相关论文: Dynamic Simulation of Structural Phase Transitions…
Binary magnetic square lattice Ising system with nearest neighbour interactions were simulated using the Monte Carlo technique. Two types of ions were randomly distributed on the lattice sites, one type interacting ferromagnetic and the…
We compute the lattice-dynamical and thermal equation of state properties of ferromagnetic bcc iron using the first principles linear response linear-muffin-tin-orbital method in the generalized-gradient approximation. The calculated phonon…
Large scale computer simulations are used to elucidate a longstanding controversy regarding the existence, or otherwise, of spin waves in paramagnetic BCC iron. Spin dynamics simulations of the dynamic structure factor of a Heisenberg model…
Under high pressures, phase transition, as well as deformation twins, are constantly reported in many BCC metals, whose interactions are of fundamental importance to understand strengthen mechanism of these metals under extreme conditions.…
First-order magnetic transitions are of both fundamental and technological interest given that a number of emergent phases and functionalities are thereby created. Of particular interest are giant magnetocaloric effects, which are…
We study, using simulations the dynamical properties of complex ferromagnetic granular materials. The system of grains is modeled by a disordered two-dimensional lattice in which the grains are embedded, while the magnitude and direction of…
The phonon dispersions of the bcc and fcc phases of pure iron ({\alpha}-Fe, {\gamma}-Fe and {\delta}-Fe) at ambient pressure were investigated close to the respective phase transition temperatures. In the open bcc structure the transverse…
Applying the local density and dynamical mean field approximations to paramagnetic \gamma-iron we revisit the problem of theoretical description of magnetic properties in a wide temperature range. We show that contrary to \alpha-iron, the…
We investigate the thermodynamics and kinetics of a hydrogen interstitial in magnetic {\alpha}-iron, taking account of the quantum fluctuations of the proton as well as the anharmonicities of lattice vibrations and hydrogen hopping. We show…
We investigate phase stability and vacancy formation in fcc Fe-Ni alloys over a broad composition-temperature range, via a density functional theory parametrized effective interaction model, which includes explicitly spin and chemical…
It is a long-time pursuit of computations with \emph{ab initio} precision of thermal contributions to phase behaviors of condensed matters under extreme conditions. In this work, the pressure induced structural phase transitions of…
Kinetics of polymorphous "gamma"-"alfa" transformation in Fe is studied numerically within a model taking into account both lattice and magnetic degrees of freedom, based on first-principle calculations of the total energy for different…
We explore the critical properties of the recently discovered finite-time dynamical phase transition in the non-equilibrium relaxation of Ising magnets after a temperature quench. The transition is characterized by a sudden switch in the…
The nonequilibrium dynamic phase transition, in the kinetic Ising model in presence of an oscillating magnetic field, has been studied by Monte Carlo simulation. The fluctuation of dynamic order parameter has been studied as a function of…
Lattice-switch Monte Carlo is an efficient method for calculating the free energy difference between two solid phases, or a solid and a fluid phase. Here, we provide a brief introduction to the method, and list its applications since its…
The dynamic magnetic behaviors of the spin-1 Blume-Capel Ising bilayer system (BCIS) are studied in an oscillating external magnetic field on a two-layer square lattice by utilizing the mean field theory based on Glauber-type stochastic…
We present an embedded-atom-method (EAM) model that is specifically designed to accurately describe vibrations in bcc alkali metals. Using this model, we study bulk vibrational structure of Li, Na, K, and Rb when configured in bcc and the…
Phonon densities of states (DOS) of bcc $\alpha$-$^{57}$Fe were measured from room temperature through the 1044K Curie transition and the 1185K fcc $\gamma$-Fe phase transition using nuclear resonant inelastic x-ray scattering. At higher…
By means of molecular-dynamics simulations, temperature driven diffusionless structural phase transitions in equi- and nearly equiatomic ordered nickel-titanium alloys were investigated. For this purpose, a model potential from the…
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular…