Publications

D. P. Dobson, S. A. Hunt, J. Ahmed, O. T. Lord, E. T. H. Wann, J. Santangeli, I. G. Wood, L. Vočadlo, A. M. Walker, A. R. Thomson, M. A. Baron, H. J. Muller, C. Lathe, M. Whitaker, G. Morard and M. Mezouar (2016) "The phase diagram of NiSi under the conditions of small planetary interiors" Physics of the Earth and Planetary Interiors, in press. doi:10.1016/j.pepi.2016.10.005
[eprint in the White Rose database]

S. A. Hunt, A. M. Walker and E. Mariani (2016) "In-situ measurement of texture development rate in CaIrO₃ post-perovskite" Physics of the Earth and Planetary Interiors, 257. pp.91-104. doi:10.1016/j.pepi.2016.05.007
[eprint in the White Rose database]

T. Nagaya, A. M. Walker J. Wookey, S. R. Wallis, K. Ishii and J. M. Kendall (2016) "Seismic evidence for flow in the hydrated mantle wedge of the Ryukyu subduction zone" Scientific Reports, 6. art. num. 29981. doi:10.1038/srep29981
[eprint in the White Rose database]

N. J. Goulding, N. M. Ribe, O. Castelnau, A. M. Walker and J. Wookey (2015) "Analytical parameterization of self-consistent polycrystal mechanics: fast calculation of upper mantle anisotropy" Geophysical Journal International, 203, pp.334-350. doi:10.1093/gji/ggv304
[eprint in the White Rose database]

R. Skelton and A. M. Walker (2015) "The effect of cation order on the elasticity of omphacite from atomistic calculations" Physics and Chemistry of Minerals, 42, pp.677-691. doi:10.1007/s00269-015-0754-9
[eprint in the White Rose database]

M. W. Ammann, A. M. Walker, S. Stackhouse, J. Wookey, A. M. Forte, J. P. Brodholt and D. P. Dobson (2014) "Variation of thermal conductivity and heat flux at the Earth's core mantle boundary" Earth and Planetary Science Letters, 390, pp.175-185. doi:10.1016/j.epsl.2014.01.009
[eprint in the White Rose database]

J. F. Di Leo, A. M. Walker, Z.-H. Li, J. Wookey, N. M. Ribe, J.-M. Kendall and A. Tommasi (2014) "Development of texture and seismic anisotropy during the onset of subduction" Geochemistry, Geophysics, Geosystems, 15, pp.192-212. doi:10.1002/2013GC005032
[EOS research spotlight | eprint in the White Rose database]

P. M. Doyle, P. F. Schofield, A. J. Berry, A. M. Walker and K. S. Knight, (2014) "Substitution of Ti³⁺ and Ti⁴⁺ in hibonite (CaAl₁₂O₁₉)". American Mineralogist, 99, 1369-1382. doi:10.2138/am.2014.4532
[eprint in the White Rose database]

O. T. Lord, E. Wan, S. A. Hunt, A. M. Walker, J. Santangeli, M. J. Walter, D. P. Dobson, I. G. Wood, L. Vočadlo, G. Morard and M. Mezouar (2014) "The NiSi melting curve to 70 GPa". Physics of the Earth and Planetary Interiors, 233, pp.13-23. doi:10.1016/j.pepi.2014.05.005
[eprint in the White Rose database]

D. P. Dobson, N. Miyajima, F. Nestola, M. Alvaro, N. Casati, C. Liebske, I. G. Wood and A. M. Walker (2013) "Strong inheritance of texture between perovskite and post-perovskite in the D″ layer" Nature Geoscience, 6, pp.575-578. doi:10.1038/NGEO1844
[eprint in the White Rose database]

W. A. de Jong, A. M. Walker and M. D. Hanwell (2013) "From data to analysis: linking NWChem and Avogadro with the syntax and semantics of Chemical Markup Language" Journal of Cheminfomatics, 5, 25. doi:10.1186/1758-2946-5-25
[eprint in the White Rose database]

A. Nowacki, A. M. Walker, J. Wookey and J.-M. Kendall (2013) "Evaluating post-perovskite as a cause of D″ anisotropy in regions of palaeosubduction" Geophysical Journal International, 192, pp.1085-1090. doi:10.1093/gji/ggs068
[eprint in the White Rose database]

A. M. Walker and J. Wookey (2012) "MSAT - A new toolkit for the analysis of elastic and seismic anisotropy" Computers and Geosciences, 49, pp.81-90. doi:10.1016/j.cageo.2012.05.031
[software | eprint in the White Rose database]

A. M. Walker (2012) "The effect of pressure on the elastic properties and seismic anisotropy of diopside and jadeite from atomic scale simulation" Physics of the Earth and Planetary Interiors, 192-193, pp.81-89. doi:10.1016/j.pepi.2011.10.002
[supplementary information | eprint in the White Rose database]

S. A. Hunt, D. R. Davies, A. M. Walker, R. McCormack, A. S. Wills, D. P. Dobson and L. Li (2012) "On the increase in thermal diffusivity caused by the perovskite to post-perovskite phase transition and its implications for mantle dynamics" Earth and Planetary Science Letters, 319-320, pp.96-105. doi:10.1016/j.epsl.2011.12.009
[eprint in UCL Discovery database]

A. M. Walker (2012) "Limits of the power law" Nature (News & Views), 481, pp.153-154. doi:10.1038/481153a

A. M. Walker, A. M. Forte, J. Wookey, A. Nowacki and J.-M. Kendall (2011) "Elastic anisotropy of D″ predicted from global models of mantle flow" Geochemistry, Geophysics, Geosystems, 12, art.no. Q10006. doi:10.1029/2011GC003732
[eprint in the White Rose database]

S. A. Hunt, A. M. Walker, R. McCormack, D. P. Dobson, A. S. Wills and L. Li (2011) "The effect of pressure on thermal diffusivity in pyroxenes" Mineralogical Magazine, 75, pp.2597-2610. doi:10.1180/minmag.2011.075.5.2592

N. D. Tailby, A. M. Walker, A. J. Berry J. Hermann, K. A. Evans, J. A. Mavrogenes, H. St. C. O'Neill, I. S. Rodina, A. V. Soldatov, D. Rubatto and S. R. Sutton (2011) "Ti site occupancy in zircon" Geochimica et Cosmochimica Acta, 75, pp.905-921. doi:10.1016/j.gca.2010.11.004

A. M. Walker, B. Civalleri, B. Slater, C. Mellot-Draznieks, F. Corà, C. M. Zicovich-Wilson, G. Román-Pérez, J. M. Soler and J. D. Gale (2010) "Flexibility in a metal organic framework material controlled by weak dispersion forces: the bistability of MIL-53(Al)" Angewandte Chemie International Edition, 49, pp.7501-7503. doi:10.1002/anie.201002413

D. P. Dobson, S. A. Hunt, R. McCormack, O. T. Lord, D. J. Weidner, L. Li and A. M. Walker (2010) "Thermal diffusivity of MORB-composition rocks to 15 GPa: implications for triggering of deep seismicity. High Pressure Research, 30, pp.406-414. doi:10.1080/08957959.2010.516827

F. Zhang, A. M. Walker, K. Wright and J. D. Gale (2010) "Defects and dislocations in MgO: atomic scale models of impurity segregation and fast pipe diffusion" Journal of Materials Chemistry, 20, 10445-10451. doi:10.1039/c0jm01550d

A. M. Walker, P. Carrez and P. Cordier (2010) "Atomic scale models of dislocation cores in minerals: progress and prospects" Mineralogical Magazine, 74, pp.381-413. doi:10.1180/minmag.2010.074.3.381
[Eprint at Explore Bristol Research ]

A. M. Walker (2010) "Simulation of screw dislocations in wadsleyite" Physics and Chemistry of Minerals, 37, pp.301-310. doi:10.1007/s00269-009-0334-y
[UCL Eprints record]

T. O. H. White, R. P. Bruin, G.-T. Chiang, M. T. Dove, R. P. Tyer and A. M. Walker (2009) "Lessons in scientific data interoperability: XML and the eMinerals project". Philosophical Transactions of The Royal Society A, 367, pp.1041-1046. doi:10.1098/rsta.2008.0175

E. K. H. Salje, E. Artacho, K. F. Austen, R. P. Bruin, M. Calleja, H. F. Chappell, G.-T. Chiang, M. T. Dove, I. Frame, A. L. Goodwin, K. Kleese van Dam, A. Marmier, S. C. Parker, J. M. Pruneda, I. T. Todorov, K. Trachenko, R. P. Tyer, A. M. Walker and T. O. H. White (2009) "eScience for molecular-scale simulations and the eMinerals project". Philosophical Transactions of The Royal Society A, 367, pp.967-985. doi:10.1098/rsta.2008.0195

A. M. Walker, R. P. Bruin, M. T. Dove, T. O. H. White, K. Kleese van Dam and R. P. Tyer (2009) "Integrating computing, data and collaboration grids: the RMCS tool". Philosophical Transactions of The Royal Society A, 367, pp.1047-1050. doi:10.1098/rsta.2008.0159

A. M. Walker, S. M. Woodley B. Slater, K. Wright (2009) "A computational study of magnesium point defects and diffusion in forsterite". Physics of the Earth and Planetary Interiors, 172, pp.20-27. doi:10.1016/j.pepi.2008.04.001
[UCL Eprints record]

Ph. Carrez, A. M. Walker, A. Metsue and P. Cordier (2008) "Evidence from numerical modelling for 3D spreading of [001] screw dislocations in Mg₂SiO₄ forsterite" Philosophical Magazine, 88, pp.2477-2485. doi:10.1080/14786430802363804

E. J. Palin, A. M. Walker, R. J. Harrison (2008) "A computational study of order-disorder phenomena in Mg₂TiO₄ spinel (qandilite)" American Mineralogist, 93, pp.1363-1372. doi:10.2138/am.2008.2896

I. G. Wood, L. Vočadlo, D. P. Dobson, G. D. Price, A. D. Fortes, F. J. Cooper, J. W. Neale, A. M. Walker, W. G. Marshall, M. G. Tucker, D. J. Francis, H. J. Stone, C. A. McCammon (2008) "Thermoelastic properties of magnesiowüstite, (Mg_1-xFe_x)O: determination of the Anderson-Grüneisen parameter by time-of-flight neutron powder diffraction at simultaneous high pressures and temperatures". Journal of Applied Crystallography, 41, pp.886-896. doi:10.1107/S0021889808025417

A. M. Walker, R. P. Tyer, R. P. Bruin, M. T. Dove (2008) "The compressibility and high pressure structure of diopside from first principles simulation". Physics and Chemistry of Minerals, 35, pp.359-366. doi:10.1007/s00269-008-0229-3

A. M. Walker and B. Slater (2008) "Comment on the screw dislocation structure on HKUST-1 {111}" CrystEngComm, 10, pp.790-791. doi:10.1039/b802158a

R. P. Bruin, T. O. H. White, A. M. Walker, K. F. Austen, M. T. Dove, R. P. Tyer, P. A. Couch, I. T. Todorov, M. O. Blanchard (2008) "Job submission to grid computing environments" Concurrency and Computation: Practice and Experience, 20 pp.1329-1340. doi:10.1002/cpe.1290

A. J. Berry, A. M. Walker, J. Hermann, H. St. C. O'Neill, G. J. Foran and J. D. Gale (2007) "Titanium substitution in forsterite" Chemical Geology, 242 pp.176-186 doi:10.1016/j.chemgeo.2007.03.010

A. M. Walker, L. A. Sullivan, K. Trachenko, R. P. Bruin, T. O. H. White, R. P. Tyer, I. T. Todorov, S. A. Wells, M. T. Dove (2007) "The origin of the compressibility anomaly in amorphous silica: a molecular dynamics study" Journal of Physics, Condensed Matter, 19, art.no. 275210. doi:10.1088/0953-8984/19/27/275210

S. M. Woodley and A. M. Walker (2007) "New software for finding transition states by probing accessible, or ergodic, regions" Molecular Simulation, 33 pp.1229-1231. doi:10.1080/08927020701714579

A. M. Walker, J. Hermann, A. J. Berry, H. St. C. O'Neill (2007) "Three water sites in upper mantle olivine and the role of titanium in the water weakening mechanism" Journal of Geophysical Research, 112, art.no. B05211. doi:10.1029/2006JB004620

A. M. Walker, S. Demouchy, and K. Wright (2006) "Computer modelling of the energies and vibrational properties of hydroxyl groups in α- and β-Mg₂SiO₄" European Journal of Mineralogy, 18 pp.529-543. doi:10.1127/0935-1121/2006/0018-0529.

M. T. Dove, L. A. Sullivan, A. M. Walker, R. P. Bruin, T. O. H. White, K. Trachenko, P. Murray-Rust, I. T. Todorov, R. P. Tyer, P. A. Couch, K. Kleese van Dam, W. Smith (2006) "Molecular dynamics in a grid computing environment: experiences using DL_POLY_3 within the eMinerals escience project" Molecular Simulation, 32 pp.949-952. doi:10.1080/08927020600883293.

M. Stimpfl, A. M. Walker, M. J. Drake, N. H. de Leeuw, and P. Deymier (2006) "An angstrom-sized window on the origin of water in the inner Solar System: Atomistic simulation of adsorption of water on olivine". Journal of Crystal Growth, 294 pp.83-95. doi:10.1016/j.jcrysgro.2006.05.057

M. J. Akhtar, C. R. A. Catlow, B. Slater, A. M. Walker and S. M. Woodley (2006) "Bulk and surface simulation studies of La_1-xCa_x MnO₃", Chemistry of Materials, 18 pp.1552-1560. doi:10.1021/cm052260r

A. M. Walker, J. D. Gale, B. Slater and K. Wright (2005) "Atomic scale modelling of the cores of dislocations in complex materials part 1: methodology", Physical Chemistry Chemical Physics, 7 pp.3227-3234. doi:10.1039/B505612H

A. M. Walker, J. D. Gale, B. Slater and K. Wright (2005) "Atomic scale modelling of the cores of dislocations in complex materials part 2: applications", Physical Chemistry Chemical Physics, 7 pp.3235-3242. doi:10.1039/B505716G

A. M. Walker, B. Slater, J. D. Gale and K. Wright (2004), "Predicting the structure of screw dislocations in nanoporous materials", Nature Materials 3(10) pp.715-720. doi:10.1038/nmat1213

A. M. Walker, K. Wright and B. Slater (2003), "A computational study of oxygen diffusion in olivine", Physics and Chemistry of Minerals 30(9) pp.536-545. doi:10.1007/s00269-003-0358-7

K. Kleese van Dam, M. James, and A. M. Walker (2011) "Integrating data management and collaborative sharing with computational science processes" in J. Leng and W. Sharrok (eds.) Handbook of Research on Computational Science and Engineering: Theory and Practice, Vol. 1. pp. 506-538 IGI Global.
doi:10.4018/978-1-61350-116-0.ch021

P. Cordier, J. Durinck, S. Forest, A. Tommasi and A. M. Walker (2005), "Plastic Deformation of mantle minerals: II Multiscale numerical modelling", in R. Miletich (ed.), EMU Notes in Mineralogy Vol. 7: Mineral Behaviour at Extreme Conditions. pp.389-415 European Mineralogical Union.

A. N. Kravtsova, A. V. Soldatov, A. M. Walker and A. J. Berry (2016) "The Ti environment in natural hibonite: XANES spectroscopy and computer modelling" Journal of Physics: Conference Series. 16th International Conference on X-ray Absorption Fine Structure (XAFS16), 23-28 Aug 2015, Karlsruhe, Germany. doi:10.1088/1742-6596/712/1/012089
[eprint in the White Rose database]

F. Zhang, K. Wright, J. D. Gale and A. M. Walker (2010) "Large scale atomistic simulation with electrostatics: the case of cation impurity segregation along an edge dislocation line" 2010 Sixth IEEE International Conference on eScience Workshops pp.44-48. doi:10.1109/eScienceW.2010.17

J. Thomas, R. P. Tyer,R. J. Allan, M. T. Dove K. F. Austen, A. M. Walker, R. P. Bruin, L. Petit, M. C. Durrant (2007), "Science carried out as part of the NW-GRID project using the eMinerals infrastructure". Proceedings of the UK e-Science All Hands Meeting 2007, pp.220-227.

M. T. Dove, A. M. Walker, T. O. H. White, R. P. Bruin, K. F. Austen, I. Frame, G.-T. Chiang, P. Murray-Rust, R. P. Tyer, P. A. Couch, K. Kleese van Dam S. C. Parker, A. Marmier, C. Arouvel (2007), "Usable grid infrastructures: practical experiences from the eMinerals project". Proceedings of the UK e-Science All Hands Meeting 2007, pp.48-55.

R. P. Tyer, P. A. Couch, T. V. Morimer-Jones, K. Kleese van Dam. I. T. Todorov, R. P. Bruin, T. O. H. White, A. M. Walker, K. F. Austen, M. T. Dove (2007), "Metadata management and grid computing within the eMinerals project". Proceedings of the UK e-Science All Hands Meeting 2007, pp.415-422

M. T. Dove, T. O. H. White, A. M. Walker, K. F. Austen, R. P. Bruin, E. Artacho, M. Calleja, M. G. Tucker, A. Marmier, S. C. Parker, R. P. Tyer, P. Couch, K. Kleese van Dam, R. J. Allan, I. T. Todorov, M. O. Blanchard, M. Alfredsson, C. Chapman, W. Emmerich, Z. Du, P. Murray-Rust (2006), "Computational grids for mid-sized collaborative projects: the eMinerals experience", Proceedings of the 2nd international IEEE Conference on eScience and Grid computing, Amsterdam. doi:10.1109/E-SCIENCE.2006.261179

T. O. H. White, M. T. Dove, R. P. Bruin, K. F. Austen, A. M. Walker, P. Murray-Rust, A. D. Walkingshaw, A. Marmier, S. C. Parker, P. Couch, R. P. Tyer, I. T. Todorov, D. J. Wilson, (2006), "Information delivery in computational mineral science: the eMinerals data handling system", Proceedings of the 2nd international IEEE Conference on eScience and Grid computing, Amsterdam. doi:10.1109/E-SCIENCE.2006.261143

Z. Du, V.N. Alexandrov, M. Alfredsson, K.F. Austen, N.D. Bennett, M. Blanchard, J.P. Brodholt, R.P. Bruin, C.R.A. Catlow, C. Chapman, D.J. Cooke, T.G. Cooper, M.T. Dove, W. Emmerich, S.M. Hasan, S. Kerisit, N.H. de Leeuw, G.J. Lewis, A. Marmier, S.C. Parker, G.D. Price, W. Smith, I.T. Todorov, R. Tyer, A.M. Walker, T.O.H. White, K. Wright (2006), " A virtual research organization enabled by eMinerals minigrid: An integrated study of the transport and immobilisation of arsenic species in the environment". Proceedings of the UK e-Science All Hands Meeting 2006.

C. Chapman, A.M. Walker, M. Calleja, R.P. Bruin, M.T. Dove and W. Emmerich (2006), " Managing Scientific Processes on the eMinerals Mini-Grid using BPEL". Proceedings of the UK e-Science All Hands Meeting 2006.

R.P. Bruin, T.O.H. White, A.M. Walker, K.F. Austen, M.T. Dove, R.P. Tyer, P.A. Couch, I.T. Todorov, M.O. Blanchard (2006), " Job submission to grid computing environments". Proceedings of the UK e-Science All Hands Meeting 2006.

R.P. Tyer, P.A. Couch, K. Kleese van Dam, I.T. Todorov, R.P. Bruin, T.O.H. White, A.M. Walker, K.F. Austen, M.T. Dove, M.O. Blanchard (2006), " Automatic metadata capture and grid computing". Proceedings of the UK e-Science All Hands Meeting 2006.

A.M. Walker, M.T. Dove, L.A. Sullivan, K. Trachenko, R.P. Bruin, T.O.H. White, P. Murray-Rust, R.P. Tyer, P.A. Couch, I.T. Todorov, W. Smith, K. Kleese van Dam (2006), " Anatomy of a grid-enabled molecular simulation study: the compressibility of amorphous silica". Proceedings of the UK e-Science All Hands Meeting 2006.

A. M. Walker (2004), Computational studies of point defects and dislocations in forsterite (Mg₂SiO₄) and some implications for the rheology of mantle olivine. Ph.D. Thesis, University of London. 244 pp.