Related papers: Molecular-dynamics study of diffusional creep in u…
Co-base superalloys are considered as promising high temperature materials besides the well-established Ni-base superalloys. However, Ni appears to be an indispensable alloying element also in Co-base superalloys. To address the influence…
Using event-by-event viscous fluid dynamics to evolve fluctuating initial density profiles from the Monte-Carlo Glauber model for U+U collisions, we report a "knee"-like structure in the elliptic flow as a function of collision centrality,…
Molecular dynamic (MD) simulations are applied to investigate the dependency of the kinetic friction coefficient on the temperature at the nano-scale. The system is comprised of an aluminum spherical particle consisting of 32000 atoms in an…
This study investigates the torsional mechanical properties of pristine iron (Fe) and carbon-doped iron (FeC) nanowires with [001] orientation through molecular dynamics simulations utilizing the Modified Embedded Atom Method (MEAM)…
Uranium dioxide has been widely used as a nuclear fuel in commercial light water reactors due to its high uranium density and chemical stability. However, its relatively low thermal conductivity is not optimal from the viewpoints of fuel…
A deep neural network was developed for the purpose of predicting thermal conductivity with a case study performed on neutron irradiated nuclear fuel. Traditional thermal conductivity modeling approaches rely on existing theoretical…
The neutrino-dominated accretion flow (NDAF) with accretion rates \dot{M} = 0.01 - 10 M_{\sun} s^{-1} is a plausible candidate for the central engine of gamma-ray bursts (GRBs). This hyperaccretion disk is optically thin to neutrinos in the…
The growth rate of structural defects in nuclear fuels under irradiation is intrinsically related to the diffusion rates of the defects in the fuel lattice. The generation and growth of atomistic structural defects can significantly alter…
A continuum theory based on thermodynamics has been developed for modeling diffusional creep of polycrystalline solids. It consists of a coupled problem of vacancy diffusion and mechanics where the vacancy generation/absorption at grain…
Electronic structure of bismuth telluride nanowires with the growth directions [110] and [015] is studied in the framework of anisotropic effective mass method using the parabolic band approximation. The components of the electron and hole…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
Heat management becomes more and more critical, especially in miniaturized modern devices, so the exploration of highly thermally conductive materials with electrical insulation and favorable mechanical properties is of great importance.…
The thermally activated fracture processes in the carbon backbone of diamond-like carbon nanothreads and the hydrogen desorption from them has been studied by the molecular dynamics method. Specifically, the temperature dependence of the…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
Neutron and x-ray diffraction techniques have been used to study the competing long and short-range polar order in the relaxor ferroelectric Pb(Mg$_{1/3}$Nb$_{2/3}$)O$_{3}$ (PMN) under a [111] applied electric field. Despite reports of a…
The complex electric modulus and the ac conductivity of carbon nanoonion/polyaniline composites were studied from 1 mHz to 1 MHz at isothermal conditions ranging from 15 K to room temperature. The temperature dependence of the electric…
The design of uranium-based thermoelectric materials presents a novel and intriguing strategy for directly converting nuclear heat into electrical power. Using high-level first-principles approach combined with accurate solution of…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
The temperature dependence of mechanical properties of steel nanowires with varying carbon content was studied using molecular dynamics simulations. Four interatomic potentials were assessed, with the Modified Embedded Atom Method (MEAM)…
Creep failure under high temperatures is a complex multiscale and multi-mechanism issue involving inherent microstructural randomness. To investigate the effect of microstructures on the uniaxial/multiaxial creep failure, a dual-scale…