Related papers: Determining phase transition using potential energ…
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…
Predicting solid-solid phase transitions remains a long-standing challenge in materials science. Solid-solid transformations underpin a wide range of functional properties critical to energy conversion, information storage, and thermal…
Classical Molecular Dynamics (MD) simulations are employed as a tool to investigate structural properties of ice crystals under several temperature and pressure conditions. All ice crystal phases are analyzed by means of a computational…
We present a thermodynamical investigation of the alpha-gamma transition of Ce using first principles calculation based on the combination of Density Functional Theory with Dynamical Mean Field Theory. First, the scheme allows for an…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
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 dynamics of phase transitions plays a crucial r\^ole in the so-called interface between high energy particle physics and cosmology. Many of the interesting results generated during the last fifteen years or so rely on simplified…
This work presents the numerical simulation of the melting process of a particle injected in a plasma jet. The plasma process is nowadays applied to produce thin coatings on metal mechanical components with the aim of improving the surface…
A Monte-carlo (MC) simulation procedure has been developed where the pair bond energies are allowed to take into account the various coordination numbers of surface atoms and the presence of adsorbates. The pair bond energies are calculated…
We report size-dependent melting of spherical copper nanoparticles embedded into silica matrix. Based on the temperature dependence of the surface plasmon resonance energy and its width we observe two distinct melting regimes. For particles…
Even--even nuclei in the $A\sim100$ mass region are investigated within the framework of the interacting boson model-1 ({IBM-1}). The study includes energy spectra and electric quadrupole transition properties of zirconium, molybdenum,…
We have analyzed the expressed manifestation of the anisotropy of surface energy density in the dynamics of ultrathin nanowires, which break up into disjointed clusters when annealed below their melting temperature. The breakup process is…
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…
Attempts to understand zero temperature phase transitions have forced physicists to consider a regime where the standard paradigms of condensed matter physics break down [1-4]. These quantum critical systems lack a simple description in…
We propose a method of describing a phase transition in a cell fluid model with pair interaction potential that includes repulsive and attractive parts. An exact representation of the grand partition function of this model is obtained in…
A 3-D numerical model of comet nuclei is presented. An implicit numerical scheme was developed for the thermal evolution of a spherical nucleus composed of a mixture of ice and dust. The model was tested against analytical solutions,…
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a universal signature based on the cluster's pair distribution…
We present a simple unifying model for crystallization and melting temperatures by showing that homogeneous nucleation and phase transformations driven by thickening of pre-existing surface layers are limiting conditions of the more general…
Three-dimensional icosahedral random tilings with rhombohedral cells are studied in the semi-entropic model. We introduce a global energy measure defined by the variance of the quasilattice points in the orthogonal space. The internal…
GeTe is a prototypical phase change material of high interest for applications in optical and electronic non-volatile memories. We present an interatomic potential for the bulk phases of GeTe, which is created using a neural network (NN)…