Monte Carlo Simulation of Liquid and Amorphous Metals: A Theoretical Study on Three Two-Body Potential Energy Models (bibtex)
by David Wachmann
Abstract:
Monte Carlo simulations were used comparing the abilities of three various two-body potential energy models in creating metallic clusters that would achieve liquid properties for: copper, gold, and silver at various fixed temperatures. The Erkoc potential demonstrated characteristic short-range ordering closest to real experimental results, followed by the Morse and Lennard-Jones models. This was found attributable to considerations from dimer and small micro clusters, in addition to crystalline properties when calculating the Erkoc potential parameters. A connection between well depth and initial temperatures required to simulate a liquid was found, with shallow wells more quickly matching real experimental results. Simulations of fast quenching liquid clusters to 20$^\circ$C maintained an absence of long range order, and a greater degree of short range order than in liquid experimental results due to a splitting of the second peak in pair distribution plots. Therefore fast quenched simulations were able to achieve characteristic properties of amorphous metals. The split second peaks were found in agreement with the Dense Random Packing of Hard Spheres theory within 0.2588% to 3.9562%, thereby demonstrating the ability to generate clusters with characteristic amorphous properties through the Monte Carlo simulation.
Reference:
David Wachmann, "Monte Carlo Simulation of Liquid and Amorphous Metals: A Theoretical Study on Three Two-Body Potential Energy Models", 2016.
Bibtex Entry:
@bachelorsthesis{2016DW,
  title={Monte Carlo Simulation of Liquid and Amorphous Metals: A Theoretical Study on Three Two-Body Potential Energy Models},
  author={David Wachmann},
  month={May},
  year={2016},
  abstract={Monte Carlo simulations were used comparing the abilities of three
various two-body potential energy models in creating metallic clusters that
would achieve liquid properties for: copper, gold, and silver at various fixed
temperatures. The Erkoc potential demonstrated characteristic short-range
ordering closest to real experimental results, followed by the Morse and
Lennard-Jones models. This was found attributable to considerations from dimer
and small micro clusters, in addition to crystalline properties when
calculating the Erkoc potential parameters.  A connection between well depth
and initial temperatures required to simulate a liquid was found, with shallow
wells more quickly matching real experimental results. Simulations of fast
quenching liquid clusters to 20$^\circ$C maintained an absence of long range
order, and a greater degree of short range order than in liquid experimental
results due to a splitting of the second peak in pair distribution plots.
Therefore fast quenched simulations were able to achieve characteristic
properties of amorphous metals. The split second peaks were found in agreement
with the Dense Random Packing of Hard Spheres theory within 0.2588\% to 3.9562\%,
thereby demonstrating the ability to generate clusters with characteristic
amorphous properties through the Monte Carlo simulation.},
  note={Supervised by S. Bose}
}
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