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Abstract The structural parameters as atomic positions, lattice constants, volume and density were determined using the Quantum Espresso software by geometric optimization at ambient pressure and under hydro static pressure.… Click to show full abstract
Abstract The structural parameters as atomic positions, lattice constants, volume and density were determined using the Quantum Espresso software by geometric optimization at ambient pressure and under hydro static pressure. Using optimized values, elastic constants were calculated. The pressure dependence of elastic modulus (bulk, Young and shear modulus, Poisson ratio), anisotropy, compressibility and Debye temperatures were investigated using the calculated elastic constants. Mechanical stability and ductility/brittleness of the material were evaluated. It was seen that the results obtained were compatible with the existing experimental and theoretical data.
Journal Title: Computational Condensed Matter
Year Published: 2021
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