First order structural phase transition in strontium chalcogenides at high pressure

作者：Srivastava A K^*; Mundari Noor Danish Ahrar

来源：Computational Materials Science, 2013, 67: 384-389.

DOI：10.1016/j.commatsci.2012.09.014

• Phase transition
• Strontium chalcogenides
• Elastic properties

Two body potential model, which consists of long-range Coulombic interactions, van der Waals (vdW) interaction, and short-range overlap repulsive interaction effective up to second neighbour ions, has been used to explorer the structural and elastic properties of SrX (X = O, S, Se and Te). The van der Waals coefficients, different hardness and range parameters for both the phases have been incorporated to achieve most accurate results. It is found that there is a good agreement between calculated results and available experimental results on phase transition pressure and volume collapse.

• 出版日期2013-2