Determination of elastic properties of polycrystalline U3Si2 using resonant ultrasound spectroscopy

First-principles study of point defects in U3Si2: effects on the mechanical and electronic properties

“…together with the available theoretical and experimental results. 8,11,14,16 Compared with the experimental measurement reported by Carvajal-Nunez et al, 14 our calculated results of B = 86.27 GPa, G = 59.67 GPa, and E = 145.47 GPa are overestimated slightly. This may result from the presence of both porosity and grain boundaries in the sample, which would be expected to lower the elastic moduli.…”

“…In the literature, Carvajal-Nunez et al reported that the thermal shock resistance parameter, which can describe the resistance of a solid to failure by thermal stress, is inversely proportional to the Young's modulus. 14 Namely, a decrease in the Young's modulus will improve the resistance to cracking under extreme temperature gradients, ultimately enhancing the safety and lifetime of nuclear fuels. Alternatively, the lower the bulk or Young's modulus, the better elastic compliance for materials.…”

“…65 The obtained elastic constants for U 3 Si 2 without defects are included in Table 6, together with available values from other calculations for comparison. 8,10,11,14,16 1.69 1.73 1.65 25 1.69 25 V U2 2.85 2.89 2.96 25 3.00 25 V Si 2.04 1.97 1.84 25 1.77 25 Fig. 4 Defect formation energies (DFEs) under Si-rich and U-rich conditions in U 3 Si 2 .…”

High Pressure and Temperature Dependence of the Structural, Electronic, Thermal and Transport Properties of U3Si2: Computational Insights

“…The crystal structure of theU 3 Si 2 has been optimized employing rationally invariant GGA þ U eff to describe the U-5f states. [34,35] The optimized lattice constants (a 0 and c 0 ) and bulk modulus (B 0 ) are evaluated by fitting the total energy to the Murnaghan's equation of state [36] and are listed in Table 1 alongside experimental [33,[37][38][39] and theoretical data obtained with VASP code and GGA þ U eff ¼ 1.5. [22,[40][41][42] Our calculated lattice parameters are slightly overestimated compared to measured data [33,38,39] and in excellent agreement.…”

ATF material model development and validation for priority fuel concepts

“…A linear fit to the data set provided by [64] is provided in the handbook. Given the limited amount experimental data, it was decided for the Bison model to incorporate all the experimental data available including Carvajal-Nunez et al [65] and Mohamad et al [59]. The linear fits are illustrated along with the experimental data for Young's modulus (black) and shear modulus (blue) in Figure 4.…”