Structure of multi component glasses using diffraction techniques and reverse Monte Carlo modelling
- Department of Applied Physics, Chalmers University of Technology, S-412 96 Goeteborg (Sweden)
- Studsvik Neutron Research Laboratory, Uppsala University, S-611 82 Nykoeping (Sweden)
Structural properties of glasses in general, and complicated multi component glasses in particular, are difficult to extract directly from experimental results. This is partly because global structural investigations by diffraction techniques are only providing a one-dimensional average representation of the structure, usually without any information of partial pair correlations for a single experiment. Furthermore, many glasses are so chemically complicated that it has, so far, been difficult to develop interatomic model potentials between the particles that are accurate enough for reproducing the diffraction data using conventional simulation techniques such as molecular dynamics (MD) and Monte Carlo (MC) simulations. The reverse Monte Carlo (RMC) modelling method overcomes the problem of finding model potentials and instead it makes direct use of the available experimental data. In this way, the RMC method produces three dimensional structural models which are quantitatively consistent with the available data and the applied constraint, e.g. constraints of density, minimum atomic sizes and coordination numbers. As an illustrative example, we show how the RMC method has been used for structural modelling of the fast ion conducting glasses (AgI){sub 0.6}(Ag{sub 2}O-2B{sub 2}O{sub 3}){sub 0.4} and (AgI){sub 0.75}(Ag{sub 2}MoO{sub 4}){sub 0.25}. Some advantages and limitations of the method will also be discussed.
- OSTI ID:
- 21208186
- Journal Information:
- AIP Conference Proceedings, Vol. 479, Issue 1; Conference: Workshop on neutrons and numerical methods, Grenoble (France), 9-12 Dec 1998; Other Information: DOI: 10.1063/1.59472; (c) 1999 American Institute of Physics; Country of input: International Atomic Energy Agency (IAEA); ISSN 0094-243X
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
SUPERCONDUCTIVITY AND SUPERFLUIDITY
BORON OXIDES
COMPUTERIZED SIMULATION
CORRELATIONS
CRYSTAL STRUCTURE
DENSITY
GLASS
IONIC CONDUCTIVITY
MOLECULAR DYNAMICS METHOD
MOLYBDENUM OXIDES
MONTE CARLO METHOD
NEUTRON DIFFRACTION
POTENTIALS
SILVER IODIDES
SILVER OXIDES
STRUCTURAL MODELS