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Solid-phase structures of the dzugutov pair potential.

J Roth1, A R Denton

  • 1Institut für Theoretische und Angewandte Physik, Universität Stuttgart, Stuttgart, Germany.

Physical Review. E, Statistical Physics, Plasmas, Fluids, and Related Interdisciplinary Topics
|November 23, 2000
PubMed
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Computer simulations show that a dodecagonal quasicrystal is not the most stable solid phase for the Dzugutov potential. Instead, body-centered cubic and face-centered cubic crystals are more stable under varying pressures.

Area of Science:

  • Condensed Matter Physics
  • Materials Science
  • Computational Chemistry

Background:

  • Previous simulations suggested dodecagonal quasicrystals form in systems with the Dzugutov potential.
  • Understanding the thermodynamic stability of different solid phases is crucial for materials design.

Purpose of the Study:

  • To perform a detailed analysis of the relative stabilities of solid-phase structures for the Dzugutov potential.
  • To investigate the conditions under which different crystalline and quasicrystalline phases form.

Main Methods:

  • Employed molecular dynamics simulations.
  • Utilized thermodynamic perturbation theory for stability analysis.

Main Results:

  • Identified the body-centered cubic (bcc) crystal as the most stable structure at low pressures.

Related Experiment Videos

  • Determined that the face-centered cubic (fcc) crystal becomes more stable at higher pressures.
  • Found that dodecagonal quasicrystals and sigma-phase crystals are metastable, competing with the bcc phase.

    • Conclusions:

    • The Dzugutov potential favors bcc and fcc crystalline structures over quasicrystalline phases under typical simulation conditions.
    • The previously reported formation of dodecagonal quasicrystals may represent a metastable state or require specific conditions not explored here.