Graeme Ackland

Search results

• 2020

  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
  • isotope effect
  • molecules
  • isotopes
  • broken symmetry

• 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

• 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

  • Helium
  • Hydrogen
  • Molecules
  • helium
  • Density functional theory

• 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

  • Single crystals
  • Nucleation
  • Phase transitions
  • phase transformations
  • shock

• 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

  • Phase behavior
  • Lattice vibrations
  • Noble Gases
  • Phase stability
  • rare gases

• 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

  • cluster variation method
  • Phase diagrams
  • phase diagrams
  • predictions
  • Ground state

• 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
  • Hydrogen
  • quadrupoles
  • ground state
  • hydrogen

• 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

  • Deuterium
  • Hydrogen
  • rotors
  • deuterium
  • Rotors

• 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
  • Molecular dynamics
  • Hydrogen
  • rotors
  • Molecules

• 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
  • Hydrogen
  • X ray diffraction
  • Molecular dynamics
  • diffraction patterns

• 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
  • Mortality
  • Pandemics
  • Reproduction
  • Human Influenza

• 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
  • Molecules
  • Pressure
  • Negative thermal expansion
  • hydrogen
• 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
  • Phase transitions
  • potassium
  • Free energy
  • Alkali Metals

• 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

  • Zirconium
  • Phase transitions
  • Machine learning
  • Molecular dynamics
  • Microstructure

• 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
  • zeolites
  • learning
  • atoms
  • potassium

• 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

  • liquid hydrogen
  • Hydrogen
  • Thermodynamics
  • anomalies
  • thermodynamics

• 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
  • Drug products
  • Medicine
  • Supply chains
  • pharmaceutical
• 2018

  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, In: npj Computational Materials. 4, 1, 48.

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

  Open Access

  File

  • Interatomic Potential
  • Martensitic Transformation
  • Zirconium
  • Molecular Dynamics Simulation
  • Phase Transformation

• 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: Condensed Matter and Materials Physics. 97, 2, 6 p., 024111.

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

  Open Access

  File

• 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

  • Hydrogen
  • Molecules
  • hydrogen
  • Hydrogen storage
  • hydrogen compounds

• 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
  • Molecular dynamics
  • Amber
  • tempering
  • Tempering

• 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
• 2017

  Charge density wave in hydrogen at high pressure

  Magdau, I. B. & Ackland, G. J., 7 Nov 2017, In: Journal of Physics: Conference Series. 950, 042058.

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

  Open Access

  File

  • sampling
  • molecular dynamics
  • hydrogen
  • hydrogen atoms
  • signatures

• 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
  • Hydrogenation
  • hydrogenation
  • carrier mobility
  • polarity

• 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

• 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
  • hydrogen
  • vibration
  • infrared spectra
  • deuterium

• 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

• 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

• 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
  • titanium dioxide
  • rutile
  • transition metals
  • Doping (additives)

• 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

• 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: Condensed Matter and Materials Physics. 95, 9, 7 p., 094107.

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

  Open Access

  File

• 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

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• 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

• 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
  • water
  • gases
  • methane
  • geology
• 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

• 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
  • Alkali metals
  • Metals
  • trends
  • Melting point

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

  Ackland, G., 23 May 2016, In: MRS Advances. p. 1-9 9 p.

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

  Open Access

  File

  • quenching
  • molecular dynamics
  • vibration
  • lithium
  • sodium
• 2015

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

  Ackland, G. & Magdau, I. B., 18 Jun 2015, In: Cogent Physics. 2, 12 p., 1049477.

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

  Open Access

  File

  • molecular dynamics
  • hydrogen
  • reviewing
  • molecular structure
  • simulation

• Bearing down on hydrogen

  Ackland, G. J., 26 Jun 2015, In: Science. 348, 6242, p. 1429-1430 2 p.

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

  Open Access

  File

• 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

  • titanium-niobium alloy
  • Niobium alloys
  • Thermooxidation
  • Oxidation resistance
  • Titanium alloys

• HOW DOES NIOBIUM IMPROVE THE OXIDATION RESISTANCE OF COMMERCIALLY PURE TITANIUM?

  Ackland, G., Siemers, C., Tegner, B. E., Saksl, K., Brunke, F. & Kohnke, M., 2015, Ti-2015 conference procedings. 5 p.

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  Open Access

  File

  • oxidation resistance
  • niobium
  • titanium alloys
  • titanium
  • vanadium alloys

• 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
  • solid phases
  • lists
  • free energy
  • fluids

• Shear melting and high temperature embrittlement: theory and application to machining titanium

  Healy, C., Koch, S., Siemers, C., Mukherji, D. & Ackland, G. J., 30 Mar 2015, In: Physical Review Letters. 114, 16, 5 p., 165501.

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

  Open Access

  File

• 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
  • hydrogen
  • rotors
  • liquid phases
  • crystal structure

• Transition metal solute interactions with point defects in fcc iron from first principles

  Hepburn, D. J., MacLeod, E. & Ackland, G. J., 13 Jul 2015, In: Physical Review B: Condensed Matter and Materials Physics. 92, 1, 19 p., 014110.

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

  Open Access

  File
• 2014

  DEVELOPMENT OF OXIDATION RESISTANT TITANIUM ALLOYS BY NIOBIUM ADDITION

  Ackland, G., Siemers, C., Tegner, B. E., Saksl, K., Brunke, F. & Kohnke, M., 2014, Proceedings of Metallurgical Society of CIM ( MetSoc ) 2014: Light metals Processing .

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

  Open Access

  File

  • titanium alloys
  • niobium
  • titanium
  • oxidation
  • vanadium alloys

• Efficacious calculation of Raman spectra in high pressure hydrogen

  Ackland, G. J. & Magdau, I. B., Jun 2014, In: High Pressure Research. 34, 2, p. 198-204 7 p.

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

  File

  • Raman spectra
  • hydrogen
  • molecular dynamics
  • broken symmetry
  • methodology

• High temperature Raman analysis of hydrogen phase IV from molecular dynamics

  Magdau, I. B. & Ackland, G. J., 2014, 18TH APS-SCCM AND 24TH AIRAPT, PTS 1-19. Buttler, W., Furlanetto, M. & Evans, W. (eds.). BRISTOL: IOP Publishing Ltd., 6 p. (Journal of Physics Conference Series; vol. 500).

  Research output: Chapter in Book/Report/Conference proceeding › Conference contribution

• Mechanism for radiation damage resistance in yttrium oxide dispersion strengthened steels

  Brodrick, J., Hepburn, D. J. & Ackland, G. J., 1 Feb 2014, In: Journal of Nuclear Materials. 445, 1-3, p. 291-297 7 p.

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

  Open Access

  File

  • yttria
  • Radiation damage
  • Yttrium oxide
  • yttrium oxides
  • Steel

• Molecular dynamics simulations of compression–tension asymmetry in plasticity of Fe nanopillars

  Healy, C. J. & Ackland, G. J., 15 May 2014, In: Acta Materialia. 70, p. 105-112 8 p.

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

  Open Access

  File