相关论文: Theoretical study on RbCl crystal with M\"{o}bius …
In radiation damage cascade displacement spikes ions and electrons can reach very high temperatures and be out of thermal equilibrium. Correct modelling of cascades with molecular dynamics should allow for the non-adiabatic exchange of…
Due to its high energy efficiency and environmental friendliness, solid-state cooling based on the barocaloric (BC) effect represents a promising alternative to traditional refrigeration technologies relying on greenhouse gases. Plastic…
We present a new scheme to extract numerically ``optimal'' interatomic potentials from large amounts of data produced by first-principles calculations. The method is based on fitting the potential to ab initio atomic forces of many atomic…
We perform a numerical study of the kinetic Blume-Capel (BC) model to find if it exhibits the metamagnetic anomalies previously observed in the kinetic Ising model for supercritical periods. We employ a heat-bath Monte Carlo (MC) algorithm…
The results of the muon-spin rotation experiments on BCS superconductors NbB_2+x (x = 0.2, 0.34) are reported. Both samples, studied in the present work, exhibit rather broad transitions to the superconducting state, suggesting a…
We report on a calculation of the B*Bpi coupling in lattice QCD. The strong matrix element for a B* to Bpi transition is directly related to the leading order low-energy constant in heavy meson chiral perturbation theory (HMChPT) for B…
We present a gauge-invariant effective action for the Abelian Higgs model (scalar electrodynamics) with a chemical potential $\mu$ on a 1+1 dimensional lattice. This formulation provides an expansion in the hopping parameter $\kappa$ which…
Two coarse-grained models for polymer chains in dense glass-forming polymer melts are studied by computer simulation: the bond-fluctuation model on a simple cubic lattice, where a bond-length potential favors long bonds, is treated by…
We consider a one-dimensional system comprising of $N$ run-and-tumble particles confined in a harmonic trap interacting via a repulsive inverse-square power-law interaction. We numerically compute the global density profile in the steady…
In this paper, our goal is to design ABO3 crystal structure with simple interatomic Lennard-Jones (LJ) potentials and without setting any initial Bravais lattice and it is carried out by molecular dynamics (MD) simulation. In the…
Though offering unprecedented pathways to molecular dynamics (MD) simulations of technologically-relevant materials and conditions, machine-learning interatomic potentials (MLIPs) are typically trained for ``simple'' materials and…
Choice of appropriate force field is one of the main concerns of any atomistic simulation that needs to be seriously considered in order to yield reliable results. Since, investigations on mechanical behavior of materials at micro/nanoscale…
We present the technical details of an experimental method to realize a model system for 2D phase transitions and the glass transition. The system consists of several hundred thousand colloidal super-paramagnetic particles confined by…
We experimentally study two-dimensional (2D) Coulomb crystals in the "radial-2D" phase of a linear Paul trap. This phase is identified by a 2D ion lattice aligned entirely with the radial plane and is created by imposing a large ratio of…
We present molecular dynamics simulations of solid NaNO$_2$ using pair potentials with the rigid-ion model. The crystal potential surface is calculated by using an \emph{a priori} method which integrates the \emph{ab initio} calculations…
Li$_6$PS$_5$Cl is a promising candidate for the solid electrolyte in all-solid-state Li-ion batteries. In applications, this material is in a polycrystalline state with grain boundaries (GBs) that can affect ionic conductivity. While…
We combine machine learning (ML) with Monte Carlo (MC) simulations to study the crystal nucleation process. Using ML, we evaluate the canonical partition function of the system over the range of densities and temperatures spanned during…
In this study, we applied ab initio $T_\mathrm{c}$ calculations to compounds with the ThCr$_2$Si$_2$-type structure to search for BCS superconductor candidates. From the 1883 compounds registered in the Inorganic Crystal Structure Database,…
We apply the atom-atom potentials to molecular crystals of iron (II) complexes with bulky organic ligands. The crystals under study are formed by low-spin or high-spin molecules of Fe(phen)$_{2}$(NCS)$_{2}$ (phen = 1,10-phenanthroline),…
The structural and polar properties of BiFeO3 at finite temperature are investigated using an atomistic shell model fitted to first-principles calculations. Molecular Dynamics simulations show a direct transition from the low-temperature…