相关论文: Melting of MgO studied using a multicanonical ense…
The first-order phase transitions and related thermodynamics properties are primary concerns of materials sciences and engineering. In traditional atomistic simulations, the phase transitions and the estimation of their thermodynamic…
The thermodynamic behavior of calcium oxide (\ce{CaO}) under high temperature and pressure conditions is critical for understanding the physics of planetary interiors. This study employs molecular dynamics (MD) simulations, including both…
First principles calculations based on density functional theory, with generalised gradient corrections and ultrasoft pseudopotentials, have been used to simulate solid and liquid aluminium in direct coexistence at zero pressure.…
We extend our analysis of holographic meson dissociation in the presence of an intense magnetic field. In addition to the previously known critical temperature above which the mesons melt, we found that for certain magnetic field…
We propose a simple scheme to construct composition-dependent interatomic potentials for multicomponent systems that when superposed onto the potentials for the pure elements can reproduce not only the heat of mixing of the solid solution…
We propose a modification of the embedded-atom method-type potential aiming at reconciling simulated melting and ground-state properties of metals by means of classical molecular dynamics. Considering titanium, magnesium, gold, and platinum…
At low pressure, free surfaces play a crucial role in the melting transition. Under pressure, the surface of the sample is acted upon by some pressure transmitting medium. To examine the effect of this medium on melting, we performed Monte…
We report microcanonical Monte Carlo simulations of melting and superheating of a generic, Lennard-Jones system starting from the crystalline phase. The isochoric curve, the melting temperature $T_m$ and the critical superheating…
The magnetic properties of the transition metal monoxides MnO and NiO are investigated at equilibrium and under pressure via several advanced first-principles methods coupled with Heisenberg Hamiltonian MonteCarlo. The comparative…
Mg-based alloys are industrially used for structural applications, both as solid solutions alloys and as composites containing intermetallic compounds. However, a further development in terms of mechanical properties requires the…
We combine two first-principles computer simulation techniques, path integral Monte-Carlo and density functional theory molecular dynamics, to determine the equation of state of magnesium oxide in the regime of warm dense matter, with…
We present a novel implementation of the parallel tempering Monte Carlo method in a multicanonical ensemble. Multicanonical weights are derived by a self-consistent iterative process using a Boltzmann inversion of global energy histograms.…
The melting curve of aluminium has been determined from 0 to ~150 GPa using first principles calculations of the free energies of both the solid and liquid. The calculations are based on density functional theory within the generalised…
Based on DC magnetization measurements, the temperature dependencies of the trapped magnetic field have been calculated for two MgB2 samples prepared by two different techniques: the high-pressure sintering and the hot pressing.…
Although the melting temperature, $T_{m}$, of a solid can be calculated based on first-principles molecular dynamics (FP-MD) simulations, systematic assessments of the accuracy of the resulting values have not yet been reported. FP-MD…
Structural, dynamical, bonding, and electronic properties of water molecules around a soluted methane molecule are studied from first principles. The results are compatible with experiments and qualitatively support the conclusions of…
In this work we extend the applicability of the microcanonical ensemble simulation method, originally proposed to study the Ising model (A. H\"uller and M. Pleimling, Int. Journal of Modern Physics C, 13, 947 (2002),…
We investigate the melting behavior of calcium oxide (CaO) under extreme conditions, a problem that remains poorly constrained due to experimental limitations despite its relevance for geophysical and technological applications. We develop…
A general theory for the melting of two dimensional solids explaining the universal and non-universal properties is an open problem up to date. Although the celebrated KTHNY theory have been able to predict the critical properties of the…
An analytic representation of the short-range repulsion energy in ionic systems is described that allows for the fact that ions may change their size and shape depending on their environment. This function is extremely efficient to evaluate…