Pair Distribution Functions and Reverse Monte Carlo modelling of disordered metal hydrides

2008 ◽  
Vol 223 (10) ◽  
Author(s):  
Magnus H. Sorby
Keyword(s):  
Monte Carlo ◽  
Metal Hydrides ◽  
Distribution Functions ◽  
Reverse Monte Carlo ◽  
Pair Distribution Functions

Mechanical behavior of a Zr-based bulk metallic glass and its composite at cryogenic temperatures

2007 ◽  
Vol 22 (2) ◽  
pp. 445-452 ◽  
Author(s):  
Cang Fan ◽  
Y.F. Gao ◽  
H.Q. Li ◽  
H. Choo ◽  
P.K. Liaw ◽  
...  
Keyword(s):  
Monte Carlo ◽  
Mechanical Behavior ◽  
Free Volume ◽  
Metallic Glasses ◽  
Structural Model ◽  
Shear Bands ◽  
Bulk Metallic Glasses ◽  
Distribution Functions ◽  
Reverse Monte Carlo ◽  
Pair Distribution Functions

The mechanical behavior of Zr-Cu-Al bulk metallic glasses (BMGs) and in situ Ta-particle-containing composites (BMGCs) was investigated at 77 K. Their strengths increased significantly whereas the plastic strains remained at comparable levels, when compared to that at 298 K. The interaction between shear bands and particles shows that shear extension in particles has limited penetration, and shear bands build up around particles. Pair distribution functions (PDFs), which carried out at cryogenic and ambient temperatures on the as-cast Zr-Cu-Al bulk metallic glasses, were studied, and simulations with reverse Monte Carlo (RMC) were performed by combining icosahedral and cubic structures as the initial structures. Based on the studies of the pair distribution functions and the Reverse Monte Carlo simulations, the concept of free volume was defined—spaces between clusters with longer bond lengths of atom pairs; the structural model of BMGs was proposed—the strongly bonded clusters correlated with each other and separated by free volume. An attempt has been made to connect the relationship between amorphous structures and their mechanical properties.

A Computer Modelling Study of the Structure of a-C:H

1992 ◽  
Vol 270 ◽  
Author(s):  
D.W. Huxley ◽  
R.J. Newport ◽  
A.N. North ◽  
J.K. Walters
Keyword(s):  
Exploratory Study ◽  
Model Building ◽  
Computer Modelling ◽  
Bond Angle ◽  
Distribution Functions ◽  
Model Structure ◽  
Reverse Monte Carlo ◽  
X Ray ◽  
Pair Distribution Functions ◽  
Carbon Network

ABSTRACTNeutron diffraction data has been used as input to a computer-modelling algorithm based on the “Reverse Monte Carlo” technique. Using this method the positions of ∼ 5000 “atoms” in a box, with full periodicity, are altered until the associated model structure factor agrees with the analogous experimental curve to within errors. It is then possible to estimate the partial pair distribution functions (i.e. those associated with C-C, C-H and H-H correlations), bond angle distributions, coordination number distributions, etc. Whilst X-ray data is well-conditioned for the study of the carbon-carbon network, neutrons are sensitive to the interference terms involving hydrogen. We present an exploratory study of the effectiveness of the RMC method in this context, and suggest viable options for the future use of the method in model building.

scholarly journals Solvation structure of the Chloride Lithium-ion pair at the supercooled state from Hybrid Reverse Monte Carlo simulation combined to neutron scattering

2020 ◽  
Vol 66 (3 May-Jun) ◽  
pp. 258
Author(s):  
M. Habchi ◽  
S. M. Mesli ◽  
M. Ziane ◽  
M. Kotbi
Keyword(s):  
Monte Carlo ◽  
Neutron Scattering ◽  
Hydration Shell ◽  
Lithium Ion ◽  
Supercooled Liquid ◽  
Distribution Functions ◽  
Scattering Data ◽  
Reverse Monte Carlo ◽  
Pair Correlations ◽  
Reverse Monte Carlo Simulation

A detailed analysis of the hydration shells of the 9.26 molal LiCl aqueous solution at the intermediate metastable thermodynamic state between the liquid (300 k) and the glass (120 k). The structural modelling of the LiCl6H2O at the supercooled-liquid state is conducted employing the Hybrid Reverse Monte Carlo (HRMC) simulation in combination with the neutron scattering data. The obtained pair distribution functions and the running coordination number are used as interpretive tools to examine the repartition of the water molecules around ions of lithium and chloride. HRMC represents a powerful tool to get provide detailed information on the hydration shell structures through the obtained pair correlations.

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