Related papers: Melting of MgO studied using a multicanonical ense…
We propose a first principle computation of the equilibrium thermodynamics of simple fragile glasses starting from the two body interatomic potential. A replica formulation translates this problem into that of a gas of interacting…
We study the Hamiltonian Mean Field (HMF) model, a system of $N$ fully coupled particles, in the microcanonical ensemble. We use the previously obtained free energy in the canonical ensemble to derive entropy as a function of energy, using…
The melting of a binary system of charged particles confined in a {\it quasi}-one-dimensional parabolic channel is studied through Monte Carlo simulations. At zero temperature the particles are ordered in parallel chains. The melting is…
Methanol-water liquid mixtures have been investigated by high-energy synchrotron X-ray and neutron diffraction at low temperatures. We are thus able to report the first complete sets of both X-ray and neutron weighted total scattering…
A dimer of bound atoms cannot melt, only dissociate. Bulk metals show a well defined first order transition between their solid and liquid phases. The appearance of the melting transition is explored for increasing clusters sizes via the…
First principle calculations have been performed to understand the experimentally observed size sensitive variations in the characteristics of heat capacities of gallium clusters [G. A. Breaux {\it et. al.} J. Am. Chem. Soc., {\bf 126},…
We study the melting transition in crystals of rare gas Ar, Xe, and Kr by the use of extensive Monte Carlo simulations with the Lennard-Jones potential. The parameters of this potential have been deduced by Bernardes in 1958 from…
We calculate the temperature-dependent magnetoelectric response of Cr2O3 from first principles. The form of the dominant magnetoelectric coupling is determined using symmetry arguments, its strength is found using ab initio methods, and the…
We propose a general formula for the melting temperature of metals in terms of electronic mass, electronic number, and nearest-neighbor lattice distance. We derive it from the instability of the transverse phonon in the solid phase, using…
Melting behaviors of defective crystals under extreme conditions are theoretically investigated using the statistical moment method. In our theoretical model, heating processes cause missing atoms or vacancies in crystal structures via…
An ab initio study of magnetic exchange interactions in antiferromagnetic and strongly correlated 3d transition metal monoxides is presented. Their electronic structure is calculated using the local self-interaction correction approach,…
We demonstrate that the multicanonical approach is not restricted to Monte Carlo simulations, but can also be applied to simulation techniques such as molecular dynamics, Langevin, and hybrid Monte Carlo algorithms. The effectiveness of the…
Molecular dynamics simulation is used to study the time-scales involved in the homogeneous melting of a superheated crystal. The interaction model used is an embedded-atom model for Fe developed in previous work, and the melting process is…
We describe a technique for constraining macroscopic fluctuations in thermodynamic variables well-suited for Monte Carlo (MC) simulations of multiphase equilibria. In particular for multicomponent systems this amounts to a statistical…
Solid-solution strengthening results from solutes impeding the glide of dislocations. Existing theories of strength rely on solute-dislocation interactions, but do not consider dislocation core structures, which need an accurate treatment…
We perform first-principles calculations of multiferroic Ca$_3$CoMnO$_6$ and evaluate the exchange coupling constants using the Green's function method. We clarify the effect of intra-chain and inter-chain exchange interactions on magnetic…
Aggregation transitions in disordered mesoscopic systems play an important role in several areas of knowledge, from materials science to biology. The lack of a thermodynamic limit in systems that are intrinsically finite makes the…
We present a study on the melting dynamics of neighbouring ice bodies by means of idealised simulations, focusing on collective effects, with the goal of obtaining fundamental insight into how collective interactions influence the melting…
A generic method to estimate the relative feasibility of formation of high entropy compounds in a single phase, directly from first principles, is developed. As a first step, the relative formation abilities of 56 multi-component, AO,…
Density functional theory has demonstrated remarkable predictive power in calculating magnetic properties at zero temperature. At finite temperatures, thermally excited phonons may affect magnetism. Efficient ab-initio methods to calculate…