相关论文: Analysis of Dislocation Mechanism for Melting of E…

The prediction of the melting curve of metals by extrapolation to high pressures and temperatures based on the Lindemann-Gilvarry criterion (LG) assuming harmonic Debye solid is presented. The LG formulation uses the bulk modulus B and its…

The melting of elemental solids is modelled as a dislocation-mediated transition on a lattice. Statistical mechanics of linear defects is used to obtain a new relation between melting temperature, crystal structure, atomic volume, and shear…

Although usually considered as a technique for predicting electron states in dense plasmas, atom-in-jellium calculations can be used to predict the mean displacement of the ion from its equilibrium position in colder matter, as a function…

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…

We present a theory of the melting of elemental solids as a dislocation-mediated phase transition. We model dislocations near melt as non-interacting closed strings on a lattice. In this framework we derive simple expressions for the…

Determining the melting curves of materials up to high pressures has long been a challenge experimentally and theoretically. A large class of materials, including most metals, has been shown to exhibit hidden scale invariance, an…

We model the density dependence of the Gruneisen parameter as gamma(rho) = 1/2 + gamma_1/rho^{1/3} + gamma_2/rho^{q}, where gamma_1, gamma_2, and q>1 are constants. This form is based on the assumption that gamma is an analytic function of…

Melting is analyzed dynamically as a problem of localization at a liquid-solid interface. A Lindemann-like criterion of melting is derived in terms of particular vibrational amplitudes, which turn out to equal a universal quotient (about…

Group I elements - alkali metals Li, Na, K, Rb and Cs - are examples of simple metals with one s electron in the valence band. Under pressure these elements display unusually complex structural behaviour transforming from close-packed to…

Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the…

Iron represents the principal constituent of the Earth's core, but its high-pressure melting diagram remains ambiguous. Here we present a simple analytical approach to predict the melting properties of iron under deep-Earth conditions. In…

An analytic model of the shear modulus applicable at temperatures up to melt and at all densities is presented. It is based in part on a relation between the melting temperature and the shear modulus at melt. Experimental data on argon are…

Dislocation velocities and mobilities are studied by Molecular Dynamics simulations for edge and screw dislocations in pure aluminum and nickel, and edge dislocations in Al-2.5%Mg and Al-5.0%Mg random substitutional alloys using EAM…

Solidification as a first order phase transition is described in the Landau theory by the same equation as tricritical phenomena. Here, the solidification or melting temperature against pressure curve is modelled to end at a tricritical…

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…

We discus existent conflicts between experimentally measured and theoretically calculated melting curves of Mo, Ta, and W. By assuming that vacancy formation plays a fundamental role in the melting process, an explanation for the measured…

We present a simple, fast, and reliable method to compute the melting curves of materials with ab initio molecular dynamics. It is based on the two-phase thermodynamic model of [Lin et al., J. Chem. Phys. 119, 11792 (2003)] and its improved…

Aluminum-Copper (Al-Cu) alloys are essential materials for weight reduction critical structures in the aerospace and automotive industries, yet achieving their maximum ultrahigh-strength potential remains limited by nanoscale defect control…

The melting of Al clusters in the size range 49 <= N <= 62 has been studied using two model interatomic potentials. The results for the two models are significantly different. The glue potential exhibits a smooth relatively featureless heat…