Comparative Study on Interatomic Force Constants and Elastic Properties of Zinc-blende AlN, AlP and AlAs
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The lattice constants, interatomic force constants and elastic constants of zinc-blende AlN, AlP and AlAs are calculated by first-principles pseudopotential plane wave method. The calculated lattice constants are underestimated owing to local density approximation itself and thermal expansion effect. Based on the density functional perturbation theory, the elastic properties of these materials are studied. The calculated values are affected by lattice constant, selection of pseudopotential and exchange-correlation energy. Based on the calculated elastic constants, Young’s modulus diagrams on (101) sides of these materials are drawn, which provides an important reference for the future research on the mechanics of such materials.
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