Related papers: Atomic diffusion in alpha-iron across the Curie po…
The effective exchange interactions of magnetic overlayers Fe/Cu(001) and Co/Cu(001) covered by a Cu-cap layer of varying thickness were calculated in real space from first principles. The effective two-dimensional Heisenberg Hamiltonian…
We analyse the impact of temperature on the diffusion coefficient of an inertial Brownian particle moving in a symmetric periodic potential and driven by a symmetric time-periodic force. Recent studies have revealed the low friction regime…
Theoretical prediction of Curie temperature (TC) is of vital importance for designing the spintronic devices in two-dimensional (2D) ferromagnetic materials. Herein, based on the extensive investigation of Monte Carlo simulations, we…
Diffuse scattering is a rich source of information about disorder in crystalline materials, which can be modelled using atomistic techniques such as Monte Carlo and molecular dynamics simulations. Modern X-ray and neutron scattering…
We use a combination of the coherent potential approximation and dynamical mean field theory to study magnetic properties of the Fe$_{1-x}$Ni$_x$ alloy from a first principles. Calculated uniform magnetic susceptibilities have a…
The rate of diffusion of a Cu adatom on the Cu(100) surface is calculated using thermodynamic integration within the transition state theory. The results are found to be in excellent agreement with the essentially exact values from…
We have investigated the thermal, transport and magnetic properties of URh$_{1-x}$Ru$_x$Ge alloys near the critical concentration $x_{cr} = 0.38$ for the suppression of ferromagnetic order. The Curie temperature vanishes linearly with $x$…
Self - consistent temperature dependence of the average magnetization in quantum Heisenberg ferromagnet is obtained as a first approximation of perturbation theory on an inverse radius by application of the functional method for quantum…
Atomic-scale computational modeling of technologically relevant permanent magnetic materials faces two key challenges. First, a material's magnetic properties depend sensitively on temperature, so the calculations must account for thermally…
In weakly ferromagnetic materials, already small changes in the atomic configuration triggered by temperature or chemistry can alter the magnetic interactions responsible for the non-random atomic-spin orientation. Different magnetic…
The surface diffusion of Cu adatoms in the presence of an adisland at FCC or HCP sites on Cu(111) is studied using the EAM potential derived by Mishin {\it et al.} [Phys. Rev. B {\bf 63} 224106 (2001)]. The diffusion rates along straight…
We propose a non-collinear spin-constrained method that generates training data for deep-learning-based magnetic model, which provides a powerful tool for studying complex magnetic phenomena that requires large-scale simulations at the…
Ferritic steels possibly strengthened by oxide dispersion are candidates as structural materials for generation IV and fusion nuclear reactors. Their use is limited by incomplete knowledge of the iron-chromium phase diagram at low…
Ionization electron diffusion in Liquid Argon Time Projection Chambers (LArTPCs) has typically been considered at the detector design stage, but little attention has been given to its effects on calibration and particle identification. We…
The microscopic mechanism of itinerant ferromagnetism is a long-standing problem due to the lack of non-perturbative methods to handle strong magnetic fluctuations of itinerant electrons. We have non-pertubatively studied thermodynamic…
Kinetics of homogeneous nucleation and growth of copper precipitates under electron irradiation of Fe_{1-x}Cu_x alloys at concentrations x from 0.06 at.% to 0.4 at.% and temperatures T from 290 to 450C is studied using the kinetic Monte…
The paper presents an analytical theory quantitatively describing the heterogeneous combustion of nonvolatile (metal) particles in the diffusion-limited regime. It is assumed that the particle is suspended in an unconfined, isobaric,…
We calculate the thermomechanical properties of $\alpha$-iron, and in particular its isothermal and adiabatic elastic constants, using first-principles total-energy and lattice-dynamics calculations, minimizing the quasi-harmonic…
We analyze the time evolution of the kinetic properties of nuclear matter produced in heavy-ion collisions at Fermi energies. The collision system is simulated using Constrained Molecular Dynamics (CoMD) transport calculations whose output…
Thin films grown by pulsed-laser deposition from targets of Sn0.95Fe0.05O2 are transparent ferromagnets with Curie temperature and spontaneous magnetization of 610 K and 2.2 Am2kg-1, respectively. The 57Fe Mossbauer spectra show the iron is…