相关论文: Exploring the behavior of vanadium under high-pres…
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…
We present molecular dynamics simulations of the thermodynamic melting transition of a bcc metal, vanadium using the Finnis-Sinclair potential. We studied the structural, transport and energetic properties of slabs made of 27 atomic layers…
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…
Compared to other body-centered cubic (bcc) transition metals Nb has been the subject of fewer compression studies and there are still aspects of its phase diagram which are unclear. Here, we report a combined theoretical and experimental…
Recent reports of the melting curve of sodium at high pressure have shown that it has a very steep descent after a maximum of around 1000K at 31 GPa. This is not due to a phase transition. According to the Lindemann criterion, this…
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…
Under high pressure, the group-VB transition metals vanadium (V) and niobium (Nb) exhibit simple crystal structures but complex physical behaviors, such as anomalous compression-induced softening and heating-induced hardening (CISHIH).…
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 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…
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…
The pressure-induced transition of vanadium from BCC to rhombohedral structures is unique and intriguing among transition metals. In this work, the stability of these phases is revisited by using density functional theory. At finite…
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 $800\pm5$…
The complexity of strongly correlated electron physics in vanadium dioxide is exemplified as its rich phase diagrams of all kinds, which in turn shed light on the mechanisms behind its various phase transitions. In this work, we map out the…
Experiments and computer simulations have shown that the melt-ing temperature of solid hydrogen drops with pressure above about 65 GPa, suggesting that a liquid state might exist at low temperatures. It has also been suggested that this low…
Recent experiments have obtained the melting line of sodium up to pressures of about 130 GPa, finding that the melting line from the {\em bcc} phase reaches a maximum at a temperature of {\em c.a.} 1000 K and a pressure of 31 GPa, and at…
We present a combined theoretical and experimental study of the high-pressure behavior of thallium. X-ray diffraction experiments have been carried out at room temperature up to 125 GPa using diamond-anvil cells, nearly doubling the…
We report ab initio calculations of the melting curve and Hugoniot of molybdenum for the pressure range 0-400 GPa, using density functional theory (DFT) in the projector augmented wave (PAW) implementation. We use the ``reference…
We present molecular dynamics simulations of the homogeneous (mechanical) melting transition of a bcc metal, vanadium. We study both the nominally perfect crystal as well as one that includes point defects. According to the Born criterion,…
We present computer simulations of liquid and solid phases of condensed methane at pressures below 25 GPa, between 150 and 300 K, where no appreciable molecular dissociation occurs. We used molecular dynamics (MD) and metadynamics…
We performed first-principles molecular dynamics calculations for lithium using the projector augmented waves method and the generalized gradient approximation as exchange-correlation energy. The melting curve of lithium was computed using…