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

Project Information

HECATE

Grant agreement ID: 695527

DOI 10.3030/695527

Project closed

EC signature date 25 April 2016

Start date 1 October 2016

End date 31 March 2023

Funded under

• EXCELLENT SCIENCE - European Research Council (ERC)

Total cost € 2 277 206,00

EU contribution € 2 277 206,00

Coordinated by

THE UNIVERSITY OF EDINBURGH
United Kingdom

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Publications

Peer reviewed articles (46)

Compression and information entropy of binary strings from the collision history of three hard balls

Author(s): Vedak, Matej; Ackland, Graeme J
Published in: J.Phys communications, 2023, ISSN 2399-6528
Publisher: iop
DOI: 10.1088/2399-6528/acd2a3

H₂ Chemical Bond in a High-Pressure Crystalline Environment

Author(s): Miriam Marqués; Miriam Peña-Alvarez; Miguel Martínez-Canales; Graeme J. Ackland
Published in: J Physical Chemistry C, 2023, ISSN 1932-7447
Publisher: American Chemical Society
DOI: 10.1021/acs.jpcc.3c02366

Pressure-Induced Synthesis and Properties of an H2S-H2Se-H2 Molecular Alloy.

Author(s): Miriam Peña-Alvarez; Huixin Hu; Miriam Marqués; Peter Cooke; Mary-Ellen Donnelly; Jack Binns; Federico A. Gorelli; Eugene Gregoryanz; Philip Dalladay-Simpson; Graeme J. Ackland; Ross T. Howie
Published in: Journal of Physical Chemistry Letters, Issue 12, 2021, Page(s) 5738, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c01406

Detectability of core-level crossing and electronic topological transformations: The case of osmium

Author(s): Graeme Ackland; Gavin Woolman
Published in: Physical Review B, Issue 106, 2022, Page(s) 1081102, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.106.l081102

Raman signal from a hindered hydrogen rotor

Author(s): Peter Cooke; Ioan B. Magdău; Ioan B. Magdău; Miriam Peña-Alvarez; Veronika Afonina; Philip Dalladay-Simpson; Xiao-Di Liu; Ross T. Howie; Eugene Gregoryanz; Eugene Gregoryanz; Graeme J. Ackland
Published in: Phys.Rev.B, Issue 102, 2020, Page(s) 064102, ISSN 2469-9950
Publisher: APS

Enhancing the stability of the <i>ω</i> phase of zirconium alloys via local interlayer twists

Author(s): Hongjiang Li; Long Zhao; Hongxiang Zong; Xiangdong Ding; Turab Lookman; Jun Sun; Graeme J. Ackland
Published in: Physical Review B., Issue 107, 2023, Page(s) 184117, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.107.184117

The role of van der Waals and exchange interactions in high-pressure solid hydrogen

Author(s): Sam Azadi, Graeme J. Ackland
Published in: Physical Chemistry Chemical Physics, Issue 19/32, 2017, Page(s) 21829-21839, ISSN 1463-9076
Publisher: Royal Society of Chemistry
DOI: 10.1039/C7CP03729E

Structural and electronic properties of the alkali metal incommensurate phases

Author(s): Gavin Woolman, Victor Naden Robinson, Miriam Marqués, Ingo Loa, Graeme J. Ackland, Andreas Hermann
Published in: Physical Review Materials, Issue 2/5, 2018, ISSN 2475-9953
Publisher: IoP
DOI: 10.1103/physrevmaterials.2.053604

Quantum and isotope effects in lithium metal

Author(s): Graeme J. Ackland, Mihindra Dunuwille, Miguel Martinez-Canales, Ingo Loa, Rong Zhang, Stanislav Sinogeikin, Weizhao Cai, Shanti Deemyad
Published in: Science, Issue 356/6344, 2017, Page(s) 1254-1259, ISSN 0036-8075
Publisher: American Association for the Advancement of Science
DOI: 10.1126/science.aal4886

Infrared Peak Splitting from Phonon Localization in Solid Hydrogen

Author(s): Ioan B. Magdău, Graeme J. Ackland
Published in: Physical Review Letters, Issue 118/14, 2017, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.118.145701

Origin of the abnormal diffusion of transition metal atoms in rutile

Author(s): Linggang Zhu, Graeme Ackland, Qing-Miao Hu, Jian Zhou, Zhimei Sun
Published in: Physical Review B, Issue 95/24, 2017, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.95.245201

Stacking Characteristics of Close Packed Materials

Author(s): Christian H. Loach, Graeme J. Ackland
Published in: Physical Review Letters, Issue 119/20, 2017, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.119.205701

Simple thermodynamic model for the hydrogen phase diagram

Author(s): Ioan B. Magdău, Miriam Marqués, Balint Borgulya, Graeme J. Ackland
Published in: Physical Review B, Issue 95/9, 2017, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.95.094107

Formation of H 2 -rich iodine-hydrogen compounds at high pressure

Author(s): Jack Binns, Philip Dalladay-Simpson, Mengnan Wang, Graeme J. Ackland, Eugene Gregoryanz, Ross T. Howie
Published in: Physical Review B, Issue 97/2, 2018, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.97.024111

monteswitch : A package for evaluating solid–solid free energy differences via lattice-switch Monte Carlo

Author(s): T.L. Underwood, G.J. Ackland
Published in: Computer Physics Communications, Issue 215, 2017, Page(s) 204-222, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2017.02.011

Charge density wave in hydrogen at high pressure

Author(s): Ioan B. Magdău, Graeme J. Ackland
Published in: Journal of Physics: Conference Series, Issue 950, 2017, Page(s) 042058, ISSN 1742-6588
Publisher: Institute of Physics
DOI: 10.1088/1742-6596/950/4/042058

Theory of high pressure hydrogen, made simple

Author(s): Ioan B Magdău, Floris Balm, Graeme J Ackland
Published in: Journal of Physics: Conference Series, Issue 950, 2017, Page(s) 042059, ISSN 1742-6588
Publisher: Institute of Physics
DOI: 10.1088/1742-6596/950/4/042059

When immiscible becomes miscible—Methane in water at high pressures

Author(s): Ciprian G. Pruteanu, Graeme J. Ackland, Wilson C. K. Poon, John S. Loveday
Published in: Science Advances, Issue 3/8, 2017, Page(s) e1700240, ISSN 2375-2548
Publisher: AAAS
DOI: 10.1126/sciadv.1700240

Synthesis and stability of hydrogen selenide compounds at high pressure

Author(s): Edward J. Pace, Jack Binns, Miriam Peña Alvarez, Philip Dalladay-Simpson, Eugene Gregoryanz, Ross T. Howie
Published in: The Journal of Chemical Physics, Issue 147/18, 2017, Page(s) 184303, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5004242

Breaking Bonds and Forming Nanographene Diradicals with Pressure

Author(s): 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
Published in: Angewandte Chemie International Edition, Issue 56/51, 2017, Page(s) 16212-16217, ISSN 1433-7851
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/anie.201708740

Mechanochemistry in [6]Cycloparaphenylene: A Combined Raman Spectroscopy and Density Functional Theory Study

Author(s): Lili Qiu, Miriam Peña-Alvarez, Valentín G. Baonza, Mercedes Taravillo, Juan Casado, Miklos Kertesz
Published in: ChemPhysChem, 2018, ISSN 1439-4235
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/cphc.201800319

High pressure synthesis and stability of cobalt hydrides

Author(s): Mengnan Wang, Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Philip Dalladay-Simpson, Ross T. Howie
Published in: The Journal of Chemical Physics, Issue 148/14, 2018, Page(s) 144310, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5026535

High-Pressure Chemistry and the Mechanochemical Polymerization of [5]-Cyclo- p -phenylene

Author(s): 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
Published in: Chemistry - A European Journal, Issue 23/65, 2017, Page(s) 16593-16604, ISSN 0947-6539
Publisher: John Wiley & Sons Ltd.
DOI: 10.1002/chem.201703435

Structures of lithium-zinc compounds at high pressures

Author(s): Philip Dalladay-Simpson, Jack Binns, Mengnan Wang, Miriam Peña-Alvarez, Edward J. Pace, Eugene Gregoryanz, Xiao-Jia Chen, Ross Howie
Published in: The Journal of Chemical Physics, Issue 149/2, 2018, Page(s) 024306, ISSN 0021-9606
Publisher: American Institute of Physics
DOI: 10.1063/1.5035454

Hydrogenation Induced Carrier Mobility Polarity Reversal in Monolayer AlN

Author(s): Lijia Tong, Junjie He, Zheng Chen, Bin Wang, Hongxiang Zong, Graeme J. Ackland
Published in: physica status solidi (RRL) - Rapid Research Letters, Issue 11/12, 2017, Page(s) 1700260, ISSN 1862-6254
Publisher: Wiley - VCH Verlag GmbH & CO. KGaA
DOI: 10.1002/pssr.201700260

Developing an interatomic potential for martensitic phase transformations in zirconium by machine learning

Author(s): Hongxiang Zong, Ghanshyam Pilania, Xiangdong Ding, Graeme J. Ackland, Turab Lookman
Published in: npj Computational Materials, Issue 4/1, 2018, ISSN 2057-3960
Publisher: Nature
DOI: 10.1038/s41524-018-0103-x

Icosahedral ( H 2 ) 13 supermolecule

Author(s): Graeme J. Ackland, Jack Binns, Ross Howie, Miguel Martinez-Canales
Published in: Physical Review Materials, Issue 2/9, 2018, ISSN 2475-9953
Publisher: American Physical Society
DOI: 10.1103/physrevmaterials.2.093601

No experimental Fermi surface measurements have been reported or made on low-temperature martensitic lithium

Author(s): Miguel Martinez-Canales, Ingo Loa, Graeme J. Ackland
Published in: Proceedings of the National Academy of Sciences, Issue 114/42, 2017, Page(s) E8809-E8809, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.1713529114

Reactivity of Hydrogen-Helium and Hydrogen-Nitrogen Mixtures at High Pressures

Author(s): Robin Turnbull, Mary-Ellen Donnelly, Mengnan Wang, Miriam Peña-Alvarez, Cheng Ji, Philip Dalladay-Simpson, Ho-kwang Mao, Eugene Gregoryanz, Ross T. Howie
Published in: Physical Review Letters, Issue 121/19, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.121.195702

Unusually complex phase of dense nitrogen at extreme conditions

Author(s): Robin Turnbull, Michael Hanfland, Jack Binns, Miguel Martinez-Canales, Mungo Frost, Miriam Marqués, Ross T. Howie, Eugene Gregoryanz
Published in: Nature Communications, Issue 9/1, 2018, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-018-07074-4

MIST: A simple and efficient molecular dynamics abstraction library for integrator development

Author(s): Iain Bethune, Ralf Banisch, Elena Breitmoser, Antonia B.K. Collis, Gordon Gibb, Gianpaolo Gobbo, Charles Matthews, Graeme J. Ackland, Benedict J. Leimkuhler
Published in: Computer Physics Communications, Issue 236, 2019, Page(s) 224-236, ISSN 0010-4655
Publisher: Elsevier BV
DOI: 10.1016/j.cpc.2018.10.006

hcp → ω phase transition mechanisms in shocked zirconium: A machine learning based atomic simulation study

Author(s): Hongxiang Zong, Yufei Luo, Xiangdong Ding, Turab Lookman, Graeme J. Ackland
Published in: Acta Materialia, Issue 162, 2019, Page(s) 126-135, ISSN 1359-6454
Publisher: Elsevier BV
DOI: 10.1016/j.actamat.2018.09.067

Structure and Metallicity of Phase V of Hydrogen

Author(s): Bartomeu Monserrat, Neil D. Drummond, Philip Dalladay-Simpson, Ross T. Howie, Pablo López Ríos, Eugene Gregoryanz, Chris J. Pickard, Richard J. Needs
Published in: Physical Review Letters, Issue 120/25, 2018, ISSN 0031-9007
Publisher: American Physical Society
DOI: 10.1103/physrevlett.120.255701

Intensity of Raman modes as a temperature gauge in fluid hydrogen and deuterium

Author(s): Miriam Peña-Alvarez, Philip Dalladay-Simpson, Xiao-Di Liu, Veronika Afonina, Hui-Chao Zhang, Ross T. Howie, Eugene Gregoryanz
Published in: Journal of Applied Physics, Issue 125/2, 2019, Page(s) 025901, ISSN 0021-8979
Publisher: American Institute of Physics
DOI: 10.1063/1.5070113

Band gap closure, incommensurability and molecular dissociation of dense chlorine

Author(s): Philip Dalladay-Simpson, Jack Binns, Miriam Peña-Alvarez, Mary-Ellen Donnelly, Eran Greenberg, Vitali Prakapenka, Xiao-Jia Chen, Eugene Gregoryanz, Ross T. Howie
Published in: Nature Communications, Issue 10/1, 2019, ISSN 2041-1723
Publisher: Nature Publishing Group
DOI: 10.1038/s41467-019-09108-x

Influence of transition group elements on the stability of the δ - and η -phase in nickelbase alloys

Author(s): Martin Bäker, Joachim Rösler, Tatiana Hentrich, Graeme Ackland
Published in: Modelling and Simulation in Materials Science and Engineering, Issue 26/1, 2018, Page(s) 015005, ISSN 0965-0393
Publisher: Institute of Physics Publishing
DOI: 10.1088/1361-651x/aa9759

Direct Reaction between Copper and Nitrogen at High Pressures and Temperatures

Author(s): Jack Binns, Mary-Ellen Donnelly, Miriam Peña-Alvarez, Mengnan Wang, Eugene Gregoryanz, Andreas Hermann, Philip Dalladay-Simpson, Ross T. Howie
Published in: The Journal of Physical Chemistry Letters, Issue 10/5, 2019, Page(s) 1109-1114, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.9b00070

Appraisal of the realistic accuracy of molecular dynamics of high-pressure hydrogen

Author(s): Graeme J. Ackland, Ioan B. Magd��u
Published in: Cogent Physics, Issue 2/1, 2015, ISSN 2331-1940
Publisher: Taylor and Francis
DOI: 10.1080/23311940.2015.1049477

On the chain-melted phase of matter

Author(s): Victor Naden Robinson, Hongxiang Zong, Graeme J. Ackland, Gavin Woolman, Andreas Hermann
Published in: Proceedings of the National Academy of Sciences, Issue 116/21, 2019, Page(s) 10297-10302, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.1900985116

Chemically Assisted Precompression of Hydrogen Molecules in Alkaline-Earth Tetrahydrides

Author(s): Miriam Peña-Alvarez; Jack Binns; Miriam Marqués; Mikhail A. Kuzovnikov; Philip Dalladay-Simpson; Chris J. Pickard; Graeme J. Ackland; Eugene Gregoryanz; Ross T. Howie
Published in: The journal of physical chemistry letters, Issue 13, 2022, Page(s) 8447, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02157

Krypton and the Fundamental Flaw of the Lennard-Jones Potential

Author(s): Ciprian G. Pruteanu; John S. Loveday; Graeme J. Ackland; John E. Proctor
Published in: J Phys Chem Letters, 2023, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.2c02004

Structures of solid hydrogen at 300 K

Author(s): Graeme J. Ackland; John Loveday
Published in: Physical Review B ,, Issue 101, 2020, Page(s) 094104, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.101.094104

Quantitative Rotational to Librational Transition in Dense H2 and D2.

Author(s): Miriam Peña-Alvarez; Veronika Afonina; Philip Dalladay-Simpson; Xiao-Di Liu; Ross T. Howie; Peter Cooke; Ioan B. Magdău; Graeme J. Ackland; Eugene Gregoryanz; Eugene Gregoryanz
Published in: Journal Chemical Physics Letters, Issue 7, 2019, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.0c01736

Properties and phase diagram of (H 2 S)2 H 2

Author(s): Edward J. Pace; Xiao-Di Liu; Philip Dalladay-Simpson; Jack Binns; Miriam Peña-Alvarez; J. Paul Attfield; Ross T. Howie; Eugene Gregoryanz; Eugene Gregoryanz
Published in: Phys Rev B, Issue 101, 2020, Page(s) 174511, ISSN 2469-9950
Publisher: APS
DOI: 10.1103/physrevb.101.174511

Phase behavior of the quantum Lennard-Jones solid.

Author(s): Heather Wiebe; Tom L. Underwood; Graeme J. Ackland
Published in: The Journal of Chemical Physics, Issue 153, 2020, Page(s) 074502, ISSN 1932-7455
Publisher: ACS
DOI: 10.1063/5.0017973

Synthesis of Weaire-Phelan Barium Polyhydride.

Author(s): Miriam Peña-Alvarez; Jack Binns; Miguel Martinez-Canales; Bartomeu Monserrat; Graeme J. Ackland; Philip Dalladay-Simpson; Ross T. Howie; Chris J. Pickard; Chris J. Pickard; Eugene Gregoryanz
Published in: Journal of Physical Chemistry Letters, Issue 12, 2020, Page(s) 4910-4916, ISSN 1948-7185
Publisher: American Chemical Society
DOI: 10.1021/acs.jpclett.1c00826

Other (2)

Non-existence of the s-f transition in structures of solid gadolinium at pressure

Author(s): Li, Qingchen; Ehteshami, Hossein; Munro, Keith; McMahon, Malcolm I; Ackland, Graeme J.
Published in: Issue 1, 2021
Publisher: arXiV
DOI: 10.48550/arxiv.2007.10728

The raman signal of a hindered rotor

Author(s): Cooke, Peter I. C.; Magdǎu, Ioan B.; Peña-Alvarez, Miriam; Afonina, Veronika; Dalladay-Simpson, Philip; Liu, Xiao-Di; Howie, Ross T.; Gregoryanz, Eugene; Ackland, Graeme J.
Published in: Issue 3, 2020
Publisher: arXiV
DOI: 10.48550/arxiv.2004.04449