Graeme Ackland

Search results

• 2022

  Equation of state and strength of diamond in high pressure ramp loading

  Swift, D. C., Heuze, O., Lazicki, A., Hamel, S., Benedict, L. X., Smith, R. F., McNaney, J. M. & Ackland, G. J., 31 Jan 2022, In: Physical Review B. 105, 1, p. 1-11 11 p., 014109.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Equations of state 100%
  • Equation of State 99%
  • ramps 93%
  • Diamonds 85%
  • Diamond 81%
• 2021

  Frenkel Line in Nitrogen Terminates at the Triple Point

  Pruteanu, C. G., Kirsz, M. & Ackland, G. J., 2 Dec 2021, In: The Journal of Physical Chemistry Letters. 12, 47, p. 11609-11615 7 p.

  Research output: Contribution to journal › Article › peer-review

  • Triple Point 100%
  • Nitrogen 63%
  • coordination number 50%
  • nitrogen 49%
  • field theory (physics) 46%

• Anomalous thermophysical properties and electride transition in fcc potassium

  Zhao, L., Zong, H., Ding, X., Sun, J. & Ackland, G. J., 27 Sep 2021, In: Physical Review B. 104, 10, p. 1-8 8 p., 104107.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Electride 100%
  • Potassium 77%
  • thermophysical properties 70%
  • Face-Centered Cubic Crystal System 67%
  • Atoms 65%

• Two state model for critical points and the negative slope of the melting-curve

  Ackland, G. J., Zong, H., Robinson, V. N., Scandolo, S. & Hermann, A., 30 Aug 2021, In: Physical Review B. 104, 5, p. 1-11 11 p., 054120.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Melting 100%
  • critical point 94%
  • Electride 83%
  • melting 81%
  • slopes 78%

• High Pressure Hydrogen and the Potts Model on a Triangular Lattice

  Ehteshami, H. & Ackland, G. J., 1 Jul 2021, In: Journal of Physics: Condensed Matter. 33, 34, p. 1-7 7 p., 345402.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Potts Model 100%
  • Potts model 80%
  • Hydrogen 38%
  • Density functional theory 35%
  • hydrogen 29%

• Pressure-Induced Synthesis and Properties of an H2S-H2Se-H-2 Molecular Alloy

  Pena-Alvarez, M., Hu, H., Marques, M., Cooke, P. I. C., Donnelly, M-E., Binns, J., Gorelli, F. A., Gregoryanz, E., Dalladay-Simpson, P., Ackland, G. J. & Howie, R. T., 24 Jun 2021, In: Journal of Physical Chemistry Letters. 12, 24, p. 5738-5743 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • synthesis 100%
  • Alloy 96%
  • Chalcogen 84%
  • Pressure 80%
  • Reflectivity 79%

• Isotope quantum effects in the metallization transition in liquid hydrogen

  Van De Bund, S., Wiebe, H. & Ackland, G. J., 4 Jun 2021, In: Physical Review Letters. 126, 22, p. 1-6 6 p., 225701.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • liquid hydrogen 100%
  • isotopes 68%
  • deuterium 48%
  • zero point energy 33%
  • covalent bonds 32%

• Synthesis of Weaire–Phelan Barium Polyhydride

  Pena Alvarez, M., Binns, J., Martinez-Canales, M., Monserrat, B., Ackland, G. J., Dalladay-Simpson, P., Howie, R. T., Pickard, C. J. & Gregoryanz, E., 27 May 2021, In: The Journal of Physical Chemistry Letters. 12, 20, p. 4910-4916 7 p.

  Research output: Contribution to journal › Letter › peer-review

  Open Access

  File

  • Barium 100%
  • clathrates 90%
  • Clathrate 78%
  • barium 72%
  • Pm3n 57%

• Free electron to electride transition in dense liquid potassium

  Zong, H., Robinson, V. N., Hermann, A., Zhao, L., Scandolo, S., Ding, X. & Ackland, G. J., 17 May 2021, In: Nature Physics. 7 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • liquid potassium 100%
  • free electrons 56%
  • potassium 37%
  • thermal expansion 32%
  • liquid phases 32%

• Observation of Fundamental Mechanisms in Compression-Induced Phase Transformations Using Ultrafast X-ray Diffraction

  Armstrong, M. R., Radousky, H. B., Austin, R. A., Stavrou, E., Zong, H., Ackland, G. J., Brown, S., Crowhurst, J. C., Gleason, A. E., Granados, E., Grivickas, P., Holtgrewe, N., Lee, H. J., Li, T. T., Lobanov, S., McKeown, J. T., Nagler, B., Nam, I., Nelson, A. J., Prakapenka, V. & 6 others, Prescher, C., Roehling, J. D., Teslich, N. E., Walter, P., Goncharov, A. F. & Belof, J. L., 12 Jan 2021, In: JOM. p. 1-9 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Body-Centered Cubic Crystal System 100%
  • Phase transitions 86%
  • X ray diffraction 81%
  • Transition metals 61%
  • Shock Wave 58%
• 2020

  Covid-19: Modelling the pandemic

  Ackland, G. J., 7 Oct 2020, In: British Medical Journal (BMJ). 2 p.

  Research output: Contribution to journal › Comment/debate

  Open Access

  File

• The effect of school closures on COVID mortality: old and new predictions

  Rice, W. K. M., Wynne, B., Martin, V. J. & Ackland, G. J., 7 Oct 2020, In: British Medical Journal (BMJ). 371, m3588.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Epidemics 100%
  • Mortality 77%
  • Pandemics 41%
  • Reproduction 37%
  • Human Influenza 35%

• Understanding high pressure hydrogen with a hierarchical machine-learned potential

  Zong, H., Wiebe, H. & Ackland, G. J., 6 Oct 2020, In: Nature Communications. 11, 5014.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Hydrogen 100%
  • Pressure 56%
  • hydrogen 52%
  • Interatomic Potential 42%
  • Disordered Structure 35%

• Phase diagram of the frustrated FCC antiferromagnet from effective-field theory

  Ehteshami, H. & Ackland, G., 9 Sep 2020, In: Journal of Physics: Condensed Matter. 32, 38, 385402.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Triple Point 100%
  • cluster variation method 99%
  • Phase diagrams 87%
  • Face-Centered Cubic Crystal System 72%
  • Phase Diagrams 61%

• Quantitative rotational to librational transition in dense H2 and D2

  Pena Alvarez, M., Afonina, V., Dalladay-Simpson, P., Liu, X-D., Howie, R. T., Cooke, P., Magdau, I. B., Ackland, G. J. & Gregoryanz, E., 20 Aug 2020, In: The Journal of Physical Chemistry Letters. 11, 16, p. 6626-6631 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Deuterium 100%
  • rotors 69%
  • deuterium 64%
  • Deuterium(.) 63%
  • Hydrogen 55%

• Phase behaviour of the quantum Lennard-Jones solid

  Wiebe, H., Underwood, T. L. & Ackland, G. J., 18 Aug 2020, In: The Journal of Chemical Physics. 153, 7, 074502.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Face-Centered Cubic Crystal System 100%
  • Lattice Dynamics 92%
  • Phase Behavior 91%
  • Phase Stability 75%
  • Noble Gas Atom 67%

• Raman signal from a hindered hydrogen rotor

  Cooke, P. I. C., Magdǎu, I. B., Peña-Alvarez, M., Afonina, V., Dalladay-Simpson, P., Liu, X-D., Howie, R. T., Gregoryanz, E. & Ackland, G. J., 1 Aug 2020, In: Physical Review B. 102, 6, 064102.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Raman scattering 100%
  • Molecular dynamics 77%
  • rotors 69%
  • Molecules 67%
  • Harmonic Potential 59%

• Counterintuitive effects of isotopic doping on the phase diagram of H2-HD-D2 molecular alloy

  Liu, X-D., Dalladay-Simpson, P., Howie, R. T., Zhang, H. C., Xu, W., Binns, J., Ackland, G. J., Mao, H-K. & Gregoryanz, E., 16 Jun 2020, In: Proceedings of the National Academy of Sciences. p. 13374-13378 5 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • phase diagrams 100%
  • isotope effect 70%
  • molecules 68%
  • isotopes 55%
  • broken symmetry 28%

• Localisation effects on the Vibron Shifts in Helium-Hydrogen Mixtures

  Ramsey, S. B., Pena-Alvarez, M. & Ackland, G. J., 4 Jun 2020, In: Physical Review B. 101, 21, 214306.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Vibron 100%
  • Helium 58%
  • Molecules 50%
  • Hydrogen 41%
  • helium 40%

• Nucleation mechanism for hcp→bcc phase transformation in shock compressed Zr

  Zong, H., Ding, X. & Ackland, G., 22 Apr 2020, In: Physical Review B. 101, 14, 144105.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Body-Centered Cubic Crystal System 100%
  • Single crystals 95%
  • Nucleation 86%
  • Phase transitions 86%
  • phase transformations 73%

• Structures of solid hydrogen at 300K

  Ackland, G. J. & Loveday, J. S., 18 Mar 2020, In: Physical Review B. 101, 9, 094104.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Diffraction patterns 100%
  • X ray diffraction 69%
  • Molecular dynamics 59%
  • diffraction patterns 58%
  • Hydrogen 55%

• Quadrupole Arrangements and the Ground State of Solid Hydrogen

  Bund, S. V. D. & Ackland, G. J., 10 Jan 2020, In: Physical Review B. 101, 1, 014103.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Ground state 100%
  • Face-Centered Cubic Crystal System 71%
  • Quadrupole 64%
  • quadrupoles 55%
  • Hydrogen 53%
• 2019

  Amorphous mediated commensurate-incommensurate phase transition in dense potassium

  Zhao, L., Zong, H., Ding, X. & Ackland, G., 14 Nov 2019, (Accepted/In press) In: Physical Review B.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Potassium 100%
  • Phase transitions 84%
  • potassium 81%
  • Free energy 64%
  • Amorphous Material 56%

• Thermodynamic anomalies and three distinct liquid-liquid transitions in warm dense liquid hydrogen

  Geng, H. Y., Wu, Q., Marques, M. & Ackland, G., 28 Oct 2019, In: Physical Review B. 100, 13

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Transition of Liquid Modification 100%
  • liquid hydrogen 71%
  • Thermodynamics 47%
  • anomalies 44%
  • Hydrogen 44%

• On the Chain-Melted Phase of Matter

  Naden robinson, V., Zong, H., Ackland, G., Woolman, G. & Hermann, A., 21 May 2019, In: Proceedings of the National Academy of Sciences.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • sublattices 100%
  • zeolites 28%
  • learning 27%
  • atoms 25%
  • potassium 25%

• The Role of Trust in a Self-Organising Pharmaceutical Supply Chain Model with Variable Drug Quality and Imperfect Information

  Ackland, G., Chattoe-Brown, E., Hamill, H., Hampshire, K. R., Mariwah, S. & Mshana, G., 31 Mar 2019, In: Journal of Artificial Societies and Social Simulation.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Imperfect information 100%
  • Drug products 69%
  • Medicine 63%
  • Supply chains 62%
  • pharmaceutical 59%

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

  Zong, H., Luo, Y., Ding, X., Lookman, T. & Ackland, G. J., 1 Jan 2019, In: Acta Materialia. 162, p. 126-135 10 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Interatomic Potential 100%
  • Zirconium 85%
  • Body-Centered Cubic Crystal System 81%
  • Phase transitions 70%
  • Molecular Dynamics 50%
• 2018

  MIST: A Simple and Efficient Molecular Dynamics Abstraction Library for Integrator Development

  Bethune, I., Banisch, R., Breitmoser, E., Collis, A., Gibb, G., Gobbo, G., Matthews, C., Ackland, G. & Leimkuhler, B., 17 Oct 2018, In: Computer Physics Communications.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • integrators 100%
  • Molecular dynamics 92%
  • Amber 87%
  • tempering 66%
  • Tempering 61%

• Icosahedral (H2)13 supermolecule

  Ackland, G. & Martinez-Canales, M., 4 Sep 2018, In: Physical Review Materials. 2, 9

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Molecules 100%
  • Hydrogen 81%
  • hydrogen 62%
  • Hydrogen storage 43%
  • hydrogen compounds 42%

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

  Zong, H., Pilania, G., Ding, X., Ackland, G. J. & Lookman, T., 24 Aug 2018, (E-pub ahead of print) In: npj Computational Materials. 4, 1, 48.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Interatomic Potential 100%
  • Martensitic Transformation 93%
  • Molecular Dynamics Simulation 84%
  • Phase Transformation 82%
  • Zirconium 68%

• Structural and electronic properties of the alkali metal incommensurate phases

  Woolman, G., Naden Robinson, V., Marqués, M., Loa, I., Ackland, G. J. & Hermann, A., 11 May 2018, In: Physical Review Materials. 2, 5, 12 p., 053604.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

• Formation of H2-rich iodine-hydrogen compounds at high pressure

  Binns, J., Dalladay-Simpson, P., Wang, M., Ackland, G., Gregoryanz, E. & Howie, R. T., 24 Jan 2018, In: Physical Review B. 97, 2, 6 p., 024111.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • hydrogen compounds 100%
  • Iodine 81%
  • laser heating 72%
  • iodine 63%
  • isolation 57%
• 2017

  Influence of transition group elements on the stability of the delta- and eta-phase in nickelbase alloys

  Baeker, M., Roesler, J., Hentrich, T. & Ackland, G., 7 Dec 2017, In: Modelling and simulation in materials science and engineering. 26, 1, 15 p., 015005.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Forging 100%
  • forging 62%
  • Influence 53%
  • Alloy 48%
  • Density functional theory 34%

• Stacking Characteristics of Close Packed Materials

  Loach, C. H. & Ackland, G. J., 17 Nov 2017, In: Physical Review Letters. 119, 20, 5 p., 205701.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • density functional theory 100%
  • expansion 81%
  • Lennard-Jones potential 80%
  • thermodynamic equilibrium 72%
  • continuity 67%

• Charge density wave in hydrogen at high pressure

  Magdau, I. B. & Ackland, G. J., 7 Nov 2017, (E-pub ahead of print) In: Journal of Physics: Conference Series. 950, 042058.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • sampling 100%
  • molecular dynamics 86%
  • hydrogen 73%
  • hydrogen atoms 56%
  • signatures 48%

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

  Martinez-Canales, M., Loa, I. & Ackland, G. J., 17 Oct 2017, In: Proceedings of the National Academy of Sciences. 114, 42, p. E8809-E8809 1 p.

  Research output: Contribution to journal › Letter › peer-review

• Hydrogenation induced carrier mobility polarity reversal in single layer AlN

  Ackland, G. & Zong, H., 27 Sep 2017, In: physica status solidi (RRL) - Rapid Research Letters.

  Research output: Contribution to journal › Article › peer-review

  File

  • Carrier mobility 100%
  • Hydrogenation 84%
  • hydrogenation 73%
  • carrier mobility 68%
  • polarity 62%

• When immiscible becomes miscible—Methane in water at high pressures

  Pruteanu, C. G., Ackland, G. J., Poon, W. C. K. & Loveday, J. S., 23 Aug 2017, In: Science Advances. 3, 8, e1700240.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • solubility 100%
  • water 62%
  • gases 42%
  • methane 38%
  • geology 20%

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

  Azadi, S. & Ackland, G. J., 2 Aug 2017, In: Physical Chemistry Chemical Physics. 19, 32, p. 21829-21839 11 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Exchange Interaction 100%
  • Van Der Waals Force 89%
  • functionals 83%
  • Pbcn 80%
  • hydrogen 54%

• Quantum and isotope effects in lithium metal

  Ackland, G. J., Dunuwille, M., Martinez-Canales, M., Loa, I., Zhang, R., Sinogeikin, S., Cai, W. & Deemyad, S., 23 Jun 2017, In: Science. 356, 6344, p. 1254-1259 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • isotope effect 100%
  • lithium 81%
  • ground state 60%
  • metals 46%
  • crystal structure 36%

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

  Underwood, T. L. & Ackland, G. J., 1 Jun 2017, In: Computer Physics Communications. 215, p. 204-222 19 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  • Free energy 100%
  • switches 68%
  • free energy 68%
  • Switches 60%
  • files 27%

• Origin of the abnormal diffusion of transition metal in rutile

  Ackland, G., Zhu, L., Hu, Q-M., Zhou, J. & Sun, Z., 1 Jun 2017, In: Physical review B: Condensed matter and materials physics. 95, 245201

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Transition metals 100%
  • rutile 71%
  • Rutile 66%
  • transition metals 56%
  • Transition Element 49%

• Infrared Peak Splitting from Phonon Localization in Solid Hydrogen

  Magdău, I. B. & Ackland, G. J., 7 Apr 2017, In: Physical Review Letters. 118, 14, 145701.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • phonons 100%
  • hydrogen 90%
  • vibration 72%
  • infrared spectra 69%
  • deuterium 68%

• Simple thermodynamic model for the hydrogen phase diagram

  Magdau, I. B., Marques, M., Borgulya, B. & Ackland, G. J., 13 Mar 2017, In: Physical Review B. 95, 9, 7 p., 094107.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Correspondence Principle 100%
  • Condensed Matter 82%
  • Phase diagrams 68%
  • Quantum Mechanics 62%
  • Isotope Effect 54%
• 2016

  Development of an interatomic potential for the simulation of Defects, Plasticity and Phase Transformations in Titanium

  Mendelev, M. I., Underwood, T. & Ackland, G., 17 Oct 2016, In: The Journal of Chemical Physics. 145, 15, 11 p., 154102.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Interatomic Potential 100%
  • Body-Centered Cubic Crystal System 81%
  • Plastic Property 79%
  • Phase Transition Temperature 75%
  • plastic properties 63%

• Rapid Equilibration by algorithmic quenching the ringing mode in molecular dynamics

  Ackland, G., 23 May 2016, (E-pub ahead of print) In: MRS Advances. p. 1-9 9 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Acoustic Phonon 100%
  • Phonons 89%
  • Molecular dynamics 64%
  • Lithium 63%
  • Crystalline materials 59%

• Property trends in simple metals: An empirical potential approach

  Nichol, A. & Ackland, G. J., 2 May 2016, In: Physical Review B. 93, 18, 6 p., 184101.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Alkali metals 100%
  • Alkali Metal 66%
  • trends 52%
  • Melting point 49%
  • alkali metals 45%
• 2015

  Lattice-switch Monte Carlo: the fcc-bcc problem

  Underwood, T. L. & Ackland, G. J., 3 Dec 2015, In: Journal of Physics: Conference Series. 640, 1, 012030.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • switches 100%
  • solid phases 76%
  • lists 42%
  • free energy 33%
  • fluids 24%

• Theory of high pressure hydrogen, made simple

  Magdau, I. B., Balm, F. & Ackland, G. J., 1 Dec 2015, In: Journal of Physics: Conference Series. 950, 7 p., 042059.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • thermodynamics 100%
  • hydrogen 90%
  • rotors 73%
  • liquid phases 62%
  • crystal structure 58%

• High temperature oxidation resistance in titanium-niobium alloys

  Tegner, B. E., Zhu, L., Siemers, C., Saksl, K. & Ackland, G. J., 15 Sep 2015, In: Journal of alloys and compounds. 643, p. 100-105 6 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Niobium alloys 100%
  • Thermooxidation 80%
  • Oxidation resistance 74%
  • Titanium alloys 61%
  • Alloy 41%