Pressure-induced phase transformation of BaS: An ab initio constant pressure study


Durandurdu M.

CHEMICAL PHYSICS, cilt.367, ss.80-82, 2010 (SCI İndekslerine Giren Dergi) identifier identifier

  • Yayın Türü: Makale / Tam Makale
  • Cilt numarası: 367
  • Basım Tarihi: 2010
  • Doi Numarası: 10.1016/j.chemphys.2009.10.025
  • Dergi Adı: CHEMICAL PHYSICS
  • Sayfa Sayıları: ss.80-82

Özet

We present an ab initio molecular dynamics study of pressure-induced structural phase transition in BaS. We successfully observe the NaCl-to-CsCl phase transformation through the simulations. We also determine the transformation mechanism of this simple phase transformation and compare it with the previously proposed mechanisms. (C) 2009 Elsevier B.V. All rights reserved.