Edinburgh Research Explorer

Graeme Ackland

Chair in Computer Simulation

  1. Ab initio quasiharmonic equations of state for dynamically stabilized soft-mode materials

    Drummond, N. D. & Ackland, G. J., 2002, In: Physical Review B: Condensed Matter and Materials Physics. 65, 14 p., 184104.

    Research output: Contribution to journalArticlepeer-review

  2. A THEORETICAL-STUDY OF PRESSURE EFFECTS ON SELENIUM-I

    CLARK, SJ., ACKLAND, GJ., AKBARZADEH, H. & Ackland, G., 1995, In: Journal of Physics and Chemistry of Solids. 56, 3-4, p. 329-334 6 p.

    Research output: Contribution to journalArticlepeer-review

  3. A dynamic mechanism for retrograde solid solubility

    Ackland, G., Jul 1991, In: Philosophical Magazine Letters. 64, 1, p. 15-19 5 p.

    Research output: Contribution to journalArticlepeer-review

  4. A first principles and mean field investigation of the conformational properties of 5CB

    Adam, CJ., Ferrarini, A., Wilson, MR., Ackland, GJ. & Crain, J., 20 Aug 1999, In: Molecular Physics. 97, 4, p. 541-550 10 p.

    Research output: Contribution to journalArticlepeer-review

  5. A theoretical study of selenium I under high pressure

    Akbarzadeh, H., Clark, S. J. & Ackland, G. J., 25 Oct 1993, In: Journal of Physics: Condensed Matter. 5, 43, p. 8065-8074 10 p.

    Research output: Contribution to journalArticlepeer-review

  6. ALUMINIUM Simple metal no more

    McMahon, M. I. & Ackland, G. J., Aug 2010, In: Nature Materials. 9, 8, p. 607-608 2 p.

    Research output: Contribution to journalComment/debatepeer-review

  7. AN IMPROVED N-BODY SEMIEMPIRICAL MODEL FOR BODY-CENTERED CUBIC TRANSITION-METALS

    ACKLAND, GJ., THETFORD, R. & Ackland, G., Jul 1987, In: Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties. 56, 1, p. 15-30 16 p.

    Research output: Contribution to journalArticlepeer-review

  8. APPLICATION OF MANY-BODY POTENTIALS TO NOBLE-METAL ALLOYS

    ACKLAND, GJ., VITEK, N. V. & Ackland, G., 1989, ATOMISTIC SIMULATION OF MATERIALS : BEYOND PAIR POTENTIALS. VITEK & SROLOVITZ, DJ. (eds.). NEW YORK: PLENUM PRESS DIV PLENUM PUBLISHING CORP, p. 193-202 10 p.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

  9. ATOMIC-STRUCTURE AND CHEMICAL-COMPOSITION OF GRAIN-BOUNDARIES IN L1(2) INTERMETALLIC COMPOUNDS - RELATION TO INTERGRANULAR BRITTLENESS

    YAN, M., VITEK, V., ACKLAND, GJ. & Ackland, G., 1992, ORDERED INTERMETALLICS - PHYSICAL METALLURGY AND MECHANICAL BEHAVIOUR. LIU, CT., CAHN, RW. & SAUTHOFF, G. (eds.). DORDRECHT: Kluwer Academic Publishers, p. 335-353 19 p. (NATO ADVANCED SCIENCE INSTITUTES SERIES, SERIES E, APPLIED SCIENCES; vol. 213).

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

  10. ATOMISTIC MODELING OF EXTENDED DEFECTS IN METALLIC ALLOYS - DISLOCATIONS AND GRAIN-BOUNDARIES IN L12 COMPOUNDS

    VITEK, N. V., ACKLAND, GJ., CSERTI, J. & Ackland, G., 1991, ALLOY PHASE STABILITY AND DESIGN. STOCKS, GM., POPE, DP. & GIAMEI, AF. (eds.). PITTSBURGH: MATERIALS RESEARCH SOC, p. 237-251 15 p. (MATERIALS RESEARCH SOCIETY SYMPOSIUM PROCEEDINGS; vol. 186).

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

  11. Ab initio calculations and interatomic potentials for iron and iron alloys: Achievements within the Perfect Project

    Malerba, L., Ackland, G., Becquart, C. S., Bonny, G., Domain, C., Dudarev, S. L., Fu, C. -C., Hepburn, D., Marinica, M. C., Olsson, P., Raulot, J. M., Pasianot, R. C., Soisson, F., Terentyev, D., Vincent, E. & Willaime, F., 1 Nov 2010, In: Journal of Nuclear Materials. 406, 1, p. 718 12 p.

    Research output: Contribution to journalArticlepeer-review

  12. Ab initio calculations of the self-interstitial in silicon

    Clark, S. J. & Ackland, G. J., 1 Jul 1997, In: Physical Review B: Condensed Matter and Materials Physics. 56, 1, 4 p., 47.

    Research output: Contribution to journalArticlepeer-review

  13. Ab initio elasticity and lattice dynamics of AgGaSe2

    Karki, B. B., Clark, S. J., Warren, M. C., Hsueh, H. C., Ackland, G. J. & Crain, J., 13 Jan 1997, In: Journal of Physics: Condensed Matter. 9, 2, p. 375-380 6 p.

    Research output: Contribution to journalArticlepeer-review

  14. Ab initio model of porous periclase

    Drummond, N. D., Swift, D. C. & Ackland, G., 2004, SHOCK COMPRESSION OF CONDENSED MATTER - 2003, PTS 1 AND 2, PROCEEDINGS. Furnish, MD., Gupta, YM. & Forbes, JW. (eds.). MELVILLE: American Institute of Physics, p. 1436-1439 4 p.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

  15. Ab initio molecular dynamics of liquid carbon disulphide

    Ackland, G. J. & Clark, S. J., 2001, In: Molecular Physics. 99, 10, p. 855-863 9 p.

    Research output: Contribution to journalArticlepeer-review

  16. Ab initio molecular polarisabilities of liquid crystals: Application to DOBAMBC and 5CB

    Clark, S. J., Ackland, G. J. & Crain, J., 1998, In: Europhysics Letters. 44, 5, p. 578-584 7 p.

    Research output: Contribution to journalArticlepeer-review

  17. Ab initio simulations in liquid caesium at high pressure and temperature

    Falconi, S. & Ackland, G., May 2006, In: Physical Review B: Condensed Matter and Materials Physics. 73, 18, p. - 7 p., 184204.

    Research output: Contribution to journalArticlepeer-review

  18. Ab initio studies of high-pressure structural transformations in silica

    Karki, B. B., Warren, M. C., Stixrude, L., Ackland, G. J. & Crain, J., 1997, In: Physical Review B: Condensed Matter and Materials Physics. 55, 6, p. 3465-3471 7 p.

    Research output: Contribution to journalArticlepeer-review

  19. Ab initio studies of high-pressure structural transformations in silica (vol 55, pg 3465, 1997)

    Karki, BB., Warren, MC., Stixrude, L., Ackland, GJ. & Crain, J., 1 Aug 1997, In: Physical Review B: Condensed Matter and Materials Physics. 56, 5, p. 2884-2884 1 p.

    Research output: Contribution to journalArticlepeer-review

  20. Ab initio studies of structural instabilities in magnesium silicate perovskite

    Warren, M. C. & Ackland, G. J., Mar 1996, In: Physics and Chemistry of Minerals. 23, 2, p. 107-118 12 p.

    Research output: Contribution to journalArticlepeer-review

  21. 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 journalArticlepeer-review

  22. An improved N-body semi-empirical model for body-centred cubic transition metals

    Ackland, G. & THETFORD, R., Feb 1987, In: Philosophical magazine. 56, p. 15-30

    Research output: Contribution to journalArticlepeer-review

  23. Applications of local crystal structure measures in experiment and simulation

    Jones, A. P. & Ackland, G., Feb 2006, In: Physical Review B: Condensed Matter and Materials Physics. 73, 5, p. - 7 p., 054104.

    Research output: Contribution to journalArticlepeer-review

  24. 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 journalArticlepeer-review

  25. Atomic-Scale Modeling of the Dynamics of Titanium Oxidation

    Zhu, L., Hu, Q-M., Yang, R. & Ackland, G. J., 15 Nov 2012, In: Journal of Physical Chemistry C. 116, 45, p. 24201-24205 5 p.

    Research output: Contribution to journalArticlepeer-review

  26. Atomistic modelling of the shape memory effect

    Ackland, G., 2005, Solid-Solid Phase Transformations in Inorganic Material 2005, Vol 2. Howe, JM., Laughlin, DE., Lee, JK., Dahmen, U. & Soffa, WA. (eds.). WARRENDALE: MINERALS, METALS & MATERIALS SOC, p. 153-164 12 p.

    Research output: Chapter in Book/Report/Conference proceedingConference contribution

  27. Atomistic simulation of shear in a martensitic twinned microstructure

    Pinsook, U. & Ackland, G. J., 2000, In: Physical Review B: Condensed Matter and Materials Physics. 62, 9, p. 5427-5434 8 p.

    Research output: Contribution to journalArticlepeer-review

  28. Bearing down on hydrogen

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

    Research output: Contribution to journalEditorialpeer-review

  29. Binding of an oxide layer to a metal: The Case of Ti(101̅0)/TiO2(100)

    Zhu, L., Hu, Q-M., Yang, R. & Ackland, G. J., 16 Feb 2012, In: Journal of Physical Chemistry C. 116, 6, p. 4224-4233 10 p.

    Research output: Contribution to journalArticlepeer-review

  30. Boom and bust in continuous time evolving economic model

    Ackland, G. & Mitchell, L., Aug 2009, In: The European Physical Journal B. 70, 4, p. 567-573 7 p.

    Research output: Contribution to journalArticlepeer-review

  31. Boundaries between Ancient Cultures: Origins and persistence

    Cohen, M. H. & Ackland, G. J., Mar 2012, In: Advances in complex systems. 15, 1-2, 30 p., 1150004.

    Research output: Contribution to journalArticlepeer-review

  32. Calculated energies and relaxations of the low-index planes of ordered Cu3Au

    Wallace, W. E. & Ackland, G. J., 1992, In: Applied Surface Science. 275, 1-2, p. L685-L690

    Research output: Contribution to journalArticlepeer-review

  33. Calculation of anomalous phonons and the hcp-bcc phase transition in zirconium

    Pinsook, U. & Ackland, G. J., 1 Jun 1999, In: Physical Review B: Condensed Matter and Materials Physics. 59, 21, p. 13642-13649 8 p.

    Research output: Contribution to journalArticlepeer-review

  34. Calculation of free energies from ab initio calculation

    Ackland, GJ., 25 Mar 2002, In: Journal of Physics: Condensed Matter. 14, 11, p. 2975-3000 26 p., PII S0953-8984(02)27809-1.

    Research output: Contribution to journalArticlepeer-review

  35. Catastrophic desert formation in Daisyworld

    Clark, M. A., Lenton, T. M. & Ackland, G., 7 Jul 2003, In: Journal of Theoretical Biology. 223, 1, p. 39-44 6 p.

    Research output: Contribution to journalArticlepeer-review

  36. 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 journalArticlepeer-review

  37. Comparison of bonding in amorphous silicon and carbon

    Clark, S. J., Crain, J. & Ackland, G. J., 1 Jun 1997, In: Physical Review B: Condensed Matter and Materials Physics. 55, 21, p. 14059-14062 4 p.

    Research output: Contribution to journalArticlepeer-review

  38. Compression mechanisms in quasimolecular XI3 (X = As, Sb, Bi) solids

    Hsueh, H. C., Chen, R. K., Vass, H., Clark, S. J., Ackland, G., Poon, W. & Crain, J., 1 Dec 1998, In: Physical Review B: Condensed Matter and Materials Physics. 58, 22, p. 14812-14822 11 p.

    Research output: Contribution to journalArticlepeer-review

  39. Computational analysis of the high-pressure structures of InSb

    Kelsey, A. A. & Ackland, G. J., 2000, In: Journal of Physics: Condensed Matter. 12, 32, p. 7161-7173 13 p.

    Research output: Contribution to journalArticlepeer-review

  40. Computer simulation of point defect properties in dilute Fe-Cu alloy using a many-body interatomic potential

    Ackland, G. J., Bacon, D. J., Calder, A. F. & Harry, T., Mar 1997, In: Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties. 75, 3, p. 713-732 20 p.

    Research output: Contribution to journalArticlepeer-review

  41. Conformation energy surface for liquid crystal molecules from first principles: Application to 5CB

    Clark, SJ., Adam, CJ., Ackland, GJ. & Crain, J., 1997, In: Molecular Crystals and Liquid Crystals Science and Technology - Section A: Molecular Crystals and Liquid Crystals. 299, p. 39-44 6 p.

    Research output: Contribution to journalArticlepeer-review

  42. Conformation-dependent dipoles of liquid crystal molecules and fragments from first principles

    Adam, C. J., Clark, S. J., Ackland, G. J. & Crain, J., 1997, In: Physical review. E, Statistical physics, plasmas, fluids, and related interdisciplinary topics. 55, 5 A, p. 5641-5649 9 p.

    Research output: Contribution to journalArticlepeer-review

  43. Constrained dynamics and extraction of normal modes from ab initio molecular dynamics: Application to ammonia

    Siddick, M. M., Ackland, G. & Morrison, C. A., 14 Aug 2006, In: The Journal of Chemical Physics. 125, 6, 19 p., 064707.

    Research output: Contribution to journalArticlepeer-review

  44. Controlling Radiation Damage

    Ackland, G., 26 Mar 2010, In: Science. 327, 5973, p. 1587-1588 2 p.

    Research output: Contribution to journalEditorialpeer-review

  45. 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 journalArticlepeer-review

  46. Covid-19: Modelling the pandemic

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

    Research output: Contribution to journalComment/debate

  47. Crystal Structures of Dense Lithium: A Metal-Semiconductor-Metal Transition

    Marques, M., McMahon, M., Gregoryanz, E., Hanfland, M., Guillaume, C. L., Pickard, C. J., Ackland, G. & Nelmes, R., 1 Mar 2011, In: Physical Review Letters. 106, 9, p. - 4 p., 095502.

    Research output: Contribution to journalArticlepeer-review

  48. Crystal structures and shape-memory behaviour of NiTi

    Huang, X. Y., Ackland, G. & Rabe, K. M., May 2003, In: Nature Materials. 2, 5, p. 307-311 5 p.

    Research output: Contribution to journalLetterpeer-review

  49. Cultural hitchhiking on the wave of advance of beneficial technologies

    Ackland, G. J., Signitzer, M., Stratford, K. & Cohen, M. H., 22 May 2007, In: Proceedings of the National Academy of Sciences. 104, 21, p. 8714-8719 6 p.

    Research output: Contribution to journalArticlepeer-review

  50. DEFECT, SURFACE AND DISPLACEMENT-THRESHOLD PROPERTIES OF ALPHA-ZIRCONIUM SIMULATED WITH A MANY-BODY POTENTIAL

    ACKLAND, GJ., WOODING, SJ., BACON, DJ. & Ackland, G., Mar 1995, In: Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties. 71, 3, p. 553-565 13 p.

    Research output: Contribution to journalArticlepeer-review

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