相关论文: First-principles study of the stability of bimetal…
We develop a model for the thermodynamics and evaporation dynamics of aerosol droplets of a liquid such as water, surrounded by the gas. When the temperature and the chemical potential (or equivalently the humidity) are such that the vapour…
This article presents an entropy stability analysis of smoothed dissipative particle dynamics (SDPD) to review the validity of particle discretization of entropy equations. First, we consider the simplest SDPD system: a simulation of…
Using very long molecular dynamics simulation runs, temperature protocols spanning up to five orders of magnitude in time-scales are performed to investigate thermally activated structural relaxation in a model amorphous solid. The…
The presence of defects in solids formed by active particles breaks their discrete translational symmetry. As a consequence, many of their properties become space-dependent and different from those characterizing perfectly ordered…
Vibrational entropy plays a central role in determining phase stability and temperature dependent behavior in materials, yet its calculation from first-principles phonon methods remains computationally demanding. In this work, we combine…
A novel kind of crystal order in high-density nanoconfined bilayer ice is proposed from molecular dynamics and density-functional theory simulations. A first-order transition is observed between a low-temperature proton-ordered solid and a…
FePt nanoparticles are known to exhibit reduced L1$_0$ order with decreasing particle size. The reduction in order reduces the magnetic anisotropy and the thermal stability of the direction of magnetization of the particle. The phenomenon…
This work presents a simple model for describing the interstitials behavior in solid solutions enlarging the current random interstitial atoms paradigm. A general and parameter-free analytical expression to compute the configurational…
Finite temperature disordered solid solutions and magnetic materials are difficult to study directly using first principles calculations, due to the large unit cells and many independent samples that are required. In this work, we develop a…
We show that for any liquid or solid with strong correlation between its $NVT$ virial and potential-energy equilibrium fluctuations, the temperature is a product of a function of excess entropy per particle and a function of density,…
We report results of a systematic study of structural, vibrational and thermodynamical properties of 34-atom bimetallic nanoparticles from the AgnCu34-n family using model interaction potentials as derived from the embedded atom method and…
We employ the k-th nearest-neighbor estimator of configurational entropy in order to decode within a parameter-free numerical approach the complex high-order structural correlations in fluxional molecules going beyond the usual linear,…
The nuclear symmetry energy plays an important role in the description of the properties of finite nuclei as well as neutron stars. Especially, for low values of baryon density, the accurate description of the crust-core interface strongly…
The vastness of the space of possible multicomponent metal alloys is hoped to provide improved structural materials but also challenges traditional, low-throughput materials design efforts. Computational screening could narrow this search…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
The configurational entropy is an indispensable tool to describe super-cooled liquids near the glass transition. Its calculation requires the enumeration of the basins in the potential energy landscape and when available, it reveals a…
Changes in the mechanical properties of granular materials, induced by variations in the intrinsic compressibility of the particles, are investigated by means of numerical simulations based on the combination of the Finite Element and…
The Variation After Projection approach is applied for the first time to the pairing hamiltonian to describe the thermodynamics of small systems with fixed particle number. The minimization of the free energy is made by a direct…
Results of torsional oscillation tests are reported that were performed at the temperature T=230C on melts of a hybrid nanocomposite consisting of isotactic polypropylene reinforced with 5 wt.% of montmorillonite clay. Prior to mechanical…
The morphological stability of two-dimensional islands nucleated on a substrate during vacuum or vapour-phase atom deposition is investigated. Using simple scaling arguments, it is shown that, contrary to expectation, dendritic islands may…