Related papers: Finite-temperature surface elasticity of crystalli…
Using the model of hexagonal clusters we express the surface, curvature and Gauss curvature coefficients of the nuclear binding energy in terms of its bulk coefficient. Using the derived values of these coefficients and a single fitting…
The high-temperature properties of the Al(111) surface are studied by molecular-dynamics simulation. This surface does not melt below the bulk melting point, but can be superheated. Superheating of metal surfaces has been recently observed…
In this Letter we report a simulation study in which we compare the solid-liquid interfacial free energy of NaCl at coexistence, with the value that follows from the height of the homogeneous nucleation barrier. We find that the two…
The issue of ice accumulation at low-temperature circumstances causes multiple problems and serious damages in many civil infrastructures which substantially influence human daily life. However, despite the significant consideration in…
Understanding the non-equilibrium behavior of stainless steel under extreme electronic excitation remains a critical challenge for laser processing and radiation science. We employ a hybrid framework integrating density-functional tight…
We present a systematic theoretical investigation of the surface properties, stability and reactivity, of rock-salt type alkaline-earth metal oxides including MgO, CaO, SrO, and BaO. The accuracy of commonly used exchange-correlation…
We demonstrate that the melting points and other thermodynamic quantities of the alkali metals can be calculated based on static crystalline properties. To do this we derive analytic interatomic potentials for the alkali metals fitted…
Phase-Field Crystal (PFC) models are able to resolve atomic length scale features of materials during temporal evolution over diffusive time scales. Traditional PFC models contain solid and liquid phases, however many important materials…
Finite element methods are used to study non-adhesive, frictionless contact between elastic solids with self-affine surfaces. We find that the total contact area rises linearly with load at small loads. The mean pressure in the contact…
The caloric curve (excitation energy per particle as a function of temperature) for finite nuclei is calculated within the non-linear Walecka model for different proton fractions and different parameterizations. The results obtained are…
We study the simplest possible model of nanocrystal consisting in a simple cubic lattice with a small number of atoms (NA ~ 10-10^3), where each atom is linked to its nearest neighbor by a quantum harmonic potential. Some properties…
The thermodynamics and mechanics of the surface of a deformable body are studied here, following and refining the general approach of Gibbs. It is first shown that the 'local' thermodynamic variables of the state of the surface are only the…
Non-perturbative studies of the thermodynamics of strongly interacting elementary particles within the context of lattice regularized QCD are being reviewed. After a short introduction into thermal QCD on the lattice we report on the…
A smooth path of rearrangement from the body-centered cubic (bcc) to the face-centered cubic (fcc) lattice is obtained by introducing a single parameter to cuboidal lattice vectors. As a result, we obtain analytical expressions in terms of…
We investigate the elastic and isotropic aggregate properties of ferromagnetic bcc iron as a function of temperature and pressure by computing the Helmholtz free energies for the volume-conserving strained structures using the…
The objective of this work is to investigate the coupling of fluid dynamics, heat transfer and mass transfer during the impact and evaporation of droplets on a heated solid substrate. A laser-based thermoreflectance method is used to…
Solid-state refrigeration technology based on caloric effects are promising to replace the currently used vapor compression cycles. However, their application is restricted due to limited performances of caloric materials. Here, we have…
We have identified the ground state configurations of soft particles (interacting via inverse power potentials) confined between two hard, impenetrable walls. To this end we have used a highly reliable optimization scheme at {\it vanishing}…
Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness, however their analytical…
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…