相关论文: Dynamic mechanisms of the structural phase transit…
Molecular-dynamics simulations of KNbO$_3$ reveal preformed dynamic chain-like structures, present even in the paraelectric phase, that are related to the softening of phonon branches over large regions of the Brillouin zone. The phase…
Atomistic control of phase boundaries is crucial for optimizing the functional properties of solid-solution ferroelectrics, yet their microstructural mechanisms remain elusive. Here, we harness machine-learning-driven molecular dynamics to…
A complete mapping in the Brillouin zone of the structural instability associated with the ferroelectric phase transitions of KNbO$_3$ has been obtained by first-principles calculations using an LAPW linear response approach. The wavevector…
The dynamic structures of the cubic and tetragonal phase in BaTiO3 and its dielectric response above the cubic-to-tetragonal phase transition temperature (Tp) are studied by first-principles molecular dynamics (MD) simulation. It's shown…
Dynamic facilitation theory assumes short-ranged dynamic constraints to be the essential feature of supercooled liquids and draws much of its conclusions from the study of kinetically constrained models. While deceptively simple, these…
The phase transition kinetics in three phase systems was investigated using the numerically efficient cell dynamics method. A phasefield model with a simple analytical free energy and single order parameter was used to study the kinetics…
The metal-insulator transition (MIT) in rare-earth nickelates exemplifies the intricate interplay between electronic correlations and lattice dynamics in quantum materials. This work focuses on SmNiO$_3$ as a prototypical system, employing…
The dynamic phase transitions have been studied, within a mean-field approach, in the kinetic spin-1 Ising model Hamiltonian with arbitrary bilinear and biquadratic pair interactions in the presence of a time varying (sinusoidal) magnetic…
In this work we describe the thermodynamics and mechanism of CO$_2$ polymorphic transitions under pressure from form I to form III combining standard molecular dynamics, well-tempered metadynamics and committor analysis. We find that the…
Iron, cobalt and nickel nanoparticles, grown in the gas phase, are known to arrange in chains and bracelet-like rings due to the long-range dipolar interaction between the ferromagnetic (or super-paramagnetic) particles. We investigate the…
The thermodynamic properties of nuclei are studied in a mean field model using a Skryme interaction. Properties of two component systems are investigated over the complete range of proton fraction from a system of pure neutrons to a system…
We investigate the Jahn-Teller structural phase transition in LaMnO$_3$ at $T_{JT} \simeq 750$ K using molecular dynamics simulations based on machine-learning force fields trained on ab initio data. Analysis of the site-site correlation…
The driving of vibrational motion by external electric fields is a topic of continued interest, due to the possibility of assessing new or metastable material phases with desirable properties. Here, we combine ab initio molecular dynamics…
The present work continues studies of the mathematical model of a metabolic process of the Krebs cycle. We study the dependence of its cyclicity on the cell respiration intensity determined by the formation level of carbon dioxide. We…
Molecular dynamics simulations are used to investigate the atomic mobility and diffusivity of a generalized Frenkel-Kontorova model which takes into account anharmonic (exponential) interaction of atoms subjected to a three-dimensional…
We study the driving of colloidal molecular crystals over periodic substrates such as those created with optical traps. The n-merization that occurs in the colloidal molecular crystal states produces a remarkably rich variety of distinct…
Group theoretical aspects of the three temperature-dependent and temperature-reversible experimentally observed phase transitions in the KNbO3 crystal (cubic-tetragonal, tetragonal-orthorhombic, orthorhombic-rhombohedral) in the framework…
We study various dynamical aspects of systems possessing a first order phase transition in their phase diagram. We isolate three qualitatively distinct types of theories depending on the structure of instabilities and the nature of the low…
Despite significant fluctuation under thermal noise, biological machines in cells perform their tasks with exquisite precision. Using molecular simulation of a coarse-grained model and theoretical arguments we envisaged how kinesin, a…
The evolution of the structure factor is studied during the phase-ordering dynamics of the kinetic Ising model with conserved order parameter. A preasymptotic multiscaling regime is found as in the solution of the Cahn-Hilliard-Cook…