Related papers: Relating melting trends and elasticity in simple m…
Freezing of simple liquid metals and the relative stabilities of competing crystalline solids are investigated using thermodynamic perturbation theory, the interactions between ions being modeled by effective pair potentials derived from…
New interatomic potentials describing defects, plasticity and high temperature phase transitions for Ti are presented. Fitting the martensitic hcp-bcc phase transformation temperature requires an efficient and accurate method to determine…
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…
Recently, we developed a method to construct polynomial interatomic potentials from ab-initio calculations in order to accurately describe laser excited solids [PRL 124, 085501 (2020)]. However, ab-initio methods, and therefore analytical…
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…
The alkali halides have been studied very frequently for their simple structures and interesting properties, for example, the high-pressure induced transition$^1$. There are several successful models that can be employed. The most famous…
We study the electronic properties (density of states, conductivity and thermopower) of some nearly--free--electron systems: the liquid alkali metals and two liquid alloys, Li-Na and Na-K. The study has been performed within 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…
Atomic scale simulations at finite temperature are an ideal approach to study the thermodynamic properties of magnetic transition metals. However, the development of interatomic potentials explicitly taking into account magnetic variables…
Laser ablation is often explained by a two-temperature model (TTM) with different electron and lattice temperatures. To realize a classical molecular dynamics simulation of the TTM, we propose an extension of the embedded atom method to…
We investigate the structural and dynamical properties of binary aluminum-titanium liquid metallic alloys, as a function of temperature and composition. We make use of MD-simulations, using a transferable machine-learning potential…
A comprehensive, critical study of the vibrational, thermodynamic and thermoelastic properties of bcc iron is presented, using well established semi-empirical embedded-atom method potentials available in the literature. Classical molecular…
This paper presents a broad theoretical and simulation study of the high temperature behavior of crystalline alkali halide surfaces typified by NaCl(100), of the liquid NaCl surface near freezing, and of the very unusual partial wetting of…
The equations of state at room temperature as well as the energies of crystal structures up to pressures exceeding 100 GPa are calculated for Na and K . It is shown that the allowance for generalized gradient corrections (GGA) in the…
We report a study on the static and dynamic properties of several liquid 5$d$ transition metals at thermodynamic conditions near their respective melting points. This is performed by resorting to ab initio molecular dynamics simulations in…
In order to study the performance of interatomic potentials and their reliability at higher pressures, the phase diagram of four different embedded-atom type potential models of iron is compared. The calculations were done by the nested…
Interatomic potentials approximate the potential energy of atoms as a function of their coordinates. Their main application is the effective simulation of many-atom systems. Here, we review empirical interatomic potentials designed to…
Interatomic potentials have been widely used in atomistic simulations such as molecular dynamics. Recently, frameworks to construct accurate interatomic potentials that combine a systematic set of density functional theory (DFT)…
We first present a comparative analysis of temperature evolution of the excess thermodynamic potentials (state functions), the enthalpy $\Delta H$, entropy $\Delta S$ and Gibbs free energy $\Delta \Phi$, determined for \textit{i})…
Machine learning interatomic potentials (MLIPs) are routinely used to model diverse atomistic phenomena, yet parameterizing them to accurately capture solid-state phase transformations remains difficult. We present error metrics and…