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

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

Research output: Contribution to journalArticle

42 Citations (Scopus)

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
StatePublished - Aug 1 2002
Externally publishedYes

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Thermodynamics
thermodynamics
molecular dynamics
Molecular dynamics
thermal expansion
critical point
Silicon
prototypes
melting
Temperature
Melting
silicon
coefficients
liquids
water
Crystals
crystals
Water
Computer simulation
Liquids

ASJC Scopus subject areas

  • Condensed Matter Physics

Cite this

Thermodynamic behavior of a model covalent material described by the environment-dependent interatomic potential. / Keblinski, P.; Bazant, M. Z.; Dash, R. K.; Treacy, Michael.

In: Physical Review B - Condensed Matter and Materials Physics, Vol. 66, No. 6, 064104, 01.08.2002, p. 641041-6410414.

Research output: Contribution to journalArticle

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