# Directional Sensitivity In Light-Mass Dark Matter Searches With Single-Electron Resolution Ionization Detectors [CL]

We present a method for using solid state detectors with directional sensitivity to dark matter interactions to detect low-mass Weakly Interacting Massive Particles (WIMPs) originating from galactic sources. In spite of a large body of literature for high-mass WIMP detectors with directional sensitivity, there is no available technique to cover WIMPs in the mass range <1 GeV. We argue that single-electron resolution semiconductor detectors allow for directional sensitivity once properly calibrated. We examine commonly used semiconductor material response to these low-mass WIMP interactions.

F. Kadribasic, N. Mirabolfathi, K. Nordlund, et. al.
Fri, 17 Mar 17
32/50

# ENDOR study of nitrogen hyperfine and quadrupole tensors in vanadyl porphyrins of heavy crude oil [CL]

We report the observation of pulsed electron-nuclear double resonance (ENDOR) spectrum caused by interactions of the nitrogen nuclei 14N with the unpaired electron of the paramagnetic vanadyl complexes VO2+ of vanadyl porphyrins in natural crude oil. We provide detailed experimental and theoretical characterization of the nitrogen hyperfine and quadrupole tensors.

I. Gracheva, M. Gafurov, G. Mamin, et. al.
Tue, 21 Feb 17
29/70

# The Origins of Asteroidal Rock Disaggregation: Interplay of Thermal Fatigue and Microstructure [EPA]

The distributions of size and chemical composition in the regolith on airless bodies provides clues to the evolution of the solar system. Recently, the regolith on asteroid (25143) Itokawa, visited by the JAXA Hayabusa spacecraft, was observed to contain millimeter to centimeter sized particles. Itokawa boulders commonly display well-rounded profiles and surface textures that appear inconsistent with mechanical fragmentation during meteorite impact; the rounded profiles have been hypothesized to arise from rolling and movement on the surface as a consequence of seismic shaking. We provide a possible explanation of these observations by exploring the primary crack propagation mechanisms during thermal fatigue of a chondrite. We present the in situ evolution of the full-field strains on the surface as a function of temperature and microstructure, and observe and quantify the crack growth during thermal cycling. We observe that the primary fatigue crack path preferentially follows the interfaces between monominerals, leaving them intact after fragmentation. These observations are explained through a microstructure-based finite element model that is quantitatively compared with our experimental results. These results on the interactions of thermal fatigue cracking with the microstructure may ultimately allow us to distinguish between thermally induced fragments and impact products.

K. Hazeli, C. Mir, S. Papanikolaou, et. al.
Mon, 16 Jan 17
17/55

# Qualitative observation of reversible phase change in astrochemical ethanethiol ices using infrared spectroscopy [CL]

Here we report the first evidence for a reversible phase change in an ethanethiol ice prepared under astrochemical conditions. InfraRed (IR) spectroscopy was used to monitor the morphology of the ice using the S-H stretching vibration, a characteristic vibration of thiol molecules. The deposited sample was able to switch between amorphous and crystalline phases repeatedly under temperature cycles between 10 K and 130 K with subsequent loss of molecules in every phase change. Such an effect is dependent upon the original thickness of the ice. Further work on quantitative analysis is to be carried out in due course whereas here we are reporting the first results obtained.

S. Pavithraa, R. Rajan, P. Gorai, et. al.
Tue, 29 Nov 16

Comments: 13 pages, 7 figures, submitted to spectrochimica Acta

# Predicted reentrant melting of dense hydrogen at ultra-high pressures [CL]

The phase diagram of hydrogen is one of the most important challenges in high-pressure physics and astrophysics. Especially, the melting of dense hydrogen is complicated by dimer dissociation, metallization and nuclear quantum effect of protons, which together lead to a cold melting of dense hydrogen when above 500 GPa. Nonetheless, the variation of the melting curve at higher pressures is virtually uncharted. Here we report that using ab initio molecular dynamics and path integral simulations based on density functional theory, a new atomic phase is discovered, which gives an uplifting melting curve of dense hydrogen when beyond 2 TPa, and results in a reentrant solid-liquid transition before entering the Wigner crystalline phase of protons. The findings greatly extend the phase diagram of dense hydrogen, and put metallic hydrogen into the group of alkali metals, with its melting curve closely resembling those of lithium and sodium.

H. Geng and Q. Wu
Mon, 7 Nov 16
43/48

# Missing Fe: hydrogenated iron nanoparticles [SSA]

Although it was found that the FeH lines exist in the spectra of some stars, none of the spectral features in the ISM have been assigned to this molecule. We suggest that iron atoms interact with hydrogen and produce Fe-H nanoparticles which sometimes contain many H atoms. We calculate infrared spectra of hydrogenated iron nanoparticles using density functional theory methods and find broad, overlapping bands. Desorption of H2 could induce spinning of these small Fe-H dust grains. Some of hydrogenated iron nanoparticles posses magnetic and electric moments and should interact with electromagnetic fields in the ISM. Fe_nH_m nanoparticles could contribute to the polarization of the ISM and the anomalous microwave emission. We discuss the conditions required to form FeH and Fe_nH_m in the ISM.

G. Bilalbegovic, A. Maksimovic and V. Mohacek-Grosev
Wed, 2 Nov 16
53/55

Comments: accepted for publications in MNRAS Letters

# Infrared Opacities in Dense Atmospheres of Cool White Dwarf Stars [SSA]

Dense, He-rich atmospheres of cool white dwarfs represent a challenge to the modeling. This is because these atmospheres are constituted of a dense fluid in which strong multi-atomic interactions determine their physics and chemistry. Therefore, the ideal-gas-based description of absorption is no longer adequate, which makes the opacities of these atmospheres difficult to model. This is illustrated with severe problems in fitting the spectra of cool, He-rich stars. Good description of the infrared (IR) opacity is essential for proper assignment of the atmospheric parameters of these stars. Using methods of computational quantum chemistry we simulate the IR absorption of dense He/H media. We found a significant IR absorption from He atoms (He-He-He CIA opacity) and a strong pressure distortion of the H$_2$-He collision-induced absorption (CIA). We discuss the implication of these results for interpretation of the spectra of cool stars.

P. Kowalski, S. Blouin and P. Dufour
Tue, 25 Oct 16
54/69

Comments: 6 pages, 5 figures, Proceedings of the EUROWD2016 workshop. To be published in ASPCS

# Astromaterial Science and Nuclear Pasta [HEAP]

The heavens contain a variety of materials that range from conventional to extraordinary and extreme. For this colloquium, we define Astromaterial Science as the study of materials, in astronomical objects, that are qualitatively denser than materials on earth. Astromaterials can have unique properties, related to their density, such as extraordinary mechanical strength, or alternatively be organized in ways similar to more conventional materials. The study of astromaterials may suggest ways to improve terrestrial materials. Likewise, advances in the science of conventional materials may allow new insights into astromaterials. We discuss Coulomb crystals in the interior of cold white dwarfs and in the crust of neutron stars and review the limited observations of how stars freeze. We apply astromaterial science to the generation of gravitational waves. According to Einstein’s Theory of General Relativity accelerating masses radiate gravitational waves. However, very strong materials may be needed to vigorously accelerate large masses in order to produce continuous gravitational waves that are observable in present detectors. We review large-scale molecular dynamics simulations of the breaking stress of neutron star crust that suggest it is the strongest material known, some ten billion times stronger than steel. Nuclear pasta is an example of a soft astromaterial. It is expected near the base of the neutron star crust at densities of ten to the fourteen grams per cubic centimeter. Competition between nuclear attraction and Coulomb repulsion rearrange neutrons and protons into complex non-spherical shapes such as flat plates (lasagna) or thin rods (spaghetti). We review semi-classical molecular dynamics simulations of nuclear pasta. We illustrate some of the shapes that are possible and discuss transport properties including shear viscosity and thermal and electrical conductivities.

M. Caplan and C. Horowitz
Tue, 14 Jun 16
50/67

# The sequence to hydrogenate coronene cations: A journey guided by magic numbers [CL]

The understanding of hydrogen attachment to carbonaceous surfaces is essential to a wide variety of research fields and technologies such as hydrogen storage for transportation, precise localization of hydrogen in electronic devices and the formation of cosmic H2. For coronene cations as prototypical Polycyclic Aromatic Hydrocarbon (PAH) molecules, the existence of magic numbers upon hydrogenation was uncovered experimentally. Quantum chemistry calculations show that hydrogenation follows a site-specific sequence leading to the appearance of cations having 5, 11, or 17 hydrogen atoms attached, exactly the magic numbers found in the experiments. For these closed-shell cations, further hydrogenation requires appreciable structural changes associated with a high transition barrier. Controlling specific hydrogenation pathways would provide the possibility to tune the location of hydrogen attachment and the stability of the system. The sequence to hydrogenate PAHs, leading to PAHs with magic numbers of H atoms attached, provides clues to understand that carbon in space is mostly aromatic and partially aliphatic in PAHs. PAH hydrogenation is fundamental to assess the contribution of PAHs to the formation of cosmic H2.

S. Cazaux, L. Boschman, N. Rougeau, et. al.
Wed, 9 Mar 16
6/71

Comments: Published in Scientific reports from Nature publishing group

# A Preliminary Jupiter Model [EPA]

In anticipation of new observational results for Jupiter’s axial moment of inertia and gravitational zonal harmonic coefficients from the forthcoming Juno orbiter, we present a number of preliminary Jupiter interior models. We combine results from ab initio computer simulations of hydrogen-helium mixtures, including immiscibility calculations, with a new nonperturbative calculation of Jupiter’s zonal harmonic coefficients, to derive a self-consistent model for the planet’s external gravity and moment of inertia. We assume helium rain modified the interior temperature and composition profiles. Our calculation predicts zonal harmonic values to which measurements can be compared. Although some models fit the observed (pre-Juno) second- and fourth-order zonal harmonics to within their error bars, our preferred reference model predicts a fourth-order zonal harmonic whose absolute value lies above the pre-Juno error bars. This model has a dense core of about 12 Earth masses, and a hydrogen-helium-rich envelope with approximately 3 times solar metallicity.

W. Hubbard and B. Militzer
Wed, 17 Feb 16
41/55

Comments: 18 figures, 3 tables, in press, Astrophysical Journal

# CO2 hydrate dissociation at low temperatures – formation and annealing of ice Ic [CL]

Dissociation of gas hydrates below 240 K leads to the formation of a metastable form of water ice, so called cubic ice (Ic). Through its defective nature and small particle size the surface film composed of such material is incapable of creating any significant diffusion barrier. Above 160 K, cubic ice gradually transforms to the stable hexagonal (Ih) form on laboratory time scales. The annealing, coupled with a parallel decomposition of gas hydrates, accelerates as temperature rises but already above 190 K the first process prevails, transforming cubic stacking sequences in-to ordinary Ih ice within a few minutes. Remaining stacking faults are removed through very slow isothermal annealing or after heating up above 240 K. The role of the proportion of cubic stacking on the decomposition rate is discussed. A better understanding of the dissociation kinetics at low temperatures is particularly im-portant for the critical evaluation of existing hypotheses that consider clathrates as a potential medium that actively participate in geological processes or is able to store gases (e.g. CH4, CO2 or Xe) in environments like comets, icy moons (i. e. Titan, Europa, Enceladus) or on Mars. Here, we present kinetics studies on the dissociation of CO2 clathrates at isothermal and isobaric conditions between 170 and 190K and mean Martian surface pressure. We place special attention to the formed ice and demonstrate its influence on the dissociation rates with a combination of neutron diffraction studies (performed on D20 at ILL/Grenoble) and cryo-SEM. More detailed crystallo-graphic information has been acquired via a flexible stacking-fault model capable of revealing the time evolution of the defect structure of ice Ic in terms of stacking probabilities and crystal size.

A. Falenty, T. Hansen and W. Kuhs
Wed, 28 Oct 15
57/79

Comments: Unpublished contribution to the 7th International Conference on Gas Hydrates (ICGH-7), Edinburgh, UK, 17-21 July 2011 (was only available to the conference participants)

# Towards graphene-based detectors for dark matter directional detection [CL]

Dark matter detectors with directional sensitivity have the capability to distinguish dark matter induced nuclear recoils from isotropic backgrounds, thus providing a smoking gun signature for dark matter in the Galactic halo. Here we propose a conceptually novel class of high directional sensitivity dark matter detectors utilizing graphene-based van der Waals heterostructures. The advantages over conventional low pressure gas time projection chamber-based directional detectors are discussed in detail. A practical implementation using graphene/hexagonal boron nitride and graphene/molybdenum disulfide heterostructures is presented together with an overwhelming amount of experimental evidence in strong support of its feasibility.

S. Wang
Wed, 30 Sep 15
38/71

# Microwave Loss Reduction in Cryogenically Cooled Conductors [IMA]

Measurements of microwave attenuation at room temperature and 4.2 K have been performed on some conductors commonly used in receiver input circuits. The reduction in loss on cooling is substantial, particularly for copper and plated gold, both of which showed a factor of 3 loss reduction. Copper passivated with benzotriazole shows the same loss as without passivation. The residual resistivity ratio between room temperature and 4.2 K, deduced from the measurements using the classical skin effect formula, was smaller than the measured DC value to a degree consistent with conduction in the extreme anomalous skin effect regime at cryogenic temperatures. The measurements were made in the 5-10 GHz range. The materials tested were: aluminum alloys 1100-T6 and 6061-O, C101 copper, benzotriazole treated C101 copper, and brass plated with electroformed copper, Pur-A-Gold 125-Au soft gold, and BDT200 bright gold.

R. Finger and A. Kerr
Fri, 18 Sep 15
50/71

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# Crystal chemistry of three-component white dwarfs and neutron star crusts: phase stability, phase stratification, and physical properties [HEAP]

A systematic search for multicomponent crystal structures is carried out for five different ternary systems of nuclei in a polarizable background of electrons, representative of accreted neutron star crusts and some white dwarfs. Candidate structures are “bred” by a genetic algorithm, and optimized at constant pressure under the assumption of linear response (Thomas-Fermi) charge screening. Subsequent phase equilibria calculations reveal eight distinct crystal structures in the $T=0$ bulk phase diagrams, five of which are complicated multinary structures not before predicted in the context of compact object astrophysics. Frequent instances of geometrically similar but compositionally distinct phases give insight into structural preferences of systems with pairwise Yukawa interactions, including and extending to the regime of low density colloidal suspensions made in a laboratory. As an application of these main results, we self-consistently couple the phase stability problem to the equations for a self-gravitating, hydrostatically stable white dwarf, with fixed overall composition. To our knowledge, this is the first attempt to incorporate complex multinary phases into the equilibrium phase layering diagram and mass-radius-composition dependence, both of which are reported for He-C-O and C-O-Ne white dwarfs. Finite thickness interfacial phases (“interphases”) show up at the boundaries between single-component bcc crystalline regions, some of which have lower lattice symmetry than cubic. A second application — quasi-static settling of heavy nuclei in white dwarfs — builds on our equilibrium phase layering method. Tests of this nonequilibrium method reveal extra phases which play the role of transient host phases for the settling species.

T. Engstrom, N. Yoder and V. Crespi
Mon, 24 Aug 15
13/43

Comments: 11 pages, 4 figures, 1 table. Submitted to ApJ

# Crossing Statistics of Anisotropic Stochastic Surface [CL]

We use crossing statistics and its generalization to determine the anisotropic direction imposed on a stochastic fields in $(2+1)$Dimension. This approach enables us to examine not only the rotational invariance of morphology but also we can determine the Gaussianity of underlying stochastic field in various dimensions. Theoretical prediction of up-crossing statistics (crossing with positive slope at a given threshold $\alpha$ of height fluctuation), $\nu^+_{\diamond}(\alpha)$, and generalized roughness function, $N^{\diamond}_{tot}(q)$, for correlation length ($\xi_{\diamond}$) and/with scaling exponent ($\gamma_{\diamond}$) anisotropies are calculated. The strategy to examine the anisotropy nature and to determine its direction is as follows: we consider a set of normal axes, and sign them $||$ (parallel) and $\bot$ (normal) with respect to unknown anisotropic direction. Then we determine $\nu_{\diamond}^+ (\alpha)$ and $N^{\diamond}_{tot}(q)$ in both directions. The directional dependency of difference between computed results in mentioned directions are clarify. Finally we systematically recognize the anisotropy direction at $3\sigma$ confidence interval using P-value approach. In order to distinguish between nature of anisotropies, after applying a typical method in determining the scaling exponents in both mentioned directions with respect to the recognized anisotropy direction using up-crossing statistics, the kind and the ratio of correlation length anisotropy are specified. Our algorithm can be mounted with a simple software on various instruments for surface analysis, such as AFM, STM and etc.

M. Nezhadhaghighi, S. Movahed, T. Yasseri, et. al.
Fri, 7 Aug 15
35/51

Comments: 14 pages and 11 figures

# High-pressure, temperature elasticity of Fe- and Al-bearing MgSiO3: implications for the Earth's lower mantle [CL]

Fe and Al are two of the most important rock-forming elements other than Mg, Si, and O. Their presence in the lower mantle’s most abundant minerals, MgSiO_3 bridgmanite, MgSiO_3 post-perovskite and MgO periclase, alters their elastic properties. However, knowledge on the thermoelasticity of Fe- and Al-bearing MgSiO_3 bridgmanite, and post-perovskite is scarce. In this study, we perform ab initio molecular dynamics to calculate the elastic and seismic properties of pure, Fe^{3+}- and Fe^{2+}-, and Al^{3+}-bearing MgSiO_3 perovskite and post-perovskite, over a wide range of pressures, temperatures, and Fe/Al compositions. Our results show that a mineral assemblage resembling pyrolite fits a 1D seismological model well, down to, at least, a few hundred kilometers above the core-mantle boundary, i.e. the top of the D” region. In D”, a similar composition is still an excellent fit to the average velocities and fairly approximate to the density. We also implement polycrystal plasticity with a geodynamic model to predict resulting seismic anisotropy, and find post-perovskite with predominant (001) slip across all compositions agrees best with seismic observations in the D”.

S. Zhang, S. Cottaar, T. Liu, et. al.
Mon, 20 Jul 15
11/52

Comments: 26 pages, 6 figures; submitted to journal 8 June 2015

# Two phase coexistence for the hydrogen-helium mixture [CL]

We use our newly constructed quantum Gibbs ensemble Monte Carlo algorithm to perform computer experiments for the two phase coexistence of a hydrogen-helium mixture. Our results are in quantitative agreement with the experimental results of C. M. Sneed, W. B. Streett, R. E. Sonntag, and G. J. Van Wylen. The difference between our results and the experimental ones is in all cases less than 15% relative to the experiment, reducing to less than 5% in the low helium concentration phase. At the gravitational inversion between the vapor and the liquid phase, at low temperatures and high pressures, the quantum effects become relevant. At extremely low temperature and pressure the first component to show superfluidity is the helium in the vapor phase.

R. Fantoni
Wed, 8 Jul 15
40/42

Comments: 7 pages, 4 figures, 4 tables

# Modeling astronomically observed interstellar infrared spectra by ionized carbon pentagon-hexagon molecules (c9h7) n+ [CL]

Modeling a promising carrier of the astronomically observed polycyclic aromatic hydrocarbon (PAH), infrared (IR) spectra of ionized molecules (C9H7) n+ were calculated based on density functional theory (DFT). In a previous study, it was found that void induced coronene C23H12++ could reproduce observed spectra from 3 to 15 micron, which has carbon two pentagons connected with five hexagons. In this paper, we tried to test the simplest model, that is, one pentagon connected with one hexagon, which is indene like molecule (C9H7) n+ (n=0 to 4). DFT based harmonic frequency analysis resulted that observed spectrum could be almost reproduced by a suitable sum of ionized C9H7n+ molecules. Typical example is C9H7++. Calculated peaks were 3.2, 7.4, 7.6, 8.4, and 12.7 micron, whereas observed one 3.3, 7.6, 7.8, 8.6 and 12.7 micron. By a combination of different degree of ionized molecules, we can expect to reproduce total spectrum. For a comparison, hexagon-hexagon molecule naphthalene (C10H8) n+ was studied. Unfortunately, ionized naphthalene shows little coincidence with observed one. Carbon pentagon- hexagon molecules may play an important role as interstellar molecular dust.

N. Ota
Fri, 19 Jun 15
28/51

Comments: 7 pages, 4 figures, 2 tables

# Magneto-structural transformations via a solid-state nudged elastic band method: Application to iron under pressure [CL]

We extend the solid-state nudged elastic band method to handle a non-conserved order parameter – in particular, magnetization, that couples to volume and leads to many observed effects in magnetic systems. We apply this formalism to the well-studied magneto-volume collapse during the pressure-induced transformation in iron – from ferromagnetic body-centered cubic (bcc) austenite to hexagonal close-packed (hcp) martensite. We find a bcc-hcp equilibrium coexistence pressure of 8.4 GPa, with the transition-state enthalpy of 156 meV/Fe at this pressure. A discontinuity in magnetization and coherent stress occurs at the transition state, which has a form of a cusp on the potential-energy surface (yet all the atomic and cell degrees of freedom are continuous); the calculated pressure jump of 25 GPa is related to the observed 25 GPa spread in measured coexistence pressures arising from martensitic and coherency stresses in samples. Our results agree with experiments, but necessarily differ from those arising from drag and restricted parametrization methods having improperly constrained or uncontrolled degrees of freedom.

N. Zarkevich and D. Johnson
Fri, 5 Jun 15
26/63

# Van't Hoff law for temperature dependent Langmuir constants in clathrate hydrate nanocavities [EPA]

This work gives a van’t Hoff law expression of Langmuir constants of different species for determining their occupancy in the nanocavities of clathrate hydrates. The van’t Hoff law’s parameters are derived from a fit with Langmuir constants calculated using a pairwise site-site interaction potential to model the anisotropic potential environment in the cavities, as a function of temperature. The parameters can be used for calculating clathrates compositions. Results are given for nineteen gas species trapped in the small and large cavities of structure types I and II [1]. The accuracy of this approach is based on a comparison with available experimental data for ethane and cyclo- propane clathrate hydrates. The numerical method applied in this work, was recently validated from a comparison with the spherical cell method based on analytical considerations [1]

A. Lakhlifi and P. Dahoo
Tue, 17 Mar 15
7/79

# Magnetic Fields of Uranus and Neptune: Metallic Fluid Hydrogen [CL]

The magnetic fields of the Ice Giant Planets Uranus and Neptune (U/N) are unique in the solar system. Based on a substantial database measured on Earth for representative planetary fluids at representative dynamic pressures up to 200 GPa (2 Mbar) and a few 1000 K, the complex magnetic fields of U/N are (i) probably made primarily by degenerate metallic fluid H (MFH) at or near the crossover from the H-He envelopes to Ice cores at ~100 GPa (Mbar) pressures and normalized radii of ~90% of the radii of U/N; (ii) because those magnetic fields are made relatively close to the surfaces of U/N, non-dipolar fields can be expected; (iii) the Ice cores are most probably a heterogeneous fluid mixture of H, N, O, C, Fe/Ni and silicate-oxides and their mutual reaction products at high pressures and temperatures; (iv) the shapes of the magnetic fields are probably caused by weak coupling between rotational motions of U/N and convective motions of conducting fluids in dynamos that make those magnetic fields. Ironically, there is probably little nebular Ice in the Ice Giant Planets.

W. Nellis
Wed, 4 Mar 15
27/45

# Elastic properties of polycrystalline dense matter [SSA]

Elastic properties of the solid regions of neutron star crusts and white dwarfs play an important role in theories of stellar oscillations. Matter in compact stars is presumably polycrystalline and, since the elastic properties of single crystals of such matter are very anisotropic, it is necessary to relate elastic properties of the polycrystal to those of a single crystal. We calculate the effective shear modulus of polycrystalline matter with randomly oriented crystallites using a self-consistent theory that has been very successful in applications to terrestrial materials and show that previous calculations overestimate the shear modulus by approximately 28%.

D. Kobyakov and C. Pethick
Tue, 10 Feb 15
35/63

# Shock Response and Phase Transitions of MgO at Planetary Impact Conditions [CL]

The moon-forming impact and the subsequent evolution of the proto-Earth is strongly dependent on the properties of materials at the extreme conditions generated by this violent collision. We examine the high pressure behavior of MgO, one of the dominant constituents in the earth’s mantle, using high-precision, plate impact shock compression experiments performed on Sandia National Laboratories Z-Machine and extensive quantum simulations using Density Functional Theory (DFT) and quantum Monte Carlo (QMC). The combined data span from ambient conditions to 1.2 TPa and 42,000 K, showing solid-solid and solid-liquid phase boundaries. Furthermore our results indicate under impact that the solid and liquid phases coexist for more than 100 GPa, pushing complete melting to pressures in excess of 600 GPa. The high pressure required for complete shock melting places a lower bound on the relative velocities required for the moon forming impact.

S. Root, L. Shulenburger, R. Lemke, et. al.
Tue, 3 Feb 15
61/80

# The Leading Correction to the Thomas-Fermi Model at Finite Temperature [CL]

The semi-classical approach leading to the Thomas-Fermi (TF) model provides a simple universal thermodynamic description of the electronic cloud surrounding the nucleus in an atom. This model is known to be exact at the limit of $Z\rightarrow\infty$, i.e., infinite nuclear charge, at finite density and temperature. Motivated by the zero-temperature case, we show in the current letter that the correction to TF due to quantum treatment of the strongly bound inner-most electrons, for which the semi-classical approximation breaks, scales as $Z^{-1/3}$, with respect to the TF solution. As such, it is more dominant than the quantum corrections to the kinetic energy, as well as exchange and correlation, which are known to be suppressed by $Z^{-2/3}$. We conjecture that this is the leading correction for this model. In addition, we present a different free energy functional for the TF model, and a successive functional that includes the strongly bound electrons correction. We use this corrected functional to derive a self-consistent potential and the electron density in the atom, and to calculate the corrected energy. At this stage, our model has a built-in validity limit, breaking as the L shell ionizes.

E. Segev and D. Gazit
Tue, 9 Dec 14
55/64

Comments: 5 pages, 4 figures, 1 table

# Iron under pressure: bcc-hcp equilibrium coexistence revisited [CL]

We revisit results from decades of pressure experiments on the bcc – hcp transformations in iron, which are sensitive to non-hydrostatic conditions and sample size. We emphasize the role of martensitic stress in the observed pressure hysteresis and address the large spread in values for onset pressures of the nucleating phase. From electronic-structure calculations, we find a bcc – hcp equilibrium coexistence pressure of 8.4 GPa. Accounting for non-hydrostatic martensitic stress and a stress-dependent transition barrier, we suggest a pressure inequality for better comparison to experiment and observed hysteresis. We construct the equation of state for bcc and hcp phases under hydrostatic pressure, and compare to experiments and previous calculations.

N. Zarkevich and D. Johnson
Mon, 8 Dec 14
20/61

Comments: 9 pages, 1 figure, 199 citations

# The Polytrope Index Revealed: Implications for Planet, Solar and Material Models [EPA]

Techniques to model the interior of planets are varied. We introduce a new approach to a century old assumption which enhances not only planetary interior calculations but also solar models and high pressure material physics. Our methodology uses the polytrope assumption which was used to model main sequence and white dwarf stars by Eddington. A polytrope is a simple structural assumption between a material’s pressure and volume, $PV^n = C$, where $C$ is a constant and $n$ is the polytrope index. We derive that the polytropic index is the derivative of the bulk modulus with respect to pressure. We then augment the theory by including a variable polytrope index which produces a high quality universal equation of state, within the confines of the Lane-Emden differential equation, making it a robust tool with the potential for excellent predictive power. Unlike most previous equations of state, which have pressure as the dependent variable, the theoretical foundation of our equation of state is the same elastic observable which we found equivalent to the polytrope index. We calculate the density-pressure of six common materials up to $10^{18}$ Pa, mass-radius relationships for the same materials, and produce plausible density-radius models for Mars, Jupiter, and Uranus. An examination of the diversity exhibited by universal equations of state follows, specifically how they functionally negotiate the pressure derivative of the bulk modulus. We analyze the potential of our model using planet Earth, our best static laboratory, ascertaining the ability of our model to include temperature. We end by constraining the material surface observables for the inner core, outer core, and mantle of planet Earth.

S. Weppner, J. McKelvey, K. Thielen, et. al.
Mon, 22 Sep 14
36/47

Comments: 29 pages, 7 figures, 6 tables. To be submitted

# Infrared absorption of dense helium and its importance in the atmospheres of cool white dwarfs [SSA]

Aims: Hydrogen deficient white dwarfs are characterized by very dense, fluid-like atmospheres of complex physics and chemistry that are still poorly understood. The incomplete description of these atmospheres by the models results in serious problems with the description of spectra of these stars and subsequent difficulties in derivation of their surface parameters. Here, we address the problem of infrared (IR) opacities in the atmospheres of cool white dwarfs by direct $ab$ $initio$ simulations of IR absorption of dense helium.
Methods: We applied state-of-the-art density functional theory-based quantum molecular dynamics simulations to obtain the time evolution of the induced dipole moment. The IR absorption coefficients were obtained by the Fourier transform of the dipole moment time autocorrelation function.
Results: We found that a dipole moment is induced due to three- and more-body simultaneous collisions between helium atoms in highly compressed helium. This results in a significant IR absorption that is directly proportional to $\rm \rho_{\rm He}^3$, where $\rho_{\rm He}$ is the density of helium. To our knowledge, this absorption mechanism has never been measured or computed before and is therefore not accounted for in the current atmosphere models. It should dominate the other collisionally induced absorptions (CIA), arising from $\rm H-He$ and $\rm H_2-He$ pair collisions, and therefore shape the IR spectra of helium-dominated and pure helium atmosphere cool white dwarfs for $\rm He/H>10^4$.
Conclusions: Our work shows that there exists an unaccounted IR absorption mechanism arising from the multi-collisions between He atoms in the helium-rich atmospheres of cool white dwarfs, including pure helium atmospheres. This absorption may be responsible for a yet unexplained frequency dependence of near- and mid- IR spectra of helium-rich stars.

P. Kowalski
Thu, 19 Jun 14
52/62

Comments: 4 pages, 7 figures, accepted for publication in Astronomy & Astrophysics (Letter)

# Vacuum-UV spectroscopy of interstellar ice analogs. II. Absorption cross-sections of nonpolar ice molecules [SSA]

Dust grains in cold circumstellar regions and dark-cloud interiors at 10-20 K are covered by ice mantles. A nonthermal desorption mechanism is invoked to explain the presence of gas-phase molecules in these environments, such as the photodesorption induced by irradiation of ice due to secondary ultraviolet photons. To quantify the effects of ice photoprocessing, an estimate of the photon absorption in ice mantles is required. In a recent work, we reported the vacuum-ultraviolet (VUV) absorption cross sections of nonpolar molecules in the solid phase. The aim was to estimate the VUV-absorption cross sections of nonpolar molecular ice components, including CH4, CO2, N2, and O2. The column densities of the ice samples deposited at 8 K were measured in situ by infrared spectroscopy in transmittance. VUV spectra of the ice samples were collected in the 120-160 nm (10.33-7.74 eV) range using a commercial microwave-discharged hydrogen flow lamp. We found that, as expected, solid N2 has the lowest VUV-absorption cross section, which about three orders of magnitude lower than that of other species such as O2, which is also homonuclear. Methane (CH4) ice presents a high absorption near Ly-alpha (121.6 nm) and does not absorb below 148 nm. Estimating the ice absorption cross sections is essential for models of ice photoprocessing and allows estimating the ice photodesorption rates as the number of photodesorbed molecules per absorbed photon in the ice.

G. Cruz-Diaz, G. Caro, Y. Chen, et. al.
Mon, 2 Jun 14
11/56

Comments: 9 pages, 6 figures, 7 tables

# Vacuum-UV absorption spectroscopy of interstellar ice analogues. III. Isotopic effects [SSA]

This paper reports the first measurements of solid-phase vacuum-ultraviolet (VUV) absorption cross-sections of heavy isotopologues present in icy dust grain mantles of dense interstellar clouds and cold circumstellar environments. Pure ices composed of D2O, CD3OD, 13CO2, and 15N15N were deposited at 8 K, a value similar to the coldest dust temperatures in space. The column density of the ice samples was measured in situ by infrared spectroscopy in transmittance. VUV spectra of the ice samples were collected in the 120-160 nm (10.33-7.74 eV) range using a commercial microwave discharged hydrogen flow lamp as the VUV source. Prior to this work, we have recently submitted a similar study of the light isotopologues (Cruz-Diaz, Mu\~noz Caro and Chen). The VUV spectra are compared to those of the light isotopologues in the solid phase, and to the gas phase spectra of the same molecules. Our study is expected to improve very significantly the models that estimate the VUV absorption of ice mantles in space, which have often used the available gas phase data as an approximation of the absorption cross sections of the molecular ice components. We will show that this work has also important implications for the estimation of the photodesorption rates per absorbed photon in the ice.

G. Cruz-Diaz, G. Caro and Y. Chen
Mon, 2 Jun 14
14/56

Comments: 7 pages, 4 figures, 3 tables

# Do cement nanoparticles exist in space ? [SSA]

The calcium-silicate-hydrate is used to model properties of cement on Earth. We study cementitious nanoparticles and propose these structures as components of cosmic dust grains. Quantum density functional theory methods are applied for the calculation of infrared spectra of Ca4Si4O14H4, Ca6Si3O13H2, and Ca12Si6O26H4 clusters. We find bands distributed over the near, mid and far-infrared region. A specific calcium-silicate-hydrate spectral feature at 14 microns, together with the bands at 10 and 18 microns which exist for other silicates as well, could be used for a detection of cosmic cement. We compare calculated bands with the 14 microns features in the spectra of HD 45677, HD 44179, and IRC+10420 which were observed by Infrared Space Observatory and classified as remaining. High abundance of oxygen atoms in cementitious nanoparticles could partially explain observed depletion of this element from the interstellar medium into dust grains.

G. Bilalbegovic, A. Maksimovic and V. Mohacek-Grosev
Wed, 30 Apr 14
54/68

Comments: accepted for publication in MNRAS

# Unveiling the Surface Structure of Amorphous Solid Water via Selective Infrared Irradiation of OH Stretching Modes [CL]

In the quest to understand the formation of the building blocks of life, amorphous solid water (ASW) is one of the most widely studied molecular systems. Indeed, ASW is ubiquitous in the cold interstellar medium (ISM), where ASW-coated dust grains provide a catalytic surface for solid phase chemistry, and is believed to be present in the Earth’s atmosphere at high altitudes. It has been shown that the ice surface adsorbs small molecules such as CO, N$_2$, or CH$_4$, most likely at OH groups dangling from the surface. Our study presents completely new insights concerning the behaviour of ASW upon selective infrared (IR) irradiation of its dangling modes. When irradiated, these surface H$_2$O molecules reorganise, predominantly forming a stabilised monomer-like water mode on the ice surface. We show that we systematically provoke “hole-burning” effects (or net loss of oscillators) at the wavelength of irradiation and reproduce the same absorbed water monomer on the ASW surface. Our study suggests that all dangling modes share one common channel of vibrational relaxation; the ice remains amorphous but with a reduced range of binding sites, and thus an altered catalytic capacity.

J. Noble, C. Martin, H. Fraser, et. al.
Mon, 17 Feb 14
3/37

# Quantum tunneling of oxygen atoms on very cold surfaces [CL]

Any evolving system can change of state via thermal mechanisms (hopping a barrier) or via quantum tunneling. Most of the time, efficient classical mechanisms dominate at high temperatures. This is why an increase of the temperature can initiate the chemistry. We present here an experimental investigation of O-atom diffusion and reactivity on water ice. We explore the 6-25 K temperature range at sub-monolayer surface coverages. We derive the diffusion temperature law and observe the transition from quantum to classical diffusion. Despite of the high mass of O, quantum tunneling is efficient even at 6 K. As a consequence, the solid-state astrochemistry of cold regions should be reconsidered and should include the possibility of forming larger organic molecules than previously expected.

M. Minissale, E. Congiu, S. Baouche, et. al.
Fri, 14 Feb 14
8/42

# Oxygen diffusion and reactivity at low temperature on bare amorphous olivine-type silicate [GA]

The mobility of O atoms at very low temperatures is not generally taken into account, despite O diffusion would add to a series of processes leading to the observed rich molecular diversity in space. We present a study of the mobility and reactivity of O atoms on an amorphous silicate surface. Our results are in the form of RAIRS and temperature-programmed desorption spectra of O2 and O3 produced via two pathways: O + O and O2 + O, investigated in a submonolayer regime and in the range of temperature between 6.5 and 30 K. All the experiments show that ozone is formed efficiently on silicate at any surface temperature between 6.5 and 30 K. The derived upper limit for the activation barriers of O + O and O2 + O reactions is 150 K/kb. Ozone formation at low temperatures indicates that fast diffusion of O atoms is at play even at 6.5 K. Through a series of rate equations included in our model, we also address the reaction mechanisms and show that neither the Eley Rideal nor the Hot atom mechanisms alone can explain the experimental values. The rate of diffusion of O atoms, based on modeling results, is much higher than the one generally expected, and the diffusive process proceeds via the Langmuir-Hinshelwood mechanism enhanced by tunnelling. In fact, quantum effects turn out to be a key factor that cannot be neglected in our simulations. Astrophysically, efficient O3 formation on interstellar dust grains would imply the presence of huge reservoirs of oxygen atoms. Since O3 is a reservoir of elementary oxygen, and also of OH via its hydrogenation, it could explain the observed concomitance of CO2 and H2O in the ices.

M. Minissale, E. Congiu and F. Dulieu
Tue, 11 Feb 14
30/55

# Measurements of mechanical thermal noise and energy dissipation in optical dielectric coatings [CL]

In recent years an increasing number of devices and experiments are shown to be limited by mechanical thermal noise. In particular sub-Hertz laser frequency stabilization and gravitational wave detectors, that are able to measure fluctuations of 1E-18 m/rtHz or less, are being limited by thermal noise in the dielectric coatings deposited on mirrors. In this paper we present a new measurement of thermal noise in low absorption dielectric coatings deposited on micro-cantilevers and we compare it with the results obtained from the mechanical loss measurements. For the first time the coating thermal noise is measured on a wide range of frequencies with high signal to noise ratio. In addition we present a novel technique to deduce the coating mechanical losses from the measurement of the mechanical quality factor which does not rely on the knowledge of the coating and substrate Young moduli. The dielectric coatings are deposited by ion beam sputtering. The results presented here give a frequency independent loss angle of (4.70 $\pm$ 0.07)x1E-4 with a Young’s modulus of 118 GPa for annealed tantala from 10 Hz to 20 kHz. For as-deposited silica, a weak frequency dependence (~ f^{-0.025}) is observed in this frequency range, with a Young’s modulus of 70 GPa and an internal damping of (6.0 $\pm$ 0.1)x1E-4 at 16 kHz, but this value decreases by one order of magnitude after annealing and the frequency dependence disappears.

Fri, 3 Jan 14
25/49

# Porosity measurements of interstellar ice mixtures using optical laser interference and extended effective medium approximations [IMA]

Aims. This article aims to provide an alternative method of measuring the porosity of multi-phase composite ices from their refractive indices and of characterising how the abundance of a premixed contaminant (e.g., CO2) affects the porosity of water-rich ice mixtures during omni-directional deposition. Methods. We combine optical laser interference and extended effective medium approximations (EMAs) to measure the porosity of three astrophysically relevant ice mixtures: H2O:CO2=10:1, 4:1, and 2:1. Infrared spectroscopy is used as a benchmarking test of this new laboratory-based method. Results. By independently monitoring the O-H dangling modes of the different water-rich ice mixtures, we confirm the porosities predicted by the extended EMAs. We also demonstrate that CO2 premixed with water in the gas phase does not significantly affect the ice morphology during omni-directional deposition, as long as the physical conditions favourable to segregation are not reached. We propose a mechanism in which CO2 molecules diffuse on the surface of the growing ice sample prior to being incorporated into the bulk and then fill the pores partly or completely, depending on the relative abundance and the growth temperature.

Tue, 10 Dec 13
6/67

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# Electron-Phonon Coupling and the Metalization of Solid Helium at Terapascal Pressures [CL]

Solid He is studied in the pressure and temperature ranges 1-40 TPa and 0-10,000 K using first-principles methods. Anharmonic vibrational properties are calculated within a self-consistent field framework, including the internal and free energies, density-pressure relation, stress tensor, thermal expansion, and the electron-phonon coupling renormalization of the electronic band gap. We find that an accurate description of electron-phonon coupling requires us to use a non-perturbative approach. The metalization pressure of 32.9 TPa at 0 K is larger than found previously. The vibrational effects are large; for example at P=30 TPa the band gap is increased by 2.8 eV by electron-phonon coupling and a further 0.1 eV by thermal expansion compared to the static value. The implications of the calculated metalization pressure for the cooling of white dwarfs are discussed.

Thu, 7 Nov 13
40/60