Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Andrew Shamp"'
Publikováno v:
J Chem Phys
Evolutionary crystal structure prediction searches have been employed to explore the ternary Li-F-H system at 300 GPa. Metastable phases were uncovered within the static lattice approximation, with LiF$_3$H$_2$, LiF$_2$H, Li$_3$F$_4$H, LiF$_4$H$_4$,
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4b12c681a200b3b4a96e105e8bec1d56
https://europepmc.org/articles/PMC10319450/
https://europepmc.org/articles/PMC10319450/
Autor:
Sebastien Hamel, Ondřej Čertík, Didier Saumon, Luc Kazandjian, Peter M. Celliers, P. A. Sterne, M.C. Gregor, W. Kang, Duane D. Johnson, Valentin V. Karasiev, J.-F. Danel, L. Harbour, T. R. Boehly, Jim Gaffney, Paul E. Grabowski, Y. H. Ding, Suxing Hu, Heather D. Whitley, Travis Sjostrom, Lorin X. Benedict, A. V. Smirnov, Lee A. Collins, Gilbert Collins, M. W. C. Dharma-wardana, Andrew Shamp, Marcus D. Knudson, Tadashi Ogitsu, Andreas Becker, A. Fernandez-Pañella, A. Wardlow, Brian G. Wilson, Jean Clérouin, R. Piron, Philippe Arnault, X.T. He, David M. Ceperley, Ronald Redmer, P. Zhang, Eva Zurek, Gregory Robert, Nicolas Desbiens, Carlo Pierleoni, Charles Starrett, Stephanie Hansen
Publikováno v:
High Energy Density Physics
High Energy Density Physics, 2018, ⟨10.1016/j.hedp.2018.08.001⟩
High Energy Density Physics, Elsevier, 2018, ⟨10.1016/j.hedp.2018.08.001⟩
High Energy Density Physics, 2018, ⟨10.1016/j.hedp.2018.08.001⟩
High Energy Density Physics, Elsevier, 2018, ⟨10.1016/j.hedp.2018.08.001⟩
International audience; Material equation-of-state (EOS) models, generally providing the pressure and internal energy for a given density and temperature, are required to close the equations of hydrodynamics. As a result they are an essential piece o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cb8d58b44f887f27a63ff2dc12fed719
https://hal.science/hal-01867704
https://hal.science/hal-01867704
Publikováno v:
Physical Chemistry Chemical Physics. 17:12265-12272
Evolutionary structure searches predict two hitherto unknown phases of KCl that are the most stable in the pressure regime of 200-600 GPa. I41/amd-KCl, which has the lowest enthalpy between ∼200-350 GPa, can be thought of as being composed of two t
Publikováno v:
Physical Review B. 95
Density functional theory calculations using the quasiharmonic approximation have been used to calculate the solid Hugoniot of two polytypes of boron carbide up to 100 GPa. Under the assumption that segregation into the elemental phases occurs around
Publikováno v:
Angewandte Chemie (International ed. in English). 56(34)
At 80 GPa, phases with the PH2 stoichiometry, which are composed of simple cubic like phosphorus layers capped with hydrogen atoms and layers of H2 molecules, are predicted to be important species contributing to the recently observed superconductivi
Autor:
Eva Zurek, Andrew Shamp
Publikováno v:
Novel Superconducting Materials. 3
A priori crystal structure prediction techniques have been used to explore the phase diagrams of hydrides of main group elements under pressure. A number of novel phases with the chemical formulas MHn, n > 1 and M = Li, Na, K, Rb, Cs; MHn, n > 2 and
Publikováno v:
The Journal of Physical Chemistry C. 117:2982-2992
Evolutionary structure searches are coupled with density functional theory calculations to predict the most stable stoichiometries and structures of beryllium and barium polyhydrides, MHn with n > 2 and M = Be/Ba, under pressure. Even though the BeHn
Autor:
P. A. Sterne, D. E. Fratanduono, Gilbert Collins, Amy Lazicki, Peter M. Celliers, Sebastien Hamel, Dave Braun, Marius Millot, Andrew Shamp, K. J. Wu, Eva Zurek
Publikováno v:
Physical Review B. 94
A equation of state (EOS) experimental technique that enables the study of thermodynamic derivatives into the TPa regime is described and applied to boron carbide (${\mathrm{B}}_{4}\mathrm{C}$). Data presented here are principal Hugoniot sound speed
Publikováno v:
Journal of the American Chemical Society. 138(6)
Evolutionary algorithms (EAs) coupled with density functional theory (DFT) calculations have been used to predict the most stable hydrides of phosphorus (PHn, n = 1-6) at 100, 150, and 200 GPa. At these pressures phosphine is unstable with respect to
Publikováno v:
Inorganic Chemistry. 51:9333-9342
The cesium polyhydrides (CsH(n), n1) are predicted to become stable, with respect to decomposition into CsH and H2, at pressures as low as 2 GPa. The CsH3 stoichiometry is found to have the lowest enthalpy of formation from CsH and H2 between 30 and