Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure

• 作者: Mazin S. Othman
• 来源期刊: 现代物理(英文)
• 学科: 医学
• 关键词: PbSSe ELASTIC Properties PRESSURE
• 年，卷（期）: 2013,（2）
• 页码范围: 185-190
• 页数: 6页
• 分类号: R73

摘要

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.