相关论文: Melting curve of face-centred-cubic nickel from fi…
First principles calculations based on density functional theory, both with the local density approximation (LDA) and with generalised gradient corrections (GGA), and the projector augmented wave method, have been used to simulate solid and…
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 present an improved first-principles description of melting under pressure based on thermodynamic integration comparing Density Functional Theory (DFT) and quantum Monte Carlo (QMC) treatments of the system. The method is applied to…
The melting curve of pure silica (SiO$_2$) was determined using {\it ab initio} density functional theory together with the solid-liquid coexisting approach, thermodynamic integration and the Z method. The melting curves are consistent with…
The high-pressure melting curves of metals provide simple and useful tests for theories of melting, as well as important constraints for the modeling of planetary interiors. Here, we present an experimental technique that reveals the latent…
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…
Melting experiments require rapid data acquisition due to instabilities of the molten sample and optical drifting due to the high required laser power. In this work, the melting curve of zirconium has been determined for the first time up…
The melting point of silicon in the cubic diamond phase is calculated using the random phase approximation (RPA). The RPA includes exact exchange as well as an approximate treatment of local as well as non-local many body correlation…
The melting of silicon carbide has been studied at pressures 5-8 GPa and temperatures up to 3300 K. It has been found that SiC melts congruently, and its melting curve has negative slope of -44 +/- 4 K/GPa.
Melting is a high temperature process that requires extensive sampling of configuration space, thus making melting temperature prediction computationally very expensive and challenging. Over the past few years, I have built two methods to…
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…
The high pressure and high temperature phase diagram of Ta has been studied in a laser-heated diamond-anvil cell (DAC) using x-ray diffraction measurements up to 52 GPa and 3800 K. The melting was observed at nine different pressures, being…
The melting and crystallization of Al50Ni50} are studied by means of molecular dynamics computer simulations, using a potential of the embedded atom type to model the interactions between the particles. Systems in a slab geometry are…
Understanding the behavior of molecular systems under pressure is a fundamental problem in condensed matter physics. In the case of nitrogen, the determination of the phase diagram and in particular of the melting line, are largely open…
The melting curve and fluid equation of state of carbon dioxide have been determined under high pressure in a resistively-heated diamond anvil cell. The melting line was determined from room temperature up to $11.1\pm0.1$ GPa and $800\pm5$…
We report the measurements of the thermal conductivity ($\kappa$) of iron (Fe) and nickel (Ni) at high pressures and high temperatures. $\kappa$ values are estimated from the temperature measurements across the sample surface in a laser…
We report a combined experimental and theoretical study of the melting curve and the structural behavior of vanadium under extreme pressure and temperature. We performed powder x-ray diffraction experiments up to 120 GPa and 4000 K,…
It is claimed that all of the pressure scales of the reported melting curves derived by diamond anvil cell experiments require a correction which takes into account the pressure thermal shift, where vanadium is an illustrative example. The…
The precision of melting curve measurements using laser-heated diamond anvil cell (LHDAC) is largely limited by the correct and reliable determination of the onset of melting. We present a novel image analysis of speckle interference…
The phase diagram of Zn has been explored up to 140 GPa and 6000 K, by combining optical observations, x-ray diffraction, and ab-initio calculations. In the pressure range covered by this study, Zn is found to retain a hexagonal…