Bulletin of the American Physical Society
APS March Meeting 2018
Volume 63, Number 1
Monday–Friday, March 5–9, 2018; Los Angeles, California
Session Y38: Materials in Extremes: Warm Dense MatterFocus Session
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Sponsoring Units: DCOMP GSCCM DMP Chair: Lorin Benedict, Lawrence Livermore National Laboratory Room: LACC 501A |
Friday, March 9, 2018 11:15AM - 11:51AM |
Y38.00001: MaRIE: Matter-Radiation Interactions in Extremes Capability and Fulfilling the Requirements of Future Multi-Scale Materials Modeling Invited Speaker: Cris Barnes DOE and NNSA have a mission need for flexible, reduced-cost product-based solutions to materials through accelerated qualification, certification, and assessment. Development and especially life-cycle certification of such solutions requires predictive capability of material’s production and performance. The science challenge lies between the nanoscale and the integral device scale, at the middle or "mesoscale" where interfaces, defects, and microstructure determine the performance. What is the future of multi-scale materials modeling, enabled by exascale and beyond computing, and how do we challenge that modeling to ensure it is effective? Experimental data of high fidelity and resolution in both time and space are necessary to discover the right mechanisms to model, validate and calibrate models in codes. Achieving this capability requires taking advantage of the on-going revolution in coherent imaging of non-periodic features and using scattering off periodic structures. These imaging techniques require a coherent x-ray source, brilliant and high repetition rate, with high energy to see into and through the mesoscale. The Matter-Radiation Interactions in Extremes (MaRIE) Project is intended to deliver such capability through a very-high-energy X-ray free electron laser. |
Friday, March 9, 2018 11:51AM - 12:03PM |
Y38.00002: Interfacial Mixing in Warm Dense Matter with a Multiphysics Kinetic Model Jeff Haack, Michael Murillo, Cory Hauck We have extended a recently developed multispecies, multitemperature BGK model [Haack et al., J. Stat. Phys., 168, (2017)] to include multiphysics capabilities that enable modeling of a wider range of physical conditions. We have included an atomic ionization model, accurate collision physics across coupling regimes, self-consistent electric fields, and degeneracy in the electronic screening. We apply the model to a warm dense matter scenario in which the ablator-fuel interface of an inertial confinement fusion target is heated, similar to the recent molecular dynamics study in [Stanton et al., submitted to PRX], but for larger length and time scales and for much higher temperatures. We observe hydrogen from the ablator material jetting into the fuel during the early stages of the implosion and compare the relative size of various diffusion components that drive this process. We also examine kinetic effects, such as anisotropic distributions and velocity separation, in order to determine when this problem can be described with a hydrodynamic model. |
Friday, March 9, 2018 12:03PM - 12:15PM |
Y38.00003: Copper Hugoniot and Release Measurements to 2.6 TPa on Z Michael Furnish, Thomas Haill We conducted three Hugoniot and release experiments on copper on the Z machine at Hugoniot stress levels of 0.34 and 2.6 TPa, using two-layer copper/aluminum impactors traveling at 8 and 27 km/s and Z-quartz windows. Velocity histories were recorded for 4 samples of different thicknesses and 5 locations on the flyer plate (3 and 4 for the first two experiments). On-sample measurements provided Hugoniot points (via transit time) and partial release states (via Z-quartz wavespeed). Fabrication of the impactor required thick plating and several diamond-machining steps. The lower-pressure test was planned as a 2.5 TPa test, but a failure on the Z machine degraded its performance; however, these results corroborated earlier Cu data in the same stress region. The second test suffered from significant flyer plate bowing, but the third did not. The Hugoniot data are compared with the Al'tshuler/Nellis nuclear-driven data, other data from Z and elsewhere, and representative Sesame models. |
Friday, March 9, 2018 12:15PM - 12:27PM |
Y38.00004: Abstract Withdrawn
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Friday, March 9, 2018 12:27PM - 12:39PM |
Y38.00005: Stopping Power of Warm Dense Matter from TDDFT-Ehrenfest Molecular Dynamics Attila Cangi, Daniel Jensen, Andrew Baczewski Recent experimental advances enabled the precise measurement of the stopping power of fusion products in warm dense matter. We assess the ability of real-time time-dependent density functional theory to reproduce these results. Our approach facilitates the prediction of the stopping power in future experiments from first principles and advances our empirical and phenomenological understanding of transport properties in this technologically challenging thermodynamic regime. |
Friday, March 9, 2018 12:39PM - 12:51PM |
Y38.00006: Computing Optical Conductivities of Warm Dense Matter with Time-Dependent Density Functional Theory Daniel Jensen, Andrew Baczewski, Attila Cangi, Stephanie Hansen In magnetized liner inertial fusion (MagLIF), matter is subjected to 10-30 T magnetic fields that are then flux compressed to strengths greater than 1 kT [Slutz et al, Phys. Rev. Lett. 108, 025003 (2012)]. The determination of optical and transport properties for warm dense matter in such extreme fields is of vital importance to experimental design. We show how time-dependent density functional theory can be used to extract optical conductivities in and beyond the linear response regime. Building on work studying scalar linear perturbations to warm dense matter [Baczewski et al., Phys. Rev. Lett. 116, 115004 (2016)], we present the necessary theoretical modifications as well as some preliminary results. |
Friday, March 9, 2018 12:51PM - 1:03PM |
Y38.00007: Electron-ion spatiotemporal relaxation behavior of laser heated iron nano-foil studied by time resolved XANES and ab-initio simulations Amalia fernandez, Tadashi Ogitsu, Alfredo Correa, Sebastien Hamel, Kyle Engelhorn, Ben Barbrel, David Prendergast, Sri Chaitanya Das Pemmaraju, Philip Heimann, Roger Falcone, Jon Eggert, Yuan Ping Thermophysical properties such as specific heat, electron-phonon coupling, thermal conductivity under electron-ion non-equilibrium condition in warm dense matter regime (T ~ a few eV) are largely unknown mainly because of the lack of well-established experimental methods. In recent years, significant progresses have been made in both theoretical and experimental techniques that allow us to access to such information. In this presentation, we will discuss an experiment using time resolved XANES that allows us to extract sufficient information for constraining the thermophysical properties of our interest, where ab-initio derived two-temperature model is used to simulate the spatiotemporal electron-ion relaxation behavior of nano-meter thin iron foil that is exposed to femto second laser pulse, which in turn is used to simulate temporal behavior of XANES spectrum. Importance of the choices of geometrical design of target as well as corresponding laser fluece will also be discussed in detail. |
Friday, March 9, 2018 1:03PM - 1:15PM |
Y38.00008: Transport properties of binary and ternary assymetric warm dense plasma mixtures modeled by orbital-free DFT molecular dynamic Alexander White, Lee Collins, Joel Kress, Christopher Ticknor, Jean Clerouin, Philippe Arnault, Nicolas Desbiens We calculate concentration dependent transport properties of assymetric warm dense plasma mixtures at pressure-temperature equilibrium. Orbital-free density functional theory based molecular dynamics (OFMD) simulations are used to accurately determine these transport properties from first principles. We compare our results to a more approximate pseudo-ion in jellium model. Results demonstrate that small concentrations of heavy elements have a drastic effect on light element transport. Crossover behavior from kinetic to correlated regimes is also shown. Hydrogen over-correlation, due to the heavy element, translates into a strong enhancement of nuclear reactions which is evidenced by the calculation of the H factor using the Widom expansion. Additionally, results from simulations of ternary mixtures will be presented. |
Friday, March 9, 2018 1:15PM - 1:27PM |
Y38.00009: Abstract Withdrawn
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Friday, March 9, 2018 1:27PM - 1:39PM |
Y38.00010: Abstract Withdrawn
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Friday, March 9, 2018 1:39PM - 1:51PM |
Y38.00011: First-Principles Calculations of X-ray Thomson Scattering Spectrum of Warm Dense Matter Chongjie Mo, Zhenguo Fu, Wei Kang, Ping Zhang, X.T. He Through the perturbation formula of time-dependent density functional theory (TDDFT) broadly employed in the calculation of solids, we provide a first-principles calculation of the electronic dynamic structure factor in warm dense region. |
Friday, March 9, 2018 1:51PM - 2:03PM |
Y38.00012: Prediction of a new class of group 14 inclusion compounds encapsulating noble gases Enshi Xu, Hanyu Liu, Yuanfei Bi, Timothy Strobel, Tianshu Li Group 14 elements (Si, Ge, Sn) exhibit a complex potential energy landscape and thus a vast array of allotropes emerge under extreme conditions. Employing density functional theory and molecular dynamics (MD) simulations, we predicted a new class of inclusion-type compounds of group 14 elements as host and noble gases (NG) as guest. The new compounds are structural analogs to the high-pressure phases of methane hydrate, a.k.a. “filled ices”. The stability of the compounds quickly increases with both the size of host and guest-host interaction. In particular, some Sn-NG systems are predicted to be thermodynamically stable. Our MD simulations show the crystallization of these compounds is kinetically favorable from the liquid of host in the presence of NG, as NG is found to induce a local ordering of liquid that structurally matches the compounds. To strengthen our conclusion, we have also employed high-level quantum chemistry calculations to examine the fundamental guest-host interaction, which allows further validating our predictions. Our study thus suggests a viable experimental route for synthesis under high pressure and high temperature. Experimental validation of our prediction is currently being carried out. |
Friday, March 9, 2018 2:03PM - 2:15PM |
Y38.00013: Non-empirical Semi-local Free-Energy Density Functional for Warm Dense Matter Valentin Karasiev, James Dufty, Sam Trickey Realizing the potential for predictive density functional calculations of warm dense matter |
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