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Sökning: WFRF:(Davis Sergio 1978 )

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2.
  • Belonoshko, Anatoly, et al. (författare)
  • Properties of the fcc Lennard-Jones crystal model at the limit of superheating
  • 2007
  • Ingår i: Physical Review B Condensed Matter. - 0163-1829 .- 1095-3795. ; 76:6, s. 064121-
  • Tidskriftsartikel (refereegranskat)abstract
    • The face-centered-cubic (fcc) Lennard-Jones (LJ) model can be considered as a representative model of a simple solid. We investigate the mechanism of melting at the limit of superheating in the fcc LJ solid by means of the procedure recently developed by us [Phys. Rev. B 73, 012201 (2006)]. Insight into the mechanism of melting was gained by studying diffusion and defects in the fcc LJ solid by means of molecular dynamics simulations. We found that the limit of superheating achieved by us is likely to be the highest so far. We also found that the size of the cluster which ignites the melting is very small (down to five to six atoms, depending on the size of the supercell) and closely correlates with the linear size of a supercell when the number of atoms varies between 500 and 13 500.
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3.
  • Davis, Sergio, 1978- (författare)
  • Atomistic Computer Simulations of the Melting Process and High Pressure Conditions
  • 2008
  • Licentiatavhandling (övrigt vetenskapligt/konstnärligt)abstract
    • The present work describes the use of atomistic computer simulations in the area of Condensed Matter Physics, and specifically its application to the study of two problems: the dynamics of the melting phase transition and the properties of materials at extreme high pressures and temperatures, problems which defy experimental measurements and purely analytical calculations. Both classical Molecular Dynamics (using semi–empirical interaction potentials) and first–principles (ab initio) Molecular Dynamics techniques has been applied in this study to the calculation of melting curves in a wide range of pressures for elements such as Xe and H2, the study of the elastic constants of Fe at the conditions of the Earth’s inner core, and the characterization of diffusion and defects formation in a generic Lennard–Jones crystal at the limit of superheating, including the role they play in the triggering of the melting process itself.
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