First-principles investigations of the physical properties of binary uranium silicide alloys

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The structural, elastic properties and the Debye temperature of binary Uranium Silicide (U-Si) alloys are investigated by using the first-principles plane-wave pseudopotential density function theory within the generalized gradient approximation (GGA). The ground states properties are found to agree with the available experimental data. The mechanical properties like shear modulus, Young’s modulus, Poisson’s ratio σ and ratio B/G are also calculated. Finally, The averaged sound velocity (vm), the longitudinal sound velocity (vl), transverse sound velocity (vt) and the Debye temperature (θD) are obtained. However, the theoretical values are slightly different from few existed experiment data because the latter was obtained at room temperature while the former one at 0K.