Related papers: Prediction of defect properties in concentrated so…
We perform a quantitative simulation of the repulsive Fermi-Hubbard model using an ultracold gas trapped in an optical lattice. The entropy of the system is determined by comparing accurate measurements of the equilibrium double occupancy…
Order-disorder effects on equation of state (EOS) properties of substitutional binary alloys are investigated with the cluster variation method (CVM) based on ab initio effective cluster interactions (ECI). Calculations are applied to the…
Vacancy mechanism plays a dominant role in the atomic migration when a close-packed disordered alloy undergoes ordering transition. However, the calculation of thermal vacancy formation energies (VFEs) of random solid solutions is usually…
Lattice anharmonicity is thought to strongly affect vacancy concentrations in metals at high temperatures. It is however non-trivial to account for this effect directly using density functional theory (DFT). Here we develop a deep neural…
We apply a new Kubo-Greenwood type formula combined with a generalized Feynman diagram- matic technique to report a first principles calculation of the thermal transport properties of disordered Fe_{1-x}Cr_{x} alloys. The diagrammatic…
We examine the interdiffusion in multicomponent systems using the approach analogically to one developed earlier for description of interdiffusion in binary alloys. This approach in opposite to traditional theory, takes into consideration…
The AlCrTiV high entropy alloy undergoes an order-disorder transition from body centered cubic (Strukturbericht A2) at high temperatures to the CsCl structure (B2) at intermediate temperatures. We model this transition using first…
A vibrational model of transport properties of dense fluids assumes that solid-like oscillations of atoms around their temporary equilibrium positions dominate the dynamical picture. The temporary equilibrium positions of atoms do not form…
Transport properties of liquid methanol and ethanol are predicted by molecular dynamics simulation. The molecular models for the alcohols are rigid, non-polarizable and of united-atom type. They were developed in preceding work using…
While the ongoing search to discover new high-entropy systems is slowly expanding beyond metals, a rational and effective method for predicting "in silico" the solid solution forming ability of multi-component systems remains yet to be…
Estimating the diffusion coefficients experimentally in a four-component inhomogeneous alloy following the conventional diffusion couple method by intersecting three couples at the same composition is difficult unless a small composition…
We derive a universal thermodynamic uncertainty relation for Fermionic coherent transport, which bounds the total rate of entropy production in terms of the mean and fluctuations of a single particle current. This bound holds for any…
Impurity diffusion in Zr is potentially important for many applications of Zr alloys, and in particular for their use of nuclear reactor cladding. However, significant uncertainty presently exists about which elements are vacancy vs.…
The impact of magnetism on predicted atomic short-range order in three medium- and high-entropy alloys is studied using a first-principles, all-electron, Landau-type linear response theory, coupled with lattice-based atomistic modelling. We…
A comprehensive literature review on recently rediscovered Co- and/or CoNi-based superalloys, strengthened by the {\gamma}' phase, revealed a relationship between the configurational entropy of the system and the {\gamma}' solvus…
We study time-dependent density segregation of granular mixtures flowing over an inclined plane. Discrete Element Method (DEM) simulations in a periodic box are performed for granular mixtures of same size and different density particles…
Charge transfer in concentrated alloys governs their structural stability and functional response, and can be strongly perturbed by lattice defects. In high-entropy alloys, the interaction between edge dislocations and volume misfit plays a…
The asymmetric simple exclusion process with additional Langmuir kinetics, i.e. attachment and detachment in the bulk, is a paradigmatic model for intracellular transport. Here we study this model in the presence of randomly distributed…
Entropic contributions to the stability of solids are very well understood and the mixing entropy has been used for forming various solids, for instance such as inverse spinels. A particular development was related to high entropy alloys in…
Diffusion, a ubiquitous phenomenon in nature, is a consequence of particle number conservation and locality, in systems with sufficient damping. In this paper we consider diffusive processes in the bulk of Weyl semimetals, which are exotic…