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5 mar 2012 · The obtained structure parameters, elastic constants and the formation energies of uranium metal can be used to develop and verify an atomistic potential, providing a basis for future investigating the structural and transformational behaviors of metallic uranium upon dissolving other metal atoms.
- First principles calculations of the structure and elastic constants of ...
In this paper, a study of the equilibrium lattice constants...
- Lattice dynamics and elastic properties of α-U at high-temperature and ...
As an important nuclear energy material, the evolution of...
- First principles calculations of the structure and elastic constants of ...
1 lut 2012 · Equilibrium lattice constants were calculated at 0 K by relaxing a defect free system with dynamic boundary conditions and a criterion of less than 10 −6 Å motion of any atom in an energy minimization iteration.
1 lut 2013 · In this paper, a study of the equilibrium lattice constants and elastic constants in five structures of uranium-α, β, body-centered tetragonal, γ, face-centered cubic- using pseudopotential based density functional theory calculations is performed.
1 lis 2016 · The first principles calculation results of the lattice for α-uranium are in agreement with the experimental results well. The thermodynamic properties of α-uranium from 0 to 900 K and 0–100 GPa were calculated with the quasi-harmonic Debye model.
8 cze 2021 · Elasticity, lattice dynamics, and thermal expansion for uranium and U–6Nb alloy (elastic moduli) are calculated from density functional theory that is extended to include orbital polarization (DFT+OP).
12 lut 2023 · Energy–structure–property relationships thereby offer a deeper understanding of phenomena, explaining why structure produces function. This understanding becomes crucial for the rational design of targeted U-MOF materials with specific and enhanced properties that are energetically accessible.
15 gru 2022 · As an important nuclear energy material, the evolution of the physical properties of uranium under extreme conditions is still unclear. Herein, we trained an accurate machine learning force field on α-U and predicted the lattice dynamics and elastic properties at high pressures and temperatures.
