Article citationsMore>>

M. D. Segall, P. J. D. Lindan, M. J. Probert, C. J. Pickard and P. J. Hasnip, “First-Principles Simulation: Ideas, Illustrations and the CASTEP Code,” Journal of Physics: Condensed Matter, Vol. 14, No. 11, 2002, p. 2717. doi:10.1088/0953-8984/14/11/301

has been cited by the following article:

• TITLE: Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure

  AUTHORS: Mazin S. Othman

  KEYWORDS: PbSSe; Elastic Properties; Pressure

  JOURNAL NAME: Journal of Modern Physics, Vol.4 No.2, February 6, 2013

  ABSTRACT: The elastic properties of lead sulfur selenium are studied using first-principles calculations. The geometry optimized structural parameters for PbS0.5Se0.5 under different pressures are listed. The lattice parameter increase with increasing pressure, but enthalpy is constant. However, parameter B and Y decrease and parameter S increase with increasing pressure. The elastic constants satisfy the traditional mechanical stability conditions for these ternary mixed crystals. The elastic modulus as two functions of pressure from 0 - 10 GPa are obtained. The calculated elastic constants Cij decrease but with different rates under increasing pressure.