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Hydrogen at Extreme Conditions: Applying Theory to Experiment for creation, verification and understanding

Total Cost €


EC-Contrib. €






 HECATE 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.

predictions    theories    raman    undergo    data    techniques    timescale    experimental    universe    energy    iconic    superconductivity    none    dft    bonding    producing    combining    unleash    reliably    compression    uniquely    spectroscopy    interaction    fuel    simulation    measurable    exists    stars    heuristic    found    free    pressure    earth    quantities    routine    full    nuclear    exist    regime    form    phases    sparse    dimensional    fundamental    cells    diamond    unmeasurable    accessing    treatment    2011    framework    simplest    things    frequencies    abundant    linewidths    re    chemical    molecular    scattering    examination    condensed    protons    conduct    neutron    collection    rotors    totally    structural    pressures    superfluidity    extract    theory    signature    implementing    discovered    storage    metals    dac    planets    hecate    rival    atomic    density    quantum    hydrogen    theoretical    anvil    electrons    equals    physics    thorough    entanglement    lightweight    fusion    indistinguishable    concentrated    mechanical    functional    400gpa    unexpected    fullest    placed    extreme    dramatic    melting    temperature    insulator    nuclei   

Project "HECATE" data sheet

The following table provides information about the project.


Organization address
postcode: EH8 9YL

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Project website
 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


Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    THE UNIVERSITY OF EDINBURGH UK (EDINBURGH) coordinator 2˙277˙206.00


 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.


year authors and title journal last update
List of publications.
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, Valentín 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 Álvarez, Carlos J. Gómez-García, 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, Valentín 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 Ríos, 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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