J. Mater. Sci. Technol. ›› 2008, Vol. 24 ›› Issue (02): 241-244.

• 论文 • 上一篇    下一篇

Elastic Properties of Potassium Halides under Pressure

LOUAIL   

  1. Department of physics Faculty of sciences University of Setif Algeria
  • 收稿日期:2007-05-16 修回日期:2007-09-24 出版日期:2008-03-28 发布日期:2009-10-10
  • 通讯作者: LOUAIL

Elastic Properties of Potassium Halides under Pressure

K.Haddadi, L.Louail, D.Maouche   

  1. Department of Physics, Faculty of Sciences, University of Setif, Algeria
  • Received:2007-05-16 Revised:2007-09-24 Online:2008-03-28 Published:2009-10-10
  • Contact: LOUAIL

Abstract: The moderate-pressure elastic properties of potassium halides KX (X=F, Cl, Br) was studied theoretically using the density functional theory (DFT) with normconserving pseudopotentials method. The phase transformation from the B1 phase (NaCl-type structure) to the denser B2 phase (CsCl-type structure) occurred at 7.7, 3.46 and 2.96 GPa for KF, KCl and KBr, respectively. The elastic stiffness coefficients and bulk modulus of these materials were calculated as function of hydrostatic pressure and compared with both the experimental and theoretical values.

Key words: Phase transitions, Elastic coefficients, Solid alkali halides