HECATE SIGNED
Hydrogen at Extreme Conditions: Applying Theory to Experiment for creation, verification and understanding
Total Cost €
0EC-Contrib. €
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0HECATE project word cloud
Explore the words cloud of the HECATE project. It provides you a very rough idea of what is the project "HECATE" about.
Project "HECATE" data sheet
The following table provides information about the project.
| Coordinator |
THE UNIVERSITY OF EDINBURGH
Organization address contact info |
| Coordinator Country | United Kingdom [UK] |
| Project website | https://www2.ph.ed.ac.uk/ |
| Total cost | 2˙277˙206 € |
| EC max contribution | 2˙277˙206 € (100%) |
| Programme |
1. H2020-EU.1.1. (EXCELLENT SCIENCE - European Research Council (ERC)) |
| Code Call | ERC-2015-AdG |
| Funding Scheme | ERC-ADG |
| Starting year | 2016 |
| Duration (year-month-day) | from 2016-10-01 to 2022-09-30 |
Partnership
Take a look of project's partnership.
| # | ||||
|---|---|---|---|---|
| 1 | THE UNIVERSITY OF EDINBURGH | UK (EDINBURGH) | coordinator | 2˙277˙206.00 |
Map
Project objective
Hydrogen is the simplest and most abundant element in the universe. It exists under extreme conditions in stars and planets. Nuclear fusion, requires creating such extreme temperature and pressure on earth. Lightweight storage of hydrogen in condensed form would unleash its potential as a fuel. The behaviour of a collection of protons and electrons presents an iconic challenge in fundamental physics.
Diamond anvil cells (DAC) recently generated pressures above 400GPa, accessing conditions where the mechanical work of compression equals the chemical bonding energy. Most elements undergo dramatic structural changes in this regime, and rival predictions for hydrogen include molecular and atomic metals, superfluidity, superconductivity and one-dimensional melting. Yet when the new phase IV was discovered in 2011, it was none of these things: it was a totally unexpected complex molecular insulator. At these conditions experimental data is sparse: we must exploit it to the fullest extent, yet previous theoretical work has concentrated on routine density functional theory (DFT) simulation producing unmeasurable predictions. I will conduct a programme combining neutron scattering and Raman spectroscopy with theory and simulation focused on measurable quantities. This will require developing and implementing heuristic theories which do not currently exist.
I will develop methods to find free energy, theory to extract Raman frequencies and linewidths from simulation, and techniques to determine the signature from entanglement of quantum rotors. This requires a thorough re-examination of the quantum scattering processes in the framework of DFT, including the interaction timescale and in metals, and a full quantum treatment of indistinguishable nuclei.
Thus HECATE will be uniquely placed not only to produce new phases of hydrogen, but to reliably identify what has been found.
Publications
| year | authors and title | journal | last update |
|---|---|---|---|
| 2019 |
Victor Naden Robinson, Hongxiang Zong, Graeme J. Ackland, Gavin Woolman, Andreas Hermann On the chain-melted phase of matter published pages: 10297-10302, ISSN: 0027-8424, DOI: 10.1073/pnas.1900985116 |
Proceedings of the National Academy of Sciences 116/21 | 2020-01-30 |
| 2015 |
Graeme J. Ackland, Ioan B. Magd��u Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen published pages: , ISSN: 2331-1940, DOI: 10.1080/23311940.2015.1049477 |
Cogent Physics 2/1 | 2020-01-30 |
| 2018 |
Jack Binns, Philip Dalladay-Simpson, Mengnan Wang, Graeme J. Ackland, Eugene Gregoryanz, Ross T. Howie Formation of H 2 -rich iodine-hydrogen compounds at high pressure published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.97.024111 |
Physical Review B 97/2 | 2020-01-30 |
| 2017 |
Christian H. Loach, Graeme J. Ackland Stacking Characteristics of Close Packed Materials published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.119.205701 |
Physical Review Letters 119/20 | 2020-01-30 |
| 2017 |
Ioan B. Magdău, Graeme J. Ackland Infrared Peak Splitting from Phonon Localization in Solid Hydrogen published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.118.145701 |
Physical Review Letters 118/14 | 2020-01-30 |
| 2017 |
Graeme J. Ackland, Mihindra Dunuwille, Miguel Martinez-Canales, Ingo Loa, Rong Zhang, Stanislav Sinogeikin, Weizhao Cai, Shanti Deemyad Quantum and isotope effects in lithium metal published pages: 1254-1259, ISSN: 0036-8075, DOI: 10.1126/science.aal4886 |
Science 356/6344 | 2020-01-30 |
| 2017 |
Ioan B Magdău, Floris Balm, Graeme J Ackland Theory of high pressure hydrogen, made simple published pages: 42059, ISSN: 1742-6588, DOI: 10.1088/1742-6596/950/4/042059 |
Journal of Physics: Conference Series 950 | 2020-01-30 |
| 2018 |
Lili Qiu, Miriam Peña-Alvarez, ValentÃn G. Baonza, Mercedes Taravillo, Juan Casado, Miklos Kertesz Mechanochemistry in [6]Cycloparaphenylene: A Combined Raman Spectroscopy and Density Functional Theory Study published pages: , ISSN: 1439-4235, DOI: 10.1002/cphc.201800319 |
ChemPhysChem | 2020-01-30 |
| 2017 |
Maude Desroches, Paula Mayorga Burrezo, Joël Boismenu-Lavoie, Miriam Peña Ãlvarez, Carlos J. Gómez-GarcÃa, Jon M. Matxain, David Casanova, Jean-François Morin, Juan Casado Breaking Bonds and Forming Nanographene Diradicals with Pressure published pages: 16212-16217, ISSN: 1433-7851, DOI: 10.1002/anie.201708740 |
Angewandte Chemie International Edition 56/51 | 2020-01-30 |
| 2018 |
Gavin Woolman, Victor Naden Robinson, Miriam Marqués, Ingo Loa, Graeme J. Ackland, Andreas Hermann Structural and electronic properties of the alkali metal incommensurate phases published pages: , ISSN: 2475-9953, DOI: 10.1103/physrevmaterials.2.053604 |
Physical Review Materials 2/5 | 2020-01-30 |
| 2017 |
Ioan B. Magdău, Graeme J. Ackland Charge density wave in hydrogen at high pressure published pages: 42058, ISSN: 1742-6588, DOI: 10.1088/1742-6596/950/4/042058 |
Journal of Physics: Conference Series 950 | 2020-01-30 |
| 2017 |
Edward J. Pace, Jack Binns, Miriam Peña Alvarez, Philip Dalladay-Simpson, Eugene Gregoryanz, Ross T. Howie Synthesis and stability of hydrogen selenide compounds at high pressure published pages: 184303, ISSN: 0021-9606, DOI: 10.1063/1.5004242 |
The Journal of Chemical Physics 147/18 | 2020-01-30 |
| 2017 |
Ioan B. Magdău, Miriam Marqués, Balint Borgulya, Graeme J. Ackland Simple thermodynamic model for the hydrogen phase diagram published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.95.094107 |
Physical Review B 95/9 | 2020-01-30 |
| 2017 |
T.L. Underwood, G.J. Ackland monteswitch : A package for evaluating solid–solid free energy differences via lattice-switch Monte Carlo published pages: 204-222, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2017.02.011 |
Computer Physics Communications 215 | 2020-01-30 |
| 2017 |
Lili Qiu, Miriam Peña-Alvarez, Mercedes Taravillo, Paul J. Evans, Evan R. Darzi, Ramesh Jasti, P. Mayorga Burrezo, Juan T. López Navarrete, ValentÃn G. Baonza, Juan Casado, Miklos Kertesz High-Pressure Chemistry and the Mechanochemical Polymerization of [5]-Cyclo- p -phenylene published pages: 16593-16604, ISSN: 0947-6539, DOI: 10.1002/chem.201703435 |
Chemistry - A European Journal 23/65 | 2020-01-30 |
| 2018 |
Mengnan Wang, Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Philip Dalladay-Simpson, Ross T. Howie High pressure synthesis and stability of cobalt hydrides published pages: 144310, ISSN: 0021-9606, DOI: 10.1063/1.5026535 |
The Journal of Chemical Physics 148/14 | 2020-01-30 |
| 2017 |
Linggang Zhu, Graeme Ackland, Qing-Miao Hu, Jian Zhou, Zhimei Sun Origin of the abnormal diffusion of transition metal atoms in rutile published pages: , ISSN: 2469-9950, DOI: 10.1103/physrevb.95.245201 |
Physical Review B 95/24 | 2020-01-30 |
| 2017 |
Sam Azadi, Graeme J. Ackland The role of van der Waals and exchange interactions in high-pressure solid hydrogen published pages: 21829-21839, ISSN: 1463-9076, DOI: 10.1039/C7CP03729E |
Physical Chemistry Chemical Physics 19/32 | 2020-01-30 |
| 2018 |
Robin Turnbull, Mary-Ellen Donnelly, Mengnan Wang, Miriam Peña-Alvarez, Cheng Ji, Philip Dalladay-Simpson, Ho-kwang Mao, Eugene Gregoryanz, Ross T. Howie Reactivity of Hydrogen-Helium and Hydrogen-Nitrogen Mixtures at High Pressures published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.121.195702 |
Physical Review Letters 121/19 | 2020-01-30 |
| 2018 |
Robin Turnbull, Michael Hanfland, Jack Binns, Miguel Martinez-Canales, Mungo Frost, Miriam Marqués, Ross T. Howie, Eugene Gregoryanz Unusually complex phase of dense nitrogen at extreme conditions published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-018-07074-4 |
Nature Communications 9/1 | 2020-01-30 |
| 2017 |
Miguel Martinez-Canales, Ingo Loa, Graeme J. Ackland No experimental Fermi surface measurements have been reported or made on low-temperature martensitic lithium published pages: E8809-E8809, ISSN: 0027-8424, DOI: 10.1073/pnas.1713529114 |
Proceedings of the National Academy of Sciences 114/42 | 2020-01-30 |
| 2019 |
Iain Bethune, Ralf Banisch, Elena Breitmoser, Antonia B.K. Collis, Gordon Gibb, Gianpaolo Gobbo, Charles Matthews, Graeme J. Ackland, Benedict J. Leimkuhler MIST: A simple and efficient molecular dynamics abstraction library for integrator development published pages: 224-236, ISSN: 0010-4655, DOI: 10.1016/j.cpc.2018.10.006 |
Computer Physics Communications 236 | 2020-01-30 |
| 2019 |
Hongxiang Zong, Yufei Luo, Xiangdong Ding, Turab Lookman, Graeme J. Ackland hcp → ω phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study published pages: 126-135, ISSN: 1359-6454, DOI: 10.1016/j.actamat.2018.09.067 |
Acta Materialia 162 | 2020-01-30 |
| 2019 |
Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Mengnan Wang, Eugene Gregoryanz, Andreas Hermann, Philip Dalladay-Simpson, Ross T. Howie Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures published pages: 1109-1114, ISSN: 1948-7185, DOI: 10.1021/acs.jpclett.9b00070 |
The Journal of Physical Chemistry Letters 10/5 | 2020-01-30 |
| 2018 |
Hongxiang Zong, Ghanshyam Pilania, Xiangdong Ding, Graeme J. Ackland, Turab Lookman Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning published pages: , ISSN: 2057-3960, DOI: 10.1038/s41524-018-0103-x |
npj Computational Materials 4/1 | 2020-01-30 |
| 2019 |
Miriam Peña-Alvarez, Philip Dalladay-Simpson, Xiao-Di Liu, Veronika Afonina, Hui-Chao Zhang, Ross T. Howie, Eugene Gregoryanz Intensity of Raman modes as a temperature gauge in fluid hydrogen and deuterium published pages: 25901, ISSN: 0021-8979, DOI: 10.1063/1.5070113 |
Journal of Applied Physics 125/2 | 2020-01-30 |
| 2018 |
Martin Bäker, Joachim Rösler, Tatiana Hentrich, Graeme Ackland Influence of transition group elements on the stability of the δ - and η -phase in nickelbase alloys published pages: 15005, ISSN: 0965-0393, DOI: 10.1088/1361-651x/aa9759 |
Modelling and Simulation in Materials Science and Engineering 26/1 | 2020-01-30 |
| 2019 |
Philip Dalladay-Simpson, Jack Binns, Miriam Peña-Alvarez, Mary-Ellen Donnelly, Eran Greenberg, Vitali Prakapenka, Xiao-Jia Chen, Eugene Gregoryanz, Ross T. Howie Band gap closure, incommensurability and molecular dissociation of dense chlorine published pages: , ISSN: 2041-1723, DOI: 10.1038/s41467-019-09108-x |
Nature Communications 10/1 | 2020-01-30 |
| 2017 |
Lijia Tong, Junjie He, Zheng Chen, Bin Wang, Hongxiang Zong, Graeme J. Ackland Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN published pages: 1700260, ISSN: 1862-6254, DOI: 10.1002/pssr.201700260 |
physica status solidi (RRL) - Rapid Research Letters 11/12 | 2020-01-30 |
| 2018 |
Graeme J. Ackland, Jack Binns, Ross Howie, Miguel Martinez-Canales Icosahedral ( H 2 ) 13 supermolecule published pages: , ISSN: 2475-9953, DOI: 10.1103/physrevmaterials.2.093601 |
Physical Review Materials 2/9 | 2020-01-30 |
| 2018 |
Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson, Ross T. Howie, Pablo López RÃos, Eugene Gregoryanz, Chris J. Pickard, Richard J. Needs Structure and Metallicity of Phase V of Hydrogen published pages: , ISSN: 0031-9007, DOI: 10.1103/physrevlett.120.255701 |
Physical Review Letters 120/25 | 2020-01-30 |
| 2018 |
Philip Dalladay-Simpson, Jack Binns, Mengnan Wang, Miriam Peña-Alvarez, Edward J. Pace, Eugene Gregoryanz, Xiao-Jia Chen, Ross Howie Structures of lithium-zinc compounds at high pressures published pages: 24306, ISSN: 0021-9606, DOI: 10.1063/1.5035454 |
The Journal of Chemical Physics 149/2 | 2020-01-30 |
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