相关论文: First-principles study of the stability of bimetal…
We studied the frequency and quality factor of mechanical plasmonic nanoresonators as a function of temperature, ranging from ambient to 4 K. Our investigation focused on individual gold nanorods and nanodisks of various sizes. We observed…
Dynamical stability is a prerequisite for control and functioning of desired nano-machines. We utilize the Caldeira-Leggett master equation to investigate dynamical stability of molecular cogwheels modeled as a rigid, propeller-shaped…
The process of deriving an interatomic potentials represents an attempt to integrate out the electronic degrees of freedom from the full quantum description of a condensed matter system. In practice it is the derivatives of the interatomic…
Solid-solid phase transitions in metals are traditionally driven by changes in density or external pressure. Here we show that, under strong electronic excitation, structural stability is governed by the interplay between electronic effects…
Surface energies of metal-based systems are important for determining the Wulff-constructed shapes of metal nanoparticles and understanding the stability. We have developed a coordination number-based model to predict the total energy of…
Soft, amorphous solids such as tissues, foams, and emulsions are composed of deformable particles. However, the effect of single-particle deformability on the collective behavior of soft solids is still poorly understood. We perform…
Although many processes of nanostructure evolution in solids occur at elevated temperatures, basic data obtained from ground state energetics are used in the modeling of these phenomena. In order to illustrate the effect of phonon and…
The ability to tailor nanoscale surface atom arrangements through multi-elemental compositional control provides high-entropy nanoalloys with promising functional properties. Developing a fundamental understanding of nanoalloy formation…
We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this…
In this work, we study the effect of dipole-dipole interparticle interactions on the static thermodynamic and magnetic properties of an ensemble of immobilized monodisperse superparamagnetic nanoparticles. We assume that magnetic…
We study the impact of out-of-equilibrium, dissipative effects on the dynamics of inspiraling neutron stars. We find that modeling dissipative processes (such as those from the stars internal effective fluid viscosity) requires that one…
We introduce a novel approach, inspired from the theory of renewal processes, to determine the configurational entropy of ensembles of constrained configurations of particles on the one-dimensional lattice. The proposed method can deal with…
We model the stabilization of clusters and lattices of cuboidal particles with long-ranged magnetic dipolar and short-ranged surface interactions. Two realistic systems were considered: one with magnetization orientated in the [001]…
We systematically study the symmetry energy effects of the transition density $n_{\rm t}$ and the transition pressure $P_{\rm t}$ around the crust-core interface of a neutron star in the framework of the dynamical and the thermodynamical…
We show that two-dimensional systems of deformable particles undergo a continuous liquid-hexatic transition upon compression or cooling, but no hexatic-solid transition-even at zero temperature and high density. Numerical simulations reveal…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
The thermodynamic limit of the internal energy and the entropy of the system of quantum interacting particles in random medium is shown to exist under the crucial requirements of stability and temperedness of interactions. The energy turns…
We report the effects of lattice dynamics on thermodynamic stability of binary $R_{1-x}$Fe$_x$ $(0<x<1)$ compounds ($R$: rare-earth elements, Y, Ce, Nd, Sm, and Dy) at finite temperature predicted by first-principles calculation based on…
In this work, the structural and magnetic properties of the gold-coated FePt nanoparticles synthesized from high-temperature solution phase are presented. The amount of gold was optimized to obtain most of the FePt particles coated. The…
The low-energy properties of two-dimensional ensembles of dipole-coupled magnetic nanoparticles are studied as function of structural disorder and particle coverage. Already small deviations from a square particle arrangement lift the…