Structural and thermoelastic properties of crystalline and amorphous phases by tight-binding molecular dynamics

M. Iannuzzi, Leo Miglio, M. Celino

Research output: Contribution to journalArticle

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Abstract

We have characterized by total-energy calculations and molecular-dynamics simulations the two crystalline phases (C54 and C49) of (Formula presented) in a wide range of temperatures. We have also produced and analyzed the amorphous and the liquid phases. Structural and thermoelastic properties are calculated and reported for all the phases. The molecular-dynamics simulations are based on an original set of parameters for the interatomic potential in the framework of the tight-binding approach. The intrinsic difference between the C54 and C49 phases is addressed and discussed by looking at the structural and the electronic properties. © 2000 The American Physical Society.
Original languageEnglish
Pages (from-to)14405 - 14413
Number of pages9
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume61
Issue number21
DOIs
Publication statusPublished - 2000

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All Science Journal Classification (ASJC) codes

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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