Thermodynamic behavior of a model covalent material described by the environment-dependent interatomic potential

P. Keblinski, M. Z. Bazant, R. K. Dash, M. M. Treacy

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Abstract

Using molecular-dynamics simulations we study the thermodynamic behavior of a single-component covalent material described by the recently proposed environment-dependent interatomic potential (EDIP). The parametrization of EDIP for silicon exhibits a range of unusual properties typically found in more complex materials, such as the existence of two structurally distinct disordered phases, a density increase upon melting of the low-temperature amorphous phase, and negative thermal-expansion coefficients for both the crystal (at high temperatures) and the amorphous phase (at all temperatures). Structural differences between the two disordered phases also lead to a first-order transition between them, which suggests the existence of a second critical point, as is believed to exist for amorphous forms of frozen water. For EDIP-Si, however, the unusual behavior is associated not only with the open nature of tetrahedral bonding but also with a competition between fourfold (covalent) and fivefold (metallic) coordination. The unusual behavior of the model and its unique ability to simulate the liquid/amorphous transition on molecular-dynamics time, scales make it a suitable prototype for fundamental studies of anomalous thermodynamics in disordered systems.

Original languageEnglish (US)
Article number064104
Pages (from-to)641041-6410414
Number of pages5769374
JournalPhysical Review B - Condensed Matter and Materials Physics
Volume66
Issue number6
DOIs
StatePublished - Aug 1 2002
Externally publishedYes

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ASJC Scopus subject areas

  • Electronic, Optical and Magnetic Materials
  • Condensed Matter Physics

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