First principles investigation of the intermediate range order in disordered materials: The case of SiSe

Massimo Celino, Carlo Massobrio

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Abstract

The structural properties of liquid SiSe2are studied by using first-principles molecular dynamics simulations. A comparative analysis involving liquid GeSe2is carried out by focusing on partial pair correlation functions and coordination numbers. Both systems are characterized by intermediate range order. However, chemical order is more enhanced in liquid SiSe2than in liquid GeSe2, leading to a larger percentage of AX4tetrahedra and a smaller number of homopolar bonds. © 2002 Elsevier Science B.V. All rights reserved.
Original languageEnglish
Pages (from-to)166 - 169
Number of pages4
JournalComputer Physics Communications
Volume147
Issue number1-2
DOIs
Publication statusPublished - 1 Aug 2002

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All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

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