0000000000610402
AUTHOR
Michele Parrinello
showing 6 related works from this author
Microscopic Origins of the Anomalous Melting Behavior of Sodium under High Pressure
2012
X-ray diffraction experiments have shown that sodium exhibits a dramatic pressure-induced drop in melting temperature, which extends from 1000 K at ~30 GPa to as low as room temperature at ~120 GPa. Despite significant theoretical effort to understand the anomalous melting, its origins are still debated. In this work, we reconstruct the sodium phase diagram by using an ab initio quality neural-network potential. Furthermore, we demonstrate that the reentrant behavior results from the screening of interionic interactions by conduction electrons, which at high pressure induces a softening in the short-range repulsion.
Nucleation mechanism for the direct graphite-to-diamond phase transition
2011
Graphite and diamond have comparable free energies, yet forming diamond from graphite is far from easy. In the absence of a catalyst, pressures that are significantly higher than the equilibrium coexistence pressures are required to induce the graphite-to-diamond transition. Furthermore, the formation of the metastable hexagonal polymorph of diamond instead of the more stable cubic diamond is favored at lower temperatures. The concerted mechanism suggested in previous theoretical studies cannot explain these phenomena. Using an ab initio quality neural-network potential we performed a large-scale study of the graphite-to-diamond transition assuming that it occurs via nucleation. The nucleat…
First-principles study of nitrogen doping in cubic and amorphous Ge2Sb2Te5
2011
We investigated the structural, electronic and vibrational properties of amorphous and cubic Ge(2)Sb(2)Te(5) doped with N at 4.2 at.% by means of large scale ab initio simulations. Nitrogen can be incorporated in molecular form in both the crystalline and amorphous phases at a moderate energy cost. In contrast, insertion of N in the atomic form is very energetically costly in the crystalline phase, though it is still possible in the amorphous phase. These results support the suggestion that N segregates at the grain boundaries during the crystallization of the amorphous phase, resulting in a reduction in size of the crystalline grains and an increased crystallization temperature.
Ab initioquality neural-network potential for sodium
2010
An interatomic potential for high-pressure high-temperature (HPHT) crystalline and liquid phases of sodium is created using a neural-network (NN) representation of the ab initio potential energy surface. It is demonstrated that the NN potential provides an ab initio quality description of multiple properties of liquid sodium and bcc, fcc, cI16 crystal phases in the P-T region up to 120 GPa and 1200 K. The unique combination of computational efficiency of the NN potential and its ability to reproduce quantitatively experimental properties of sodium in the wide P-T range enables molecular dynamics simulations of physicochemical processes in HPHT sodium of unprecedented quality.
Proton transfer through the water gossamer.
2013
International audience; The diffusion of protons through water is understood within the framework of the Grotthuss mechanism, which requires that they undergo structural diffusion in a stepwise manner throughout the water network. Despite long study, this picture oversimplifies and neglects the complexity of the supramolecular structure of water. We use first-principles simulations and demonstrate that the currently accepted picture of proton diffusion is in need of revision. We show that proton and hydroxide diffusion occurs through periods of intense activity involving concerted proton hopping followed by periods of rest. The picture that emerges is that proton transfer is a multiscale an…
Microscopic origins of the anomalous melting behaviour of high-pressure sodium
2011
Recent experiments have shown that sodium, a prototype simple metal at ambient conditions, exhibits unexpected complexity under high pressure. One of the most puzzling phenomena in the behaviour of dense sodium is the pressure-induced drop in its melting temperature, which extends from 1000 K at ~30GPa to as low as room temperature at ~120GPa. Despite significant theoretical effort to understand the anomalous melting its origins have remained unclear. In this work, we reconstruct the sodium phase diagram using an ab-initio-quality neural-network potential. We demonstrate that the reentrant behaviour results from the screening of interionic interactions by conduction electrons, which at high…