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The complex crystal chemistry of elemental boron has led to numerous proposed structures with distinctive motifs as well as contradictory findings. Herein, evolutionary structure searches performed at 100 GPa have uncovered a series of…

Materials Science · Physics 2021-05-19 Katerina P. Hilleke , Eva Zurek , Tadashi Ogitsu , Shuai Zhang

The layered structure of tetragonal Ni(CN)2, consisting of square-planar Ni(CN)4 units linked in the a-b plane, with no true periodicity along the c-axis, is expected to show anisotropic compression on the application of pressure.…

We have used density-functional-theory methods and the ab initio random structure searching (AIRSS) approach to predict stable structures and stoichiometries of mixtures of iron and oxygen at high pressures. Searching was performed for 12…

Materials Science · Physics 2015-08-24 Gihan L. Weerasinghe , R. J. Needs , Chris J. Pickard

We survey the phase diagram of high-pressure molecular hydrogen with path integral molecular dynamics using a machine-learned interatomic potential trained with Quantum Monte Carlo forces and energies. Besides the HCP and C2/c-24 phases, we…

Materials Science · Physics 2023-02-22 Hongwei Niu , Yubo Yang , Scott Jensen , Markus Holzmann , Carlo Pierleoni , David M. Ceperley

The integration of NMR and high pressure technique brings unique opportunities to study electronic, structural and dynamical properties under extreme conditions. Despite a great degree of success has been achieved using coil-based schemes,…

Quantum Physics · Physics 2022-03-22 Yan-Xing Shang , Fang Hong , Jian-Hong Dai , Ya-Nan Lu , Hui Yu , Yong-Hong Yu , Xiao-Hui Yu , Xin-Yu Pan , Gang-Qin Liu

Experiments on a sufficiently disordered two-dimensional (2D) electron system in silicon reveal a new and unexpected kind of metallic behavior, where the conductivity decreases as \sigma (n_s,T)=\sigma (n_s,T=0)+A(n_s)T^2 (n_s-carrier…

Condensed Matter · Physics 2009-10-31 X. G. Feng , Dragana Popovic , S. Washburn , V. Dobrosavljevic

This letter investigates the molecular dynamics of inelastic disks without external forcing. By introducing a new observation frame with a rescaled time, we observe the virtual steady states converted from asymptotic energy dissipation…

Statistical Mechanics · Physics 2009-10-31 Teruhisa S. Komatsu

We present a comment on a recent letter by B. Edwards, N.W. Ashcroft, Nature 388 (1997) 652, in which the dielectric instabilty of the phase III of the solid molecular hydrogen system is suggested on the basis of electrostatics.

Statistical Mechanics · Physics 2007-05-23 M. Buzzacchi , E. Del Giudice , G. Preparata , S. - S. Xue

Determination of chemical abundances for elements produced mainly by Type I SNae and intermediate mass stars in high redshift DLAs probes the early chemical build-up on time-scales comparable with their production. Nitrogen shows a peculiar…

Astrophysics · Physics 2007-05-23 P. Molaro , M. Centurion , V. D'Odorico , C. Peroux

We have performed a combined experimental and theoretical study of ethane and methane at high pressures up to 120 GPa at 300 K using x-ray diffraction and Raman spectroscopy and the USPEX ab-initio evolutionary structural search algorithm,…

We present new models of the deuterium chemistry in protoplanetary disks, including, for the first time, multiply deuterated species. We use these models to explore whether observations in combination with models can give us clues as to…

Astrophysics · Physics 2011-02-11 K. Willacy

We present an experimental study of the isotropic-nematic phase transition in an aqueous mixture of charged semi-flexible rods (fd virus) and neutral polymer (Dextran). A complete phase diagram is measured as a function of ionic strength…

Soft Condensed Matter · Physics 2009-11-10 Zvonimir Dogic , Kirstin Purdy , Eric Grelet , Marie Adams , Seth Fraden

The molecular dynamics in the ambient-pressure solid phase of (1,1,2)-trichloroethane is studied by means of broadband dielectric spectroscopy and molecular dynamics simulations. The dielectric spectra of polycrystalline samples obtained by…

Transition-metal nitrides in {\eta}-carbide type structures exhibit unusual bonding motifs and proximity to magnetic instabilities. Yet they remain unexplored in thin-film form due to the difficulty of stabilizing nitrogen-poor ternaries…

Liquid-liquid phase transition of hydrogen is at the center of hydrogen phase diagram as a promising route towards emergent properties such as the Wigner-Huntington metallization, superconductivity, and superfluidity. Here we report a study…

Materials Science · Physics 2022-06-27 Jianqing Guo , Bingqing Cheng , Limei Xu , Enge Wang , Ji Chen

Lyman and Werner band absorption features from interstellar molecular hydrogen in rotational levels J = 0, 1, 2, 3 and 5 were observed in the spectrum of zeta Ori A by the Interstellar Medium Absorption Profile Spectrograph (IMAPS). Most of…

Astrophysics · Physics 2008-11-26 Edward B. Jenkins , Antonio Peimbert

We have studied dense hydrogen and deuterium experimentally up to 320 GPa and using ab initio molecular dynamic (MD) simulations up to 370 GPa between 250 and 300 K. Raman and optical absorption spectra show significant anharmonic and…

We have performed a single crystal neutron scattering experiment on Ce0.7La0.3B6 to investigate the order parameter of phase IV microscopically. Below the phase transition temperature 1.5 K of phase IV, weak but distinct superlattice…

Strongly Correlated Electrons · Physics 2009-11-13 K. Kuwahara , K. Iwasa , M. Kohgi , N. Aso , M. Sera , F. Iga

Two different microscopic phases have been observed via inelastic neutron scattering for superfluid helium confined within highly monodisperse, smooth, and unidimensional silica pores. When the helium forms a thin film on the pore walls, it…

Other Condensed Matter · Physics 2012-11-05 T. R. Prisk , N. C. Das , S. O. Diallo , G. Ehlers , A. A. Podlesnyak , N. Wada , S. Inagaki , P. E. Sokol

Solid CS$_{2}$ is superficially similar to CO$_{2}$, with the same $Cmca$ molecular crystal structure at low pressures, which has suggested similar phases also at high pressures. We carried out an extensive first principles evolutionary…

Materials Science · Physics 2015-06-23 S. Shahab Naghavi , Yanier Crespo , Roman Martonak , Erio Tosatti