Transport properties of warm and hot dense iron from orbital free and corrected Yukawa potential molecular dynamics

2000, Universal viscosity growth in metallic melts at megabar pressures: the vitreous state of the Earth's inner core, Phys. Usp., 43, 493, 10.1070/pu2000v043n05abeh000682 1998, The viscosity of liquid iron at the physical conditions of the Earth's core, Nature, 392, 805, 10.1038/33905 2008, Viscosity estimates of liquid metals and warm dense matter using the Yukawa reference system, High Energy Density Phys., 4, 49, 10.1016/j.hedp.2007.11.001 1996, On the Reynolds number in laser experiments, Jpn. J. Appl. Phys., 35, 4516, 10.1143/jjap.35.4516 2000, Control of Rayleigh-Taylor instabilities in laser accelerated seeded targets, Laser Part. Beams, 18, 119, 10.1017/s0263034600181145 2013, Solid iron compressed up to 560 GPa, Phys. Rev. Lett., 111, 065501, 10.1103/physrevlett.111.065501 2006, Very-high-temperature molecular dynamics, Phys. Rev. E, 73, 016403, 10.1103/physreve.73.016403 2008, Orbital-free density functional theory for molecular structure calculations, Numer. Math. Theor. Meth. Appl., 1, 1 2012, Generalized-gradient-approximation noninteracting free-energy functionals for orbital-free density functional calculations, Phys. Rev. B, 86, 115101, 10.1103/physrevb.86.115101 2013, Nonempirical generalized gradient approximation free-energy functional for orbital-free simulations, Phys. Rev. B, 88, 161108, 10.1103/physrevb.88.161108 2014, Fast and accurate quantum molecular dynamics of dense plasmas across temperature regimes, Phys. Rev. Lett., 113, 155006, 10.1103/physrevlett.113.155006 2014, Accurate homogeneous electron gas exchange-correlation free energy for local spin-density calculations, Phys. Rev. Lett., 112, 076403, 10.1103/physrevlett.112.076403 1994, Thermodynamics of strongly coupled Yukawa systems near the one component plasma limit. I. Derivation of the excess energy, J. Chem. Phys., 101, 9876, 10.1063/1.467954 1981, Electron scattering by ionized impurities in semiconductors, Rev. Mod. Phys., 53, 745, 10.1103/revmodphys.53.745 2009, X-ray Thomson scattering in high energy density plasmas, Rev. Mod. Phys., 81, 1625, 10.1103/RevModPhys.81.1625 2014, Finite-temperature orbital-free DFT molecular dynamics: coupling Profess and Quantum Espresso, Comput. Phys. Commun., 185, 3240, 10.1016/j.cpc.2014.08.023 2009, Alternative ion-ion pair-potential model applied to molecular dynamics simulations of hot and dense plasmas: Al and Fe as examples, Phys. Rev. E, 79, 016402, 10.1103/physreve.79.016402 2014, Multi-average ion model for hot dense plasmas derived from finite temperature density-functional theory, High Energy Density Phys., 13, 40, 10.1016/j.hedp.2014.09.006 2011, Plasma screening effects on the atomic structure and radiative opacity of dense carbon plasmas based on the DLA model, High Energy Density Phys., 7, 54, 10.1016/j.hedp.2011.01.001 2011, Orbital-free molecular dynamics simulations of transport properties in dense-plasma uranium, High Energy Density Phys., 7, 155, 10.1016/j.hedp.2011.03.007 2011, Thermodynamic and kinetic properties of shocks in two-dimensional Yukawa systems, Phys. Rev. Lett., 118, 025001, 10.1103/PhysRevLett.118.025001 2016, Equation of state of dense plasmas with pseudoatom molecular dynamics, Phys. Rev. E, 93, 063206, 10.1103/physreve.93.063206 2015, Pseudoatom molecular dynamics, Phys. Rev. E, 91, 013104, 10.1103/physreve.91.013104 2008, Structure of strongly coupled multicomponent plasmas, Phys. Rev. E, 77, 056404, 10.1103/physreve.77.056404 2004, Reaction ensemble Monte Carlo technique and hypernetted chain approximation study of dense hydrogen, Phys. Rev. E, 69, 061204, 10.1103/physreve.69.061204 2007, Energy level broadening effect on the equation of state of hot dense Al and Au plasma, J. Phys. Condens. Matter, 19, 425204, 10.1088/0953-8984/19/42/425204 2015, Average-atom model combined with the hypernetted chain approximation applied to warm dense matter, Phys. Rev. E, 91, 033144, 10.1103/physreve.91.033114 1994, Light elements in the Earth's outer core: a critical review, Phys. Earth Planet. Inter., 85, 319, 10.1016/0031-9201(94)90120-1 2008, Core-mantle boundary heat flow, Nat. Geosci., 1, 25, 10.1038/ngeo.2007.44 2013, Melting of iron at Earth's inner core boundary based on fast X-ray diffraction, Science, 340, 464, 10.1126/science.1233514 2002, Iron under Earth's core conditions: liquid-state thermodynamics and high-pressure melting curve from ab initio calculations, Phys. Rev. B, 65, 165118, 10.1103/physrevb.65.165118 2002, Ab initio chemical potentials of solid and liquid solutions and the chemistry of the Earth's core, J. Chem. Phys., 14, 7120, 10.1063/1.1464121 2013, Ab initio equation of state of iron up to 1500 GPa, Phys. Rev. B, 87, 094102, 10.1103/physrevb.87.094102 2014, Transport coefficients and entropy-scaling law in liquid iron up to Earth-core pressures, J. Chem. Phys., 140, 114505, 10.1063/1.4868550 2011, The melting curves and entropy of iron under high pressure, J. Chem. Eng. Data, 56, 2063, 10.1021/je1010483 2010, Unified first principles description from warm dense matter to ideal ionized gas plasma: electron-ion induced friction, Phys. Rev. Lett., 104, 245001, 10.1103/physrevlett.104.245001 2012, Dynamic ionic clusters with flowing electron bubbles from warm to hot dense iron along the Hugoniot curve, Phys. Rev. Lett., 109, 175701, 10.1103/physrevlett.109.175701 2007, Yukawa monte carlo and orbital free molecular dynamics approaches for the equation of state and structural properties of hot dense matter, High Energy Density Phys., 3, 95, 10.1016/j.hedp.2007.02.005 2006, Structural and dynamical properties of hot dense matter by a Thomas-Fermi-Dirac molecular dynamics, Europhys. Lett., 75, 681, 10.1209/epl/i2006-10184-7 2013, Structure, equation of state, diffusion and viscosity of warm dense Fe under the conditions of giant planet core, New J. Phys., 15, 045003, 10.1088/1367-2630/15/4/045003 2014, Quantum molecular dynamics study of warm dense iron, Phys. Rev. E, 89, 023101, 10.1103/physreve.89.023101 2015, A higher-than-predicted measurement of iron opacity at solar interior temperatures, Nature, 517, 56, 10.1038/nature14048 2011, On the transport coefficients of hydrogen in the inertial confinement fusion regime, Phys. Plasmas, 18, 056306, 10.1063/1.3574902 1949, Equations of state of elements based on the generalized Fermi-Thomas theory, Phys. Rev., 75, 1561, 10.1103/physrev.75.1561 2008, Transferable local pseudopotentials for magnesium, aluminum and silicon, Phys. Chem. Chem. Phys., 10, 7109, 10.1039/b810407g W.R. Johnson , FORTRAN Program for Temperature-dependent Thomas-Fermi Atom, 2002 http://www.nd.edu/johnson/. 2002, First-principles computation of material properties: the ABINIT software project, Comput. Mater. Sci., 25, 478, 10.1016/s0927-0256(02)00325-7 2005, A brief introduction to the ABINIT software package, Z. Krist., 220, 558, 10.1524/zkri.220.5.558.65066 1998, Relativistic separable dual-space Gaussian pseudopotentials from H to Rn, Phys. Rev. B, 58, 3641, 10.1103/PhysRevB.58.3641 1997, Operator-splitting integrators for constant-temperature molecular dynamics, J. Chem. Phys., 106, 6102, 10.1063/1.473273 1987, Molecular Simulation of Liquids 2013, Orbital-free density-functional theory simulations of the dynamic structure factor of warm dense aluminum, Phys. Rev. Lett., 111, 175002, 10.1103/physrevlett.111.175002 2012, Numerical convergence of the self-diffusion coefficient and viscosity obtained with Thomas-Fermi-Dirac molecular dynamics, Phys. Rev. E, 85, 066701, 10.1103/physreve.85.066701 2007, Properties of hot dense plasmas by orbital-free molecular dynamics, Contrib. Plasma Phys., 47, 272, 10.1002/ctpp.200710037 2006, Influence of the electronic energy level broadening on the ionization of atoms in hot and dense plasmas: an average atom model demonstration, Phys. Plasmas, 13, 093301, 10.1063/1.2338023 2009, Ion structure in warm dense matter: benchmarking solutions of hypernetted-chain equations by first-principle simulations, Phys. Rev. E, 79, 010201, 10.1103/physreve.79.010201 2013, Effective ion-ion potentials in warm dense matter, High Energy Density Phys., 9, 178, 10.1016/j.hedp.2012.12.009 2004, Effective force fields for condensed phase systems from ab initio molecular dynamics simulation: a new method for force-matching, J. Chem. Phys., 120, 10896, 10.1063/1.1739396 2013, Effective ion-ion potentials in warm dense matter, High Energy Density Phys., 9, 178, 10.1016/j.hedp.2012.12.009 2016, First-principles study on equation of states and electronic structures of shock compressed Ar up to warm dense regime, J. Chem. Phys., 144, 124503, 10.1063/1.4943767 1994, Interatomic potentials from first-principles calculations, Europhys. Lett., 26, 583, 10.1209/0295-5075/26/8/005 2014, Coupling strength in Coulomb and Yukawa one-component plasmas, Phys. Plasmas, 21, 113704, 10.1063/1.4900625 2013, Partial ionization in dense plasmas: comparisons among average-atom density functional models, Phys. Rev. E, 87, 063113, 10.1103/physreve.87.063113