Edinburgh Research Explorer

Graeme Ackland

Chair in Computer Simulation

  1. 2020
  2. Covid-19: Modelling the pandemic

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

    Research output: Contribution to journalComment/debate

  3. 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 journalArticle

  4. 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 journalArticle

  5. 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 journalArticle

  6. 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 journalArticle

  7. 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 journalArticle

  8. 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 (PNAS). p. 13374-13378 5 p.

    Research output: Contribution to journalArticle

  9. 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 journalArticle

  10. 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 journalArticle

  11. 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 journalArticle

  12. 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 journalArticle

  13. 2019
  14. 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 journalArticle

  15. 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 journalArticle

  16. 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 (PNAS).

    Research output: Contribution to journalArticle

  17. 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 journalArticle

  18. 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 journalArticle

  19. 2018
  20. 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 journalArticle

  21. Icosahedral (H2)13 supermolecule

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

    Research output: Contribution to journalArticle

  22. 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 journalArticle

  23. 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 journalArticle

  24. 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 journalArticle

  25. 2017
  26. 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 journalArticle

  27. 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 journalArticle

  28. 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 journalArticle

  29. 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 (PNAS). 114, 42, p. E8809-E8809 1 p.

    Research output: Contribution to journalLetter

  30. Hydrogenation induced carrier mobility polarity reversal in single layer AlN

    Ackland, G. & Zong, H., 27 Sep 2017, In : Physica Status Solidi (RRL).

    Research output: Contribution to journalArticle

  31. 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 journalArticle

  32. 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 journalArticle

  33. 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 journalArticle

  34. 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 journalArticle

  35. 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 journalArticle

  36. 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 journalArticle

  37. 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 journalArticle

  38. 2016
  39. 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 journalArticle

  40. 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 journalArticle

  41. 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 journalArticle

  42. 2015
  43. 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 journalArticle

  44. 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 journalArticle

  45. 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 journalArticle

  46. 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 journalArticle

  47. Bearing down on hydrogen

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

    Research output: Contribution to journalEditorial

  48. 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 journalArticle

  49. 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 journalArticle

  50. 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 proceedingConference contribution

  51. 2014
  52. Phonon Localization by Mass Disorder in Dense Hydrogen-Deuterium Binary Alloy

    Howie, R. T., Magdau, I. B., Goncharov, A. F., Ackland, G. J. & Gregoryanz, E., 24 Oct 2014, In : Physical Review Letters. 113, 17, 5 p., 175501.

    Research output: Contribution to journalArticle

  53. Probing atomic environments in alloys by electron spectroscopy

    Underwood, T. L., Ackland, G. J. & Cole, R. J., 8 Jul 2014, In : Physical Review B: Condensed Matter and Materials Physics. 90, 1, 14 p., 014201.

    Research output: Contribution to journalArticle

  54. 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 journalArticle

  55. 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 journalArticle

  56. 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 journalArticle

  57. 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 proceedingConference contribution

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