A parallel implementation of coupled spin–lattice dynamics in the LAMMPS molecular
dynamics package is presented. The approach is very general, and can be applied to simple …

The development of classical interatomic potential for iron is a quite demanding task with a
long history background. A new interatomic potential for simulation of iron was created with …

Energies of arbitrary small-and large-angle noncollinear excited magnetic configurations are
computed using a highly accurate constrained density functional theory approach …

The Diósi–Penrose model states that the wave function collapse ending a quantum
superposition occurs due to the instability of coexisting gravitational potentials created by …

The occurrence of bcc-fcc (α-γ) and fcc-bcc (γ-δ) phase transitions in magnetic iron stems
from the interplay between magnetic excitations and lattice vibrations. However, this fact has …

The influence of a magnetic transition on Fe and Mn diffusion in bcc Fe–Mn alloys as a
function of Mn concentration is studied combining experimental measurements and DFT …

Predicting atomic diffusion in concentrated magnetic systems is challenging due to thermal
magnetic effects and complex magnetochemical interplay. We propose an efficient approach …

We propose a powerful extension to combined molecular and spin dynamics that fully
captures the coupling between the atomic and spin subsystems via spin-orbit interactions. Its …

An accurate prediction of atomic diffusion in Fe alloys is challenging due to thermal
magnetic excitations and magnetic transitions. We propose an efficient approach to address …

According to experimental observations, the temperature dependence of self-diffusion
coefficient in most body-centered cubic metals (bcc) exhibits non-Arrhenius behavior. The …