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

Publications

Peer reviewed articles (33)

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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 116/21, 2019, Page(s) 10297-10302, ISSN 0027-8424
Publisher: National Academy of Sciences
DOI: 10.1073/pnas.1900985116