liquid Water ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Reverse Monte Carlo ◽  
Monte Carlo Modeling ◽  
X Ray

Model Calculation for the Fe80B20 Alloy Glass

1982 ◽  
Vol 37 (6) ◽  
pp. 611-612 ◽  
Author(s):  
T. Fujiwara ◽  
H. S. Chen ◽  
Y. Waseda
Keyword(s):  
Neutron Diffraction ◽  
Model Calculation ◽  
Radial Distribution ◽  
Short Distance ◽  
Random Packing ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
X Ray Diffraction ◽  
X Ray ◽  
Model Structures

Abstract Three partial radial distribution functions [RDF’s] are calculated by means of relaxed dense-random packing models for a Fe80B20 glass. The model structures reproduce fairly well recently reported experimental partial RDF's derived from x-ray diffraction and neutron diffraction using isotopic substitutional methods. Most significantly, both the model calculated by means of relaxed dense-random packing models GBB (r), the appearance of a subpeak on the short distance side of the first peak.

Modelling of Partial and Total Radial Distribution Functions of Amorphous Ni2B Using Reverse Monte Carlo Simulation

1991 ◽  
Vol 46 (1-2) ◽  
pp. 69-72 ◽  
Author(s):  
Läszlö Pusztai
Keyword(s):  
Monte Carlo Simulation ◽  
Monte Carlo ◽  
Radial Distribution ◽  
Metallic Glasses ◽  
Distribution Functions ◽  
Radial Distribution Functions ◽  
Reverse Monte Carlo ◽  
Reverse Monte Carlo Simulation ◽  
Novel Method ◽  
Initial Results

AbstractThe use of Reverse Monte Carlo simulation, a novel method of structural modelling, looks very promising for the case of metallic glasses. In this paper initial results are shown for glassy Ni2B, using experimental radial distribution functions as input information.

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