Related papers: Atomic diffusion in alpha-iron across the Curie po…
The temperature-dependent diffusion coefficients of interstitial helium atom in $\alpha$-Ti are predicted using the transition state theory. The microscopic parameters in the pre-factor and activation energy of the impurity diffusion…
This discussion serves as an introduction to the use of Monte Carlo simulations as a useful way to evaluate the observables of a ferromagnet. Key background is given about the relevance and effectiveness of this stochastic approach and in…
We study the exchange interactions in half-metallic Heusler alloys using first-principles calculations in conjunction with the frozen-magnon approximation. The Curie temperature is estimated within both mean-field (MF) and…
The Kinetic Monte Carlo (KMC) method has become an important tool for examination of phenomena like surface diffusion and thin film growth because of its ability to carry out simulations for time scales that are relevant to experiments. But…
Ultrathin 3d-4f synthetic ferrimagnets with perpendicular magnetic anisotropy (PMA) exhibit a range of intriguing magnetic phenomena, including all-optical switching of magnetization (AOS), fast current-induced domain wall motion (CIDWM),…
Aims. Numerical test-particle simulations are a reliable and frequently used tool to test analytical transport theories and to predict mean-free paths. The comparison between solutions of the diffusion equation and the particle flux is used…
We present a generalization of the spin-fluctuation theory of magnetism which allows us to treat the full rotational invariance of the exchange interaction. The approach is formulated in terms of the local density approximation plus…
The magnetic behavior of bcc iron nanoclusters, with diameters between 2 and 8 nm, is investigated by means of spin dynamics (SD) simulations coupled to molecular dynamics (MD-SD), using a distance-dependent exchange interaction.…
We have modeled the simultaneous first-order Fermi shock acceleration of protons, electrons, and helium nuclei by relativistic shocks. By parameterizing the particle diffusion, our steady-state Monte Carlo simulation allows us to follow…
We study the critical properties in cubic systems of antiferromagnetically coupled spin dimers near magnetic-field induced quantum phase transitions. The quantum critical points in the zero-temperature phase diagrams are determined from…
Machine Learning (ML) has impacted numerous areas of materials science, most prominently improving molecular simulations, where force fields were trained on previously relaxed structures. One natural next step is to predict material…
Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…
Neutron scattering is a unique and versatile characterization technique for probing the magnetic structure and dynamics of materials. However, instruments at neutron scattering facilities in the world is limited, and instruments at such…
By means of first-principles calculations coupled with the kinetic Monte Carlo simulations, we have systematically investigated the effects of dilute substitutional solutes on the behaviors of carbon in $\alpha$-Fe. Our results uncover…
We study of the ultrafast dynamics of the atomic angular momentum in ferrimagnets irradiated by laser pulses. My apply a quantum atomistic spin approach based on the Monte Carlo technique. Our model describes the coherent transfer of…
This work is motivated by the need for large-scale simulations to extract physical information on the iron-chromium system that is a binary model alloy for ferritic steels used or proposed in many nuclear applications. From first-principles…
The cubic Laves phases including YFe$_2$, YCo$_2$, ZrFe$_2$, and ZrCo$_2$ are considered as promising candidates for application in hydrogen storage and magnetic refrigeration. While YFe$_2$ and ZrFe$_2$ are ferromagnets, alloying with Co…
The Fraunhofer diffraction of quantum particles from materials with sharp electron-density edges or symmetric bond structures is ubiquitous. In contrast, diffraction from atoms with characteristic asymptotically-diffused electron…
In order to calculate the reflected EM fields at low amplitudes in iron and steel, more must be understood about the nature of long wavelength excitations in these metals. A bulk piece of iron is a very complex material with microstructure,…
The adsorption and diffusion of hydrogen atoms on Cu(001) are studied using first-principles calculations. By taking into account the contribution of zero-point energy (ZPE), the originally identical barriers are shown to be different for H…