Related papers: Molecular dynamics simulation of the order-disorde…
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…
This paper reviews the status of molecular dynamics as a method in describing solid-solid phase transitions, and its relationship to continuum approaches. Simulation work done in NiTi and Zr using first principles and semi-empirical…
The advances of machine-learned force fields have opened up molecular dynamics (MD) simulations for compounds for which ab-initio MD is too resource-intensive and phenomena for which classical force fields are insufficient. Here we describe…
In this article we investigated surface of nanocrystals (NC) of uranium dioxide (UO2) using molecular dynamics (MD) under isolated (non-periodic) boundary conditions with the approximation of pair potentials and rigid ions. It is shown that…
We use molecular dynamics simulations to understand the mechanisms of polarization switching in ferroelectric BaTiO$_3$ achieved with external electric field. For tetragonal and orthorhombic ferroelectric phases, we determine the switching…
Here we propose an NPT metadynamics simulation scheme for pressure-induced structural phase transitions, using coordination number and volume as collective variables, and apply it to the reconstructive structural transformation $B1$-$B2$ in…
Broadband dielectric spectroscopy (BDS) of pure 5OCB and nanocolloids consisting of 5OCB and paraelectric or ferroelectric BaTiO${_3}$ nanoparticles (NPs) was performed on varying pressure or temperature. We found strong impact of NPs on…
We used the Hartree-Fock approximation to classify the electronic phases that might occur in a transition metal nanowire. The important features of this situation are orbital degeneracy (or near-degeneracy) and interactions favoring locally…
Available simulation methods, suitable to describe solid-solid phase transitions occurring upon increasing of presssure and/or temperature, are based on empirical interatomic potentials: this restriction reduces the predictive power, and…
In the micro- and nanoscale ferroelectric samples, the formation and the growth of domains are the usual stages of the polarization switching mechanism. By assuming the weak polarization anisotropy and by solving the…
We construct a fast, transferable, general purpose, machine-learning interatomic potential suitable for large-scale simulations of $N_2$. The potential is trained only on high quality quantum chemical molecule-molecule interactions, no…
Phase transitions (liquid-solid, solid-solid) triggered by temperature changes are studied in free nanosized clusters of TeF_6 (SF_6) with different negative charges assigned to the fluorine atoms. Molecular dynamics simulations at constant…
The specific heat and thermodynamics of ${\rm Fe}_2{\rm P}$ single-crystals around the first order paramagnetic (PM) to ferromagnetic (FM) phase transition at $T_{\rm C} = 217 \,{\rm K}$ are empirically investigated. The magnitude and…
In this paper we have explored computationally the solidification process of large nickel clusters. This process has the characteristic features of the first order phase transition occurring in a finite system. The focus of our research is…
We use a first-principles based kinetic Monte Carlo simulation to study the movement of a solid iron nanocrystal inside a carbon nanotube driven by the electrical current. The origin of the iron nanocrystal movement is the electromigration…
Mixed-order phase transitions display a discontinuity in the order parameter like first-order transitions yet feature critical behavior like second-order transitions. Such transitions have been predicted for a broad range of equilibrium and…
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…
We perform Hartree-Fock calculations to show that quantum dots (i.e. two dimensional systems of up to twenty interacting electrons in an external parabolic potential) undergo a gradual transition to a spin-polarized Wigner crystal with…
We simulate structure in the vicinity of different size nanovoids using a new variant of the Molecular Statics, wherein atomic structure in the vicinity of nanovoids and the parameters that define the displacements of atoms placed in…
Sodium-ion batteries have gained much interest over the past years and especially layered oxides are highly considered as cathodes for the next generation of batteries. However, there are still significant challenges to overcome in these…