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Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure
Department of General Science, Faculty of Education, Soran University, Soran-Erbil, Iraq
- 1 Department of General Science, Faculty of Education, Soran University, Soran-Erbil, Iraq
Journal of Modern Physics·Volume 04 (2013)·Pages 185–190·Published 5 February 2013·DOI10.4236/jmp.2013.42026
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Abstract
The elastic properties of lead sulfur selenium are studied using first-principles calculations. The geometry optimized structural parameters for PbS 0.5 Se 0.5 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 C ij decrease but with different rates under increasing pressure.
KeywordsPbSSeElastic PropertiesPressure
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