Pressure-induced structural phase transition of paracrystalline silicon

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Durandurdu M., DRABOLD D.

PHYSICAL REVIEW B, cilt.66, sa.20, 2002 (SCI-Expanded) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 66 Sayı: 20
  • Basım Tarihi: 2002
  • Doi Numarası: 10.1103/physrevb.66.205204
  • Dergi Adı: PHYSICAL REVIEW B
  • Derginin Tarandığı İndeksler: Science Citation Index Expanded (SCI-EXPANDED), Scopus
  • Abdullah Gül Üniversitesi Adresli: Hayır

Özet

We report on the pressure-induced phase transition in a model of paracrystalline silicon (amorphous silicon with a crystalline grain) using an ab initio constant pressure simulation technique. The paracrystalline model transforms into a high-density amorphous phase at 16 GPa with a discontinuous volume change of similar to24%. The transformation of the crystalline grain begins at the boundary and proceeds into the core. We also study the pressure-induced crystallization of the network using the Gibbs free-energy calculation and find a transition from the paracrystalline silicon to beta-Sn at 3-4 GPa. The electronic nature of the pressure-induced semiconductor-metal transition is discussed.