Pressure-induced changes in structural and dynamic properties of liquid Fe close to the melting line. An ab initio study

Journal of Physics. Condensed Matter : an Institute of Physics Journal
Miriam MarquésD J González

Abstract

The static and dynamic properties of liquid Fe at high pressure and temperature have been studied using an ab initio molecular dynamics method. We have focused on four thermodynamic states at pressures of 27, 42, 50 and 58 GPa for which x-ray scattering data are available. The calculated static structure shows very good agreement with the available experimental data, including an asymmetric second peak which becomes more marked with increasing pressure. The dynamical structure reveals the existence of propagating density fluctuations and the associated dispersion relation has also been determined. The relaxation mechanisms for the density fluctuations have been analyzed in terms of a model with two decay channels (fast and slow, respectively). We found that the thermal relaxation proceeds along the slow decaying channel whereas the fast one is that of the viscoelastic relaxation. The possible coupling between longitudinal and transverse excitation modes has been investigated by looking at specific signatures in two wavevector regions: the first one is located around the position of the main peak of the structure factor, qp, as suggested by the recently reported appearance of high frequency transverse waves in liquid Li under hi...Continue Reading

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Citations

Jul 8, 2017·Journal of Chemical Theory and Computation·Beatriz G Del RioEmily A Carter
Mar 13, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Beatriz G Del RioDavid J González
Jan 23, 2017·The Journal of Chemical Physics·B G Del RioD J González
May 15, 2020·Nature Communications·Keisuke NishidaKei Hirose
Jul 22, 2019·The Journal of Chemical Physics·Noël Jakse, Taras Bryk
Sep 10, 2018·The Journal of Chemical Physics·Beatriz G Del RioEmily A Carter
Jan 24, 2020·Journal of Physics. Condensed Matter : an Institute of Physics Journal·Beatriz G Del RioDavid J González

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