Related papers: First-principles study of temperature-dependent di…
We report the prediction of temperature-dependent diffusion coefficients of interstitial hydrogen, deuterium, and tritium atoms in $\alpha$-Ti using transition state theory. The microscopic parameters in the pre-factor and activation energy…
The temperature-dependence of dynamical properties (e.g., the asymptotic diffusion coefficient and the sub-diffusive exponent) are calculated for charges and excitons in one-dimensional systems subject to static and dynamic disorder. These…
Hydrogen embrittlement in metals is strongly governed by hydrogen diffusion and trapping, yet predicting these effects in polycrystalline systems remains challenging. This work introduces a multiscale modeling framework that links atomistic…
Using the methods of kinetic theory expressions for the diffusion and drift coefficients for a cold Fermi system are obtained. Their dependences on the momentum are calculated for the step distribution function as well as in the case of…
Thermal energy can be conducted by different mechanisms including by single particles or collective excitations. Thermal conductivity is system-specific and shows a richness of behaviors currently explored in different systems including…
While anomalous diffusion coefficients with non-Arrhenius like temperature dependence are observed in a number of metals, a conclusive comprehensive framework of explanation has not been brought forward to date. Here, we use…
The diffraction of fast atoms at grazing incidence on crystal surfaces (GIFAD) was first interpreted only in terms of elastic diffraction from a perfectly periodic rigid surface with atoms fixed at equilibrium position. Recently, a new…
This work focuses on determining the coefficient of thermal diffusivity in a one-dimensional heat transfer process along a homogeneous and isotropic bar, embedded in a moving fluid with heat generation. A first type (Dirichlet) condition is…
Finding and understanding non-Fermi liquid transport behaviors are at the core of condensed matter physics. Most of the existing studies were devoted to the monolayer Hubbard model, which is the simplest model that captures essential…
Computational atomic-scale methods continue to provide new information about geometry, energetics, and transition states for interstitial elements in crystalline lattices. This data can be used to determine the diffusivity of interstitials…
We calculate the temperature dependence of the transport properties of heavy-fermion systems such as resistivity, optical conductivity, thermoelectric power, the electronic part of the thermal conductivity, and the "figure of merit." The…
We show that observing the trajectories of confined particles in a thermal equilibrium state yields an estimate on the free-space diffusion coefficient. For generic trapping potentials and interactions between particles, the estimate comes…
Preferential diffusion plays a critical role in the evolution of lean premixed hydrogen flames, influencing flame surface corrugation and overall flame behavior. Simulating such flames with tabulated chemistry (TC) methods remains…
In this work we first study the quantum diffusion in a volume of a crystalline solid at high interstitial concentrations when the effects of the short-range interactions between the diffusing particles are to be factors. Within the scope of…
Recent advances regarding the interplay between ab initio calculations and metrology are reviewed, with particular emphasis on gas-based techniques used for temperature and pressure measurements. Since roughly 2010, several thermophysical…
We analyze closed one-dimensional chains of weakly coupled many level systems, by means of the so-called Hilbert space average method (HAM). Subject to some concrete conditions on the Hamiltonian of the system, our theory predicts energy…
We present an innovative contactless method suitable to study in-plane thermal transport based on beam-offset frequency-domain thermoreflectance using a one-dimensional heat source with uniform power distribution. Using a one-dimensional…
Ultra-lean premixed hydrogen combustion is a possible solution to decarbonize industry, while limiting flame temperatures and thus nitrous oxide emissions. These lean hydrogen/air flames experience strong preferential diffusion effects,…
A new result enables direct calculation of thermoelastic damping in vibrating elastic solids. The mechanism for energy loss is thermal diffusion caused by inhomogeneous deformation, flexure in thin plates. The general result is combined…
We employ matrix product state simulations to study energy transport within the non-integrable regime of the one-dimensional $\mathbb{Z}_3$ chiral clock model. To induce a non-equilibrium steady state throughout the system, we consider open…