相关论文: Thermodynamic properties and structural stability …
We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH$_{2}$ and Th$_{4}$H$_{15}$) based on the density functional theory with generalized gradient…
A comprehensive analysis is presented for the diffusivity of oxygen defects and oxygen self-diffusion in ThO$-2$. The migration energy and diffusivity of oxygen defects with nominal charges have been investigated using density functional…
Defects can significantly degrade the thermal conductivity of ThO2, an advanced nuclear fuel material as well as a surrogate for other fluorite-structured materials. We investigate how point defects in ThO2 impact phonon mode-resolved…
The degradation of thermal conductivity in advanced nuclear fuels due to the accumulation of fission products and irradiation-induced defects is inevitable, and must be considered as part of safety and efficiency analyses of nuclear…
The mechanical properties, electronic structure and phonon dispersion of ground state ThO$_{2}$ as well as the structure behavior up to 240 GPa are studied by using first-principles density-functional theory. Our calculated elastic…
A known issue for future nuclear reactors is helium accumulation inside the steel structure materials, responsible for structural issues such as embrittlement and cracking. One possible solution is using new types of reinforced steel, such…
By performing density functional theory (DFT) +$U$ calculations, we systematically study the electronic, mechanical, tensile, and thermodynamic properties of AmO$_{2}$. The experimentally observed antiferromagnetic insulating feature [J.…
Precipitation of the topologically close-packed Fe2Mo Laves phase at the interface between the nuclear fuel and the fuel element cladding can significantly weaken the strength characteristics of the cladding and fuel. Despite the importance…
An atomistic study of the thermal properties of lithiated molybdenum disulfide (MoS2) is presented and an explanation for the experimentally determined anisotropic behavior of the in- and through-plane thermal conductivity is proposed.…
We investigate crystalline thermodynamic stable lithium silicides phases (LixSiy) with density functional theory (DFT) and a force-field method based on modified embedded atoms (MEAM) and compare our results with experimental data. This…
Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory.…
The nature of the hidden-order (HO) state in URu2Si2 remains one of the major unsolved issues in heavy-fermion physics. Recently, torque magnetometry, x-ray diffraction and elastoresistivity data have suggested that the HO phase transition…
The high-pressure and high-temperature thermodynamic properties of iridium are studied using density functional theory in combination with the quasi-harmonic approximation, where both the contributions to the free energy of phonons and of…
Experimentally determining thermophysical properties for various compositions commonly found in CO2 transportation systems is extremely challenging. To overcome this challenge, we performed Monte Carlo (MC) and molecular dynamics (MD)…
Motivated by recent studies on the dynamics of colloidal solutions in narrow channels, we consider the steady state properties of an assembly of non interacting particles subject to the action of a traveling potential moving at a constant…
Based on the semi-classical theory, we investigate the thermodynamic properties of a dipolar Fermi gas. Through a self-consistent procedure, we numerically obtain the phase space distribution function at finite temperature. We show that the…
Thermal expansion in materials can be accurately modeled with careful anharmonic phonon calculations within density functional theory. However, because of interest in controlling thermal expansion and the time consumed evaluating thermal…
We study the structural and electronic properties of various hafnium sub-oxides HfzO from z = 9 to z = 0.5, by ab initio simulation using Density Functional Theory. The stability of these sub-oxides is studied against monoclinic HfO2. The…
This work presents the first principles calculations of the lattice thermal conductivity degradation due to point defects in thorium dioxide using an alternative solution of the Pierels-Boltzmann transport equation. We have used the…
We investigate numerically the role of thermal instability (TI) as a generator of density structures in the interstellar medium (ISM), both by itself and in the context of a globally turbulent medium. Simulations of the instability alone…