相关论文: Dynamic Simulation of Structural Phase Transitions…
Despite of the appearance of numerous new materials, the iron based alloys and steels continue to play an essential role in modern technology. The properties of a steel are determined by its structural state (ferrite, cementite, pearlite,…
We study the ultrafast magnetization dynamics of bcc Fe and fcc Co using the recently suggested heat-conserving three-temperature model (HC3TM), together with atomistic spin- and lattice dynamics simulations. It is shown that this type of…
We analyze the momentum- and temperature dependences of the magnetic susceptibilities and magnetic exchange interaction in paramagnetic bcc iron by a combination of density functional theory and dynamical mean-field theory (DFT+DMFT). By…
In a previous work a model was proposed for the phase transitions of crystals with localized magnetic moments which at low temperature have a "conical" arrangement that at higher T transforms into a more symmetrical structure (depending on…
Temperature-dependent magnetic experiments like pump-probe measurements generated by a pulsed laser have become a crucial technique for switching the magnetization in the picosecond time scale. Apart from having practical implications on…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
We analyze the impact of the lattice geometry on the thermodynamic transition to magnetically ordered phases in strongly interacting electron systems for various Bravais lattices in three and four dimensions, including both local and…
The temperature dependences of spin-lattice relaxation time $T_1$ of $^{133}$Cs in CsFeCl$_3$ and $^{87}$Rb in RbFeCl$_3$ were measured in the temperature range between 1.5 K and 22 K, at various fields up to 7 T applied parallel (or…
Molecular dynamics (MD) simulation of dislocation migration requires semi-empirical potentials of the interatomic interaction. While there are many reliable semi-empirical potentials for the bcc Fe, the number of the available potentials…
We investigate the contributions of finite-temperature magnetic fluctuations to the thermodynamic properties of bcc Fe as a function of pressure. First, we apply a tight-binding total-energy model parameterized to first-principles…
To identify the key parameter for optimal superconductivity in iron pnictides, we measured the $^{31}$P-NMR relaxation rate on BaFe$_{2}$(As$_{1-x}$P$_{x}$)$_{2}$ ($x = 0.22$ and 0.28) under pressure and compared the effects of chemical…
The ferromagnetic (FM) transition temperature (Tc) of a two-band Double-Exchange (DE) model for colossal magnetoresistance (CMR) materials is studied using dynamical mean-field theory (DMFT), in wide ranges of coupling constants, hopping…
The change in the energy of the moving heavy (charm and bottom) quarks due to field fluctuations present in the hot QCD medium has been studied. A finite quark chemical potential has been considered while modeling the hot QCD medium…
Metastable phases can lead to multistep nucleation processes, influencing the liquid-to-solid transition in various systems. In this study, we investigate the homogeneous nucleation of iron's crystalline phases under Earth's inner core…
Finite-temperature micromagnetics simulations are employed to study the magnetization-switching dynamics driven by a field applied at an angle to the long axis of an iron nanopillar. A bi-modal distribution in the switching times is…
Atomistic simulations hold significant value in clarifying crucial phenomena such as phase transitions and energy transport in materials science. Their success stems from the presence of potential energy functions capable of accurately…
The dynamic separation into phases of high and low baryon density in a heavy ion collision can enhance fluctuations of the net rapidity density of baryons compared to model expectations. We demonstrate that event-by-event proton and…
Isolated kinks on thermally fluctuating (1/2)<111> screw, <100> edge and (1/2)<111> edge dislocations in bcc iron are simulated under zero stress conditions using molecular dynamics (MD). Kinks are seen to perform stochastic motion in a…
The high-temperature cubic-tetragonal phase transition of pure stoichiometric zirconia is studied by molecular dynamics (MD) simulations and within the framework of the Landau theory of phase transformations. The interatomic forces are…
Exchange interactions in {\alpha}- and {\gamma}-Fe are investigated within an ab-initio spin spiral approach. We have performed total energy calculations for different magnetic structures as a function of lattice distortions, related with…