arXiv subjects

Ioan B Magdău

Publications and source records attributed to Ioan B Magdău.

3 recordsLinked to original sources

arXiv2017

A simple thermodynamic model for the hydrogen phase diagram

We describe a classical thermodynamic model that reproduces the main features of the solid hydrogen phase diagram. In particular, we show how the general structure types that are found by electronic structure calculations and the quantum nature of the protons can also be understood from a classical viewpoint. The model provides a picture not only of crystal structure, but also for the anomalous melting curve and insights into isotope effects, liquid metallisation and InfraRed activity. The existence of a classical picture for this most quantum of condensed matter systems provides a surprising extension of the correspondence principle of quantum mechanics, in particular the equivalent effects of classical and quantum uncertainty.

cond-mat.dis-nn↗

arXiv2015

Theory of high pressure hydrogen, made simple

Phase I of hydrogen has several peculiarities. Despite having a close-packed crystal structure, it is less dense than either the low temperature Phase II or the liquid phase. At high pressure, it transforms into either phase III or IV, depending on the temperature. Moreover, spectroscopy suggests that the quantum rotor behaviour disappears with pressurisation, without any apparent phase transition. Here we present a simple thermodynamic model for this behaviour based on packing atoms and molecules and discuss the thermodynamics of the phase boundaries. We also report first principles molecular dynamics calculations for a more detailed look at the same phase transitions.

physics.comp-ph↗

arXiv2013

High Temperature Raman analysis of Hydrogen Phase IV from Molecular Dynamics

We extend our previous studies on phase IV of solid hydrogen by employing larger cells and k-sampling. We show that uncorrelated hexagonal rotations in the weakly bounded G"-layers are needed to account for the experimentally measured Raman spectrum. In large simulations we find no evidence of proton diffusion or layer fluctuations, which we believe are the result of finite size effects. In calculations at higher pressures (above 400 GPa) we identify a new possible candidate for phase IV. We, finally, proposed a revised phase diagram based on our previous and present results.

cond-mat.mtrl-sci↗