Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure

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DOI: 10.4236/jmp.2013.42026    4,476 Downloads   7,056 Views  Citations
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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.

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M. Othman, "Simulation Mechanical Properties of Lead Sulfur Selenium under Pressure," Journal of Modern Physics, Vol. 4 No. 2, 2013, pp. 185-190. doi: 10.4236/jmp.2013.42026.
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