2022

Li, Y., Vočadlo, L., Brodholt, J.P. (2022). ElasT: A toolkit for thermoelastic calculations. Computer Physics Communications, 273 108280. doi:10.1016/j.cpc.2021.108280
Li, Q., Xian, J., Zhang, Y., Sun, T., Vočadlo, L. (2022). Thermal Properties of Liquid Iron at Conditions of Planetary Cores. Journal of Geophysical Research: Planets, 127 (4), doi:10.1029/2021je007015

2021

Li, Q., Sun, T., Zhang, Y.-.G., Xian, J.-.W., Vočadlo, L. (2021). Atomic transport properties of liquid iron at conditions of planetary cores.. J Chem Phys, 155 (19), 194505. doi:10.1063/5.0062081
Li, Y., Vočadlo, L., Edgington, A., Brodholt, J.P. (2021). Equation of state for CO and CO₂ fluids and its application on decarbonation reactions at high pressure and temperature. Chemical Geology, 119918. doi:10.1016/j.chemgeo.2020.119918
Hirose, K., Wood, B., Vocadlo, L. (2021). Light elements in the Earth's core. Nature Reviews Earth & Environment, 2 645-658. doi:10.1038/s43017-021-00203-6
Wang, W., Li, Y., Brodholt, J.P., Vočadlo, L., Walter, M.J., Wu, Z. (2021). Strong shear softening induced by superionic hydrogen in Earth's inner core. Earth and Planetary Science Letters, 568 117014. doi:10.1016/j.epsl.2021.117014

2020

Li, Y., Vočadlo, L., Alfè, D., Brodholt, J. (2020). Carbon partitioning between the Earth's inner and outer core. Journal of Geophysical Research: Solid Earth, doi:10.1029/2019jb018789
Pamato, M.G., Li, Y., Antonangeli, D., Miozzi, F., Morard, G., Wood, I.G., ...Mezouar, M. (2020). Equation of State of hcp Fe‐C‐Si Alloys and the Effect of C Incorporation Mechanism on the Density of hcp Fe Alloys at 300 K. Journal of Geophysical Research: Solid Earth, 125 (12), doi:10.1029/2020jb020159
Li, Y., Vocadlo, L., Sun, T., Brodholt, J. (2020). The Earth’s core as a reservoir of water. Nature Geoscience, doi:10.1038/s41561-020-0578-1

2019

Dobson, D., Lindsay-Scott, A., Hunt, S., Bailey, E., Wood, I., Brodholt, J., ...wheeler, J. (2019). Anisotropic diffusion creep in postperovskite provides a new model for deformation at the core−mantle boundary. Proceedings of the National Academy of Sciences of USA, doi:10.1073/pnas.1914826116
Edgington, A.L., Vočadlo, L., Stixrude, L., Wood, I.G., Dobson, D.P., Holmström, E. (2019). The top-down crystallisation of Mercury's core. Earth and Planetary Science Letters, 528 115838. doi:10.1016/j.epsl.2019.115838

2018

Sun, T., Brodholt, J.P., Li, Y., Vocadlo, L. (2018). Melting properties from ab initio free energy calculations: Iron at the Earth's inner-core boundary. PHYSICAL REVIEW B, 98 (22), doi:10.1103/PhysRevB.98.224301
Li, Y., Vocadlo, L., Alfe, D., Brodholt, J. (2018). Mg partitioning between solid and liquid iron under extreme conditions. Physics of the Earth and Planetary Interiors, doi:10.1016/j.pepi.2017.12.003
Li, Y., Vocadlo, L., Brodholt, J. (2018). The elastic properties of hcp-Fe alloys under the conditions of the Earth's inner core. Earth and Planetary Science Letters, doi:10.1016/j.epsl.2018.04.013
Pamato, M.G., Wood, I.G., Dobson, D.P., Hunt, S.A., Vocadlo, L. (2018). The thermal expansion of gold: point defect concentrations and pre-melting in a face-centred cubic metal. Journal of Applied Crystallography, doi:10.1107/S1600576718002248

2017

wann, E.T.H., Vocadlo, L., wood, I.G. (2017). High-temperature ab initio calculations on FeSi and NiSi. Physics and Chemistry of Minerals, doi:10.1007/s00269-017-0875-4
Jakymiw, C., Vočadlo, L., Dobson, D.P., Bailey, E., Thomson, A.R., Brodholt, J.P., ...Lindsay-Scott, A. (2017). The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations. Physics and Chemistry of Minerals, 1-12. doi:10.1007/s00269-017-0920-3
Hunt, S.A., Wann, E.T.H., Dobson, D.P., Vočadlo, L., Wood, I.G. (2017). The thermal expansion of (Fe1-y Ni y )Si.. Journal of physics. Condensed matter : an Institute of Physics journal, 29 (33), 335701. doi:10.1088/1361-648x/aa797d

2016

Martorell, B., Wood, I.G., Brodholt, J., Vočadlo, L. (2016). The elastic properties of hcp-Fe1-xSix at Earth’s inner-core conditions. Earth and Planetary Science Letters, 451 89-96. doi:10.1016/j.epsl.2016.07.018
Dobson, D., Hunt, S., Ahmed, J., Lord, O., Wann, E., Santangeli, J., ...Thomson, A.R. (2016). The phase diagram of NiSi under the conditions of small planetary interiors. Physics of the Earth and Planetary Interiors,
Li, Y., Vočadlo, L., Brodholt, J., Wood, I.G. (2016). Thermoelasticity of Fe7C3 under inner core conditions. Journal of Geophysical Research: Solid Earth, 121 (8), 5828-5837. doi:10.1002/2016JB013155

2015

Vocadlo, L. (2015). Earth's core: iron and iron alloys. In Shubert, G. (Ed.), Treatise on Geophysics. (pp. 117-147). Oxford: Elsevier.
Hernandez, J.A., Vocadlo, L., Wood, I.G. (2015). High pressure stability of the monosilicides of cobalt and the platinum group elements. JOURNAL OF ALLOYS AND COMPOUNDS, 626 375-380. doi:10.1016/j.jallcom.2014.11.179
Martorell, B., Brodholt, J., Wood, I.G., Vocadlo, L. (2015). The elastic properties and stability of fcc-Fe and fcc-FeNi alloys at inner-core conditions. GEOPHYSICAL JOURNAL INTERNATIONAL, 202 (1), 94-101. doi:10.1093/gji/ggv128
Lord, O.T., Thomson, A.R., Wann, E.T.H., Wood, I.G., Dobson, D.P., Vocadlo, L. (2015). The equation of state of the Pmmn phase of NiSi. Journal of Applied Crystallography, 48 1914-1920. doi:10.1107/S1600576715020087

2014

Lord, O.T., Wood, I.G., Dobson, D.P., Vočadlo, L., Wang, W., Thomson, A.R., ...Walter, M.J. (2014). The melting curve of Ni to 1 Mbar. Earth and Planetary Science Letters, 408 (0), 226-236. doi:10.1016/j.epsl.2014.09.046
Lord, O.T., Wann, E.T.H., Hunt, S.A., Walker, A.M., Santangeli, J., Walter, M.J., ...Morard, G. (2014). The NiSi melting curve to 70GPa. PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 233 13-23. doi:10.1016/j.pepi.2014.05.005

2013

Vocadlo, L. (2013). EARTH SCIENCE Core composition revealed. NATURE, 495 (7440), 177-178. doi:10.1038/495177a
Wood, I.G., Ahmed, J., Dobson, D.P., Vocadlo, L. (2013). High-pressure phase transitions and equations of state in NiSi. III. A new high-pressure phase of NiSi. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 46 14-24. doi:10.1107/S0021889812047085
Fortes, A.D., Brand, H.E.A., Vočadlo, L., Lindsay-Scott, A., Fernandez-Alonso, F., Wood, I.G. (2013). P-V-T equation of state of synthetic mirabilite (Na2SO 4·10D2O) determined by powder neutron diffraction. Journal of Applied Crystallography, 46 (2), 448-460. doi:10.1107/S0021889813001362
Martorell, B., Vocadlo, L., Brodholt, J., Wood, I.G. (2013). Strong Premelting Effect in the Elastic Properties of hcp-Fe Under Inner-Core Conditions. Science, 342 (6157), 466-468. doi:10.1126/science.1243651
Martorell, B., Brodholt, J., Wood, I.G., Vocadlo, L. (2013). The effect of nickel on the properties of iron at the conditions of Earth's inner core: Ab initio calculations of seismic wave velocities of Fe-Ni alloys. EARTH AND PLANETARY SCIENCE LETTERS, 365 143-151. doi:10.1016/j.epsl.2013.01.007

2012

Côté, A.S., Vočadlo, L., Brodholt, J.P. (2012). Ab initio simulations of iron-nickel alloys at Earth's core conditions. Earth and Planetary Science Letters, 345-34 126-130. doi:10.1016/j.epsl.2012.06.025
Vocadlo, L., Wood, I.G., Dobson, D.P. (2012). High-pressure phase transitions and equations of state in NiSi. I. Ab initio simulations. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 45 186-196. doi:10.1107/S0021889812000337
Lord, O.T., Vocadlo, L., Wood, I.G., Dobson, D.P., Clark, S.M., Walter, M.J. (2012). High-pressure phase transitions and equations of state in NiSi. II. Experimental results. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 45 726-737. doi:10.1107/S0021889812016809
Fortes, A.D., Wood, I.G., Alfredsson, M., Vocadlo, L., Knight, K.S., Marshall, W.G., ...Fernandez-Alonso, F. (2012). The high-pressure phase diagram of ammonia dihydrate (vol 27, pg 201, 2007). HIGH PRESSURE RESEARCH, 32 (2), 337. doi:10.1080/08957959.2012.673603

2011

Lindsay-Scott, A., Wood, I.G., Dobson, D.P., Vocadlo, L., Brodholt, J.P., Knight, K.S., ...Taniguchi, T. (2011). Thermoelastic properties and crystal structure of CaPtO3 post-perovskite from 0 to 9 GPa and from 2 to 973 K. JOURNAL OF APPLIED CRYSTALLOGRAPHY, 44 999-1016. doi:10.1107/S0021889811023582

2010

Cote, A.S., Vočadlo, L., Dobson, D.P., Alfe, D., Brodholt, J.P. (2010). Ab initio lattice dynamics calculations on the combined effect of temperature and silicon on the stability of different iron phases in the Earth's inner core. Physics of the Earth and Planetary Interiors, 178 (1-2), 2-7.
Brand, H.E.A., Fortes, A.D., Wood, I.G., Vocadlo, L. (2010). Equation of state and pressure-induced structural changes in mirabilite (Na₂SO₄·10H₂O) determined from ab initio density functional theory calculations. Physics and Chemistry of Minerals, 37 (5), 265-282. doi:10.1007/s00269-009-0331-1
Vočadlo, L. (2010). New Views of the Earth’s Inner Core from Computational Mineral Physics. In New Frontiers in Integrated Solid Earth Sciences. (pp. 397-412). Netherlands: Springer.
Lindsay-Scott, A., Wood, I.G., Dobson, D.P., Vočadlo, L., Brodholt, J.P., Crichton, W., ...Taniguchi, T. (2010). The Isothermal Equation of State of CaPtO3 Post-perovskite to 40 GPa. Physics of the Earth and Planetary Interiors, 182 113-118.

2009

Vočadlo, L., Dobson, D.P., Wood, I.G. (2009). Ab initio calculations of the elasticity of hcp-Fe as a function of temperature at inner-core pressure. Earth and Planetary Science Letters, 288 (3-4), 534-538.
Fortes, A.D., Wood, I.G., Vocadlo, L., Knight, K.S., Marshall, W.G., Tucker, M.G., Fernandez-Alonso, F. (2009). Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2 GPa. Journal of Applied Crystallography, 42 (5), 846-866. doi:10.1107/S0021889809027897
Brand, H.E.A., Fortes, A.D., Wood, I.G., Knight, K.S., Vocadlo, L. (2009). The thermal expansion and crystal structure of mirabilite (Na₂SO₄·10D₂O) from 4.2 – 300 K, determined by time-of-flight neutron powder diffraction. Physics and Chemistry of Minerals, 36 (1), 29-46. doi:10.1007/s00269-008-0256-0

2008

Fortes, A.D., Brodholt, J.P., Vocadlo, L. (2008). Ab initio approaches to the physical properties of planetary ices.
Vocadlo, L., Wood, I.G., Alfe, D., Price, G.D. (2008). Ab initio calculations on the free energy and high P-T elasticity of face-centred-cubic iron. Earth and Planetary Science Letters, 268 (3-4), 444-449.
Ono, S., Oganov, A.R., Brodholt, J.P., Vocadlo, L., Wood, I.G., Lyakhov, A., ...Price, G.D. (2008). High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores. Earth and Planetary Science Letters, 272 481-487. doi:10.1016/j.epsl.2008.05.017
Côté, A.S., Vočadlo, L., Brodholt, J.P. (2008). Light elements in the core: effects of impurities on the phase diagram of iron. Geophysical Research Letters, 35 doi:10.1029/2007GL032788
Brand, H.E.A., Middleton, C.A., Grindrod, P.M., Fortes, A.D., Wood, I.G., Vocadlo, L. (2008). Modelling of gypsum and ice diapirs in the martian crust.
Fortes, A.D., Wood, I.G., Vocadlo, L., Chapon, L., Knight, K.S., Smith, R.I. (2008). Neutron diffraction studies of sulfuric acid hydrates. II: The structure, thermal expansion, incompressiblity and polymorphism of sulfuric acid tetrahydrate (D₂SO₄·4D₂O). The Journal of Chemical Physics, 128 (5), doi:10.1063/1.2827474
Fortes, A.D., Wood, I.G., Vocadlo, L. (2008). Phase behaviour and thermoelastic properties of ammonia hydrate and ice polymorphs from 0 - 2 GPa.
Grindrod, P.M., Fortes, A.D., Wood, I.G., Sammonds, P.R., Dobson, D.P., Middleton, C.A., Vocadlo, L. (2008). Synthesis and strength of MgSO₄·11H₂O (meridianiite): preliminary results from uniaxial and triaxial deformation tests.
Côté, A.S., Vočadlo, L., Brodholt, J.P. (2008). The effect of silicon impurities on the phase diagram of iron and possible implications for the Earth’s core structure. Journal of Physics and Chemistry of solids, doi:10.1016/j.jcps.2008.03.031
Cote, A.S., Vocadlo, L., Brodholt, J.P. (2008). The effect of silicon impurities on the phase diagram of iron and possible implications for the Earth's core structure. JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, 69 (9), 2177-2181. doi:10.1016/j.jpcs.2008.03.031
Grindrod, P.M., Fortes, A.D., Nimmo, F., Feltham, D.L., Brodholt, J.P., Vocadlo, L. (2008). The long-term stability of an aqueous ammonium sulfate ocean inside Titan. Icarus, 197 (1), 137-151. doi:10.1016/j.icarus.2008.04.006
Vocadlo, L., Wood, I.G., Gillan, M.J., Brodholt, J.P., Dobson, D.P., Price, G.D., Alfe, D. (2008). The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain. Physics of the Earth and Planetary Interiors, 170 (1-2), 52-59. doi:10.1016/j.pepi.2008.07.032
Wood, I.G., Vocadlo, L., Dobson, D.P., Price, G.D., Fortes, A.D., Cooper, F.J., ...Francis, D.J. (2008). Thermoelastic properties of magnesiowüstite, (Mg_1-x)Fe_x)O: determination of the Anderson-Grüneisen parameter by time-of-flight powder neutron diffraction at simultaneous high pressures and temperatures. Journal of Applied Crystallography, 41 (5), 886-896. doi:10.1107/S0021889808025417

2007

Vocadlo, L. (2007). Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: evidence for a partially molten inner core?. Earth and Planetary Science Letters, 254 (1), 227-232. doi:10.1016/j.epsl.2006.09.046
Fortes, A.D., Grindrod, P.M., Trickett, S.K., Vocadlo, L. (2007). Ammonium sulfate on Titan: possible origin and role in cryovolcanism. Icarus, 188 (1), 139-153. doi:10.1016/j.icarus.2006.11.002
Grindrod, P.M., Fortes, A.D., Nimmo, F., Feltham, D.L., Brodholt, J.P., Vocadlo, L. (2007). Can a warm (aqueous ammonium sulfate) ocean survive inside Titan?.
Vocadlo, L. (2007). Core viscosity. In Gubbins, D., Herrero-Bervera, E. (Eds.), Encyclopedia of geomagnetism and paleomagnetism. (pp. 104-). Kluwer Academic Publishers.
Fortes, A.D., Wood, I.G., Vocadlo, L., Brand, H.E.A., Knight, K.S. (2007). Crystal structures and thermal expansion of α-MgSO₄ and β-MgSO₄ from 4.2 - 300 K by neutron powder diffraction.. Journal of Applied Crystallography, 40 (4), 761-770. doi:10.1107/S0021889807029937
Fortes, A.D., Vocadlo, L., Wood, I.G., Grindrod, P.M., Brand, H.E.A., Gromnitskaya, E.L., ...Yagaforov, O.F. (2007). Experimental and computational studies of planetary ices.
Grindrod, P.M., Fortes, A.D., Wood, I.G., Dobson, D.P., Sammonds, P.R., Stone-Drake, L., Vocadlo, L. (2007). Experiments on planetary ices at UCL.
Vocadlo, L. (2007). Inner core composition. In Gubbins, G., Herrero-Bervera, E. (Eds.), Encyclopedia of geomagnetism and paleomagnetism. (pp. 420-). Kluwer Academic Publishers.
Vocadlo, L. (2007). Mineralogy of the Earth - The Earth's core: iron and iron alloys. In Price, G.D. (Ed.), Vol.II Mineralogy of the Earth. (pp. 91-). Oxford Elsevier Ltd..
Fortes, A.D., Wood, I.G., Alfredsson, M., Vocadlo, L., Knight, K.S., Marshall, W.G., ...Fernandez-Alonso, F. (2007). The high-pressure phase diagram of ammonia dihydrate.. High Pressure Research, 27 (2), 1-12. doi:10.1080/08957950701265029

2006

Ostanin, S., Alfe, D., Dobson, D., Vocadlo, L., Brodholt, J., Price, G.D. (2006). Ab initio study of the phase separation of argon in molten iron at high pressures.. Geophysical Research Letters, 33 (6), doi:10.1029/2005GL024276
Vocadlo, L., Dobson, D.P., Wood, I.G. (2006). An ab initio study of nickel substitution into iron. Earth and Planetary Science Letters, 248 132-137. doi:10.1016/j.epsl.2006.05.028
Vocadlo, L., Dobson, D.P., Wood, I.G. (2006). An ab initio study of nickel substitution into iron. EARTH AND PLANETARY SCIENCE LETTERS, 248 (1-2), 147-152. doi:10.1016/j.epst.2006.05.028
Brodholt, J.P., Vocadlo, L. (2006). Applications of density functional theory in the geosciences. MRS BULLETIN, 31 (9), 675-680. doi:10.1557/mrs2006.176
Brodholt, J., Vocadlo, L. (2006). Applications of DFT in the geosciences. MRS Bulletin, 31 675-.
Gillan, M., Alfe, D., Brodholt, J., Vocadlo, L., Price, G.D. (2006). First principles modelling of Earth and planetary materials at high pressures and temperatures. Reports on Progress in Physics, 69 (8), 2365-2441.
Brand, H.E.A., Fortes, A.D., Wood, I.G., Alfredsson, M., Vocadlo, L. (2006). High pressure properties of planetary sulphate hydrates determined from interatomic potential calculations..
Brand, H., Dobson, D.P., Vočadlo, L., Wood, I.G. (2006). The Melting Curve of Copper measured to 16 GPa using a Multi-Anvil Press.. High Pressure Research, 26 185-191.
Fortes, A.D., Wood, I.G., Vocadlo, L., Brand, H.E.A., Grindrod, P.M., Joy, K.H., Tucker, M.G. (2006). The phase behaviour of epsomite (MgSO₄⋅7H₂O) to 50 kbar: planetary implications.
Fortes, A.D., Wood, I.G., Alfredsson, M., Vocadlo, L., Knight, K.S. (2006). The thermoelastic properties of MgSO₄⋅7D₂O (epsomite) from powder neutron diffraction and ab initio calculation.. European Journal of Mineralogy, 18 (4), 449-462. doi:10.1127/0935-1221/2006/0018-0449

2005

Fortes, A.D., Wood, I.G., Vocadlo, L., Brodholt, J.P., Alfredsson, M., Knight, K.S., ...Marshall, W.G. (2005). Investigating planetary ices with neutrons.
Fortes, A.D., Wood, I.G., Knight, K.S., Alfredsson, M., Vocadlo, L. (2005). The incompressibility and thermal expansivity of D₂O ice II determined by neutron diffraction.. Journal of Applied Crystallography, 38 (4), 612-618. doi:10.1107/S0021889805014226
Fortes, A.D., Wood, I.G., Vocadlo, L., Brand, H.E.A. (2005). The structure and thermal expansivity of D2SO4.6.5D2O and D2SO4.8D2O. Didcot, UK: CCLRC.

2004

Vocadlo, L., Alfè, D., Price, G.D., Gillan, M.J. (2004). Ab initio melting curve of copper by the phase coexistence approach.. The Journal of Chemical Physics, 120 2872-2878.
Fortes, A.D., Wood, I.G., Vocadlo, L., Alfredsson, M. (2004). Ab initio solution of the crystal structure of magnesium sulfate dodecahydrate. Didcot, UK: CCLRC.
Martin, P., Vocadlo, L., Alfè, D., Price, G.D. (2004). An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs.. Mineralogical Magazine, 68 813-818.
Fortes, A.D., Wood, I.G., Vocadlo, L., Alfredsson, M. (2004). Characterization of the high-pressure phases of ammonia dihydrate. Didcot, UK: CCLRC.
Fortes, A.D., Alfredsson, M., Brodholt, J.P., Vocadlo, L., Wood, I.G., Knight, K.S. (2004). Epsom salts on the moons of Jupiter.. CCLRC ISIS Annual Report, 2004 (Science Highlight),
Alfè, D., Vocadlo, L., Price, G.D., Gillan, M.J. (2004). Melting curve of materials: theory versus experiments.. Journal of Physics: Condensed Matter, 16 S973-S982.
Fortes, A.D., Wood, I.G., Knight, K.S., Brodholt, J.P., Alfredsson, M., Vocadlo, L. (2004). Neutron diffraction studies of planetary ices.
Fortes, A.D., Wood, I.G., Knight, K.S., Marshall, W.G., Brodholt, J.P., Alfredsson, M., Vocadlo, L. (2004). New high-pressure phases of ammonia dihydrate.
David Price, G., Alfèd, D., Vocadlo, L., Gillan, M.J. (2004). The earth’s core: An approach from first principles. In Geophysical Monograph Series. (pp. 1-12). .
Price, G.D., Alfè, D., Vocadlo, L., Gillan, M.J. (2004). The Earth's core: an approach from first principles..
Fortes, A.D., Wood, I.G., Vocadlo, L., Alfredsson, M. (2004). The structure of ammonia dihydrate, phase II. Didcot, UK: CCLRC.
Fortes, A.D., Wood, I.G., Vocadlo, L., Alfredsson, M. (2004). The thermal expansion and incompressibility of epsomite. Didcot, UK: CCLRC.
Fortes, A.D., Wood, I.G., Alfredsson, M., Vocadlo, L., Brodholt, J.P. (2004). The thermal expansivity of ice II. Didcot, UK: CCLRC.
Wood, I.G., Vocadlo, L., Knight, K.S., Dobson, D.P., Marshall, W.G., Price, G.D., Brodholt, J.P. (2004). Thermal expansion and crystal structure of cementite, Fe3C, between 4K and 600K determined by time-of-flight neutron powder diffraction.. Journal of Applied Crystallography, 37 (1), 82-90. doi:10.1107/S0021889803024695

2003

Fortes, A.D., Wood, I.G., Brodholt, J.P., Alfredsson, M., Vocadlo, L., McGrady, G.S., Knight, K.S. (2003). A high-resolution neutron powder diffraction study of ammonia dihydrate (ND₃⋅2D₂O) phase I. The Journal of Chemical Physics, 119 (20), 10806-10813. doi:10.1063/1.1619371
Fortes, A.D., Wood, I.G., Brodholt, J.P., Vocadlo, L. (2003). Ab initio simulation of the ice II structure. The Journal of Chemical Physics, 119 (8), 4567-4572. doi:10.1063/1.1593630
Fortes, A.D., Brodholt, J.P., Wood, I.G., Vocadlo, L. (2003). Hydrogen bonding in solid ammonia from ab initio calculations. JOURNAL OF CHEMICAL PHYSICS, 118 (13), 5987-5994. doi:10.1063/1.1555630
Fortes, A.D., Brodholt, J.P., Wood, I.G., Vocadlo, L. (2003). Hydrogen bonding in solid ammonia from density functional theory calculations. The Journal of Chemical Physics, 118 (13), 5987-5995. doi:10.1063/1.555630
Vocadlo, L., Alfe, D., Gillan, M.J., Wood, I.G., Brodholt, J.P., Price, G.D. (2003). Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core. Nature, 424 536-539. doi:10.1038/nature01829
Dobson, D.P., Crichton, W.A., Bouvier, P., Vocadlo, L., Wood, I.G. (2003). The equation of state of CsCl-structured FeSi to 40 GPa: Implications for silicon in the Earth's core. Geophysical Research Letters, 30 doi:10.1029/2002GL016228
Vocadlo, L., Alfe, D., Gillan, M.J., Price, G.D. (2003). The properties of iron under core conditions from first-principles calculations. Physics of the Earth and Planetary Interiors, 140 101-125.
Fortes, A.D., Wood, I.G., Vocadlo, L., Brodholt, J.P., Alfredsson, M. (2003). The structure and compressibility of ammonia dihydrate phases I and II. Didcot, UK: CCLRC.
Fortes, A.D., Wood, I.G., Marshall, W.G., Alfredsson, M., Grindrod, P.M., Brodholt, J.P., ...Vocadlo, L. (2003). The structure, equation of state, and phase transitions of ammonia dihydrate polymorphs. Didcot, UK: CCLRC.
Fortes, A.D., Wood, I.G., Brodholt, J.P., Vocadlo, L. (2003). The structure, ordering and equation of state of ammonia dihydrate (NH₃⋅2H₂O). Icarus, 162 (1), 59-73. doi:10.1016/S0019-1035(02)00073-8

2002

Dobson, D.P., Vocadlo, L., Wood, I.G. (2002). A new high-pressure phase of FeSi. American Mineralogist, 87 (5-6), 784-787.
Vocadlo, L., Alfe, D. (2002). Ab initio melting curve of the fcc phase of aluminium. Physical Review B, 65 (214105), 1-12. doi:10.1103/PhysRevB.65.214105
Alfe, D., Gillan, M.J., Vocadlo, L., Brodholt, J., Price, G.D. (2002). The ab initio simulation of the Earth's core. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 360 1227.
Vocadlo, L., Brodholt, J.P., Dobson, D.P., Knight, K.S., Marshall, W.G., Price, G.D., Wood, I.G. (2002). The effect of ferromagnetism on the equation of state of Fe3C studied by first-principles calculations. Earth and Planetary Science Letters, 203 567-575. doi:10.1016/S0012-821X(02)00839-7
Vocadlo, L., Knight, K.S., Price, G.D., Wood, I.G. (2002). Thermal expansion and crystal structure of FeSi between 4 and 1173 K determined by time-of-flight neutron powder diffraction. Physics and Chemistry of Minerals, 29 (2), 132-139. doi:10.1007/s002690100202

2001

Fortes, A.D., Brodholt, J.P., Wood, I.G., Vocadlo, L., Jenkins, H.D.B. (2001). Ab initio simulation of ammonia monohydrate (NH3 center dot H2O) and ammonium hydroxide (NH4OH). J CHEM PHYS, 115 (15), 7006-7014.
Fortes, A.D., Brodholt, J.P., Wood, I.G., Vocadlo, L., Jenkins, H.D.B. (2001). Ab initio simulation of ammonia monohydrate (NH₃⋅H₂O) and ammonium hydroxide (NH₄OH). The Journal of Chemical Physics, 115 (15), 7006-7014. doi:10.1063/1.1398104
Martin, P., Price, G.D., Vocadlo, L. (2001). An ab initio study of the relative stabilities and equations of state of FeS polymorphs. Mineralogical Magazine, 65 181-191.
Price, G.D., Vocadlo, L. (2001). Computational Mineralogy. Points sur sciences de la terre V - Physique minerale, 5 357-.
Dobson, D.P., Brodholt, J.P., Vocadlo, L., Crichton, W.A. (2001). Experimental verification of the Stokes-Einstein relation in liquid Fe-FeS at 5 GPa. Molecular Physics, 99 773-777.
Mao, H.K., Xu, J., Struzhkin, V.V., Shu, J., Hemley, R.J., Sturhahn, W., ...Alfe, D. (2001). Phonon density of states of iron up to 153 gigapascals. Science, 292 914-916. doi:10.1126/science.1057670
Vocadlo, L., Dobson, D.P. (2001). The Earth's deep interior. In Thompson, J.M.T. (Ed.), Visions of the future: astronomy and Earth science. (pp. 131-155). Cambridge University Press.

2000

Vocadlo, L., Brodholt, J., Alfe, D., Gillan, M.J., Price, G.D. (2000). Ab initio free energy calculations on the polymorphs of iron at core conditions. Physics of the Earth and Planetary Interiors, 117 123-137.
Patel, A., Vocadlo, L., Price, G.D. (2000). Computer simulation approach to the thermoelastic, transport and melting properties of lower mantle phases. In Aoki, H., Syono, Y., Hemley, R.J. (Eds.), Physics meets mineralogy. .
Vocadlo, L., Alfe, D., Price, G.D., Gillan, M.J. (2000). First principles calculations on the diffusivity and viscosity of liquid Fe-S at experimentally accessible conditions. Physics of the Earth and Planetary Interiors, 120 145-152.
Vocadlo, L., Poirier, J.P., Price, G.D. (2000). Grüneisen parameters and isothermal equations of state. American Mineralogist, 85 390-.
Dobson, D.P., Crichton, D., Vocadlo, L., Jones, A.P. (2000). In situ measurement of viscosity of liquids in the Fe-FeS system. American Mineralogist, 85 1838-1842.
Dobson, D.P., Crichton, W.A., Vocadlo, L., Jones, A.P., Wang, Y., Uchida, T., ...Brodholt, J.P. (2000). In situ measurement of viscosity of liquids in the Fe-FeS system at high pressures and temperatures. American Mineralogist, 85 (11-12), 1838-1842. doi:10.2138/am-2000-11-1231
Dobson, D.P., Crichton, W.A., Vocadlo, L., Jones, A.P., Wang, Y.B., Uchida, T., ...Brodholt, J.P. (2000). In situ measurement of viscosity of liquids in the Fe-FeS system at high pressures and temperatures. AMERICAN MINERALOGIST, 85 (11-12), 1838-1842.
Vocadlo, L., Price, G.D., Wood, I.G. (2000). Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations. Acta Crystallographica Section B, 56 369-.

1999

Vocadlo, L., Wood, I.G., Price, G.D. (1999). Crystal structure, compressibility and possible phase transitions in epsilon-FeSi studied by first-principles pseudopotential calculations. Acta Crystallographica Section B, 55 484-.
Vocadlo, L. (1999). First principles calculations on the high-pressure behaviour of magnesite. American Mineralogist, 84 1627-.
Price, G.D., Vocadlo, L., Alfe, D., Brodholt, J., Gillan, M.J. (1999). THE AB INITIO CALCULATION OF THE STRUCTURE AND STABILITY OF IRON.
Vocadlo, L., Dobson, D. (1999). The Earth's deep interior: advances in theory and experiment.. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 357 3335-.
Vocadlo, L., Price, G.D. (1999). The modelling of bulk diffusion in solids. In Wright, K., Catlow, R. (Eds.), Microscopic properties and processes in Minerals. (pp. 323-326). Kluwer Academic Publishers.
Vocadlo, L., Brodholt, J., Alfe, D., Gillan, M.J., Price, G.D. (1999). The Structure of Iron under the Conditions of the Earth's Inner Core. Geophysical Research Letters, 26 1231-. doi:10.1029/1999GL900214
Vocadlo, L., Price, G.D. (1999). The theory and simulation of the melting of minerals. In Wright, K., Catlow, R. (Eds.), Microscopic properties and processes in Minerals. (pp. 561-576). Kluwer Academic Publishers.

1998

De Wijs, G.A., Kresse, G., Vocadlo, L., Dobson, D., AlfS, D., Gillan, M.J., Price, G.D. (1998). The viscosity of liquid iron at the physical conditions of the Earth's core. Nature, 392 805.

1997

VOCADLO, L., deWijs, G., Kresse, G., Gillan, M.J., PRICE, G.D. (1997). First Principles Calculations on Crystalline and Liquid Iron at Earth's Core Conditions. 106 205-217.

1996

Price, G.D., Vocadlo, L. (1996). Computational Mineralogy. Comptes Rendus de l'Academie des Sciences - Series IIA: Earth and Planetary Science, 323 357-.
Vocadlo, L., Price, G.D. (1996). The Melting of MgO - Computer Calculations via Molecular Dynamics. Physics and Chemistry of Minerals, 23 42-.

1995

Vocadlo, L., Wall, A., Parker, S.C., Price, G.D. (1995). Absolute Ionic Diffusion in MgO - Computer Calculations via Lattice Dynamics. Physics of the Earth and Planetary Interiors, 88 193-.
VOCADLO, L., WALL, A., PARKER, S.C., PRICE, G.D. (1995). ABSOLUTE IONIC-DIFFUSION IN MGO - COMPUTER CALCULATIONS VIA LATTICE-DYNAMICS. PHYSICS OF THE EARTH AND PLANETARY INTERIORS, 88 (3-4), 193-210. doi:10.1016/0031-9201(94)02987-M
Vocadlo, L., Patel, A., Price, G.D. (1995). Molecular Dynamics: Some Recent Developments in Classical and Quantum Mechanical Simulation of Minerals.. Min. Mag, 59 597-.

1994

Vocadlo, L., Price, G.D. (1994). The Grüneisen Parameter - Computer Calculations via Lattice Dynamics. Physics of the Earth and Planetary Interiors, 82 261-.

1900

Grindrod, P.M., Fortes, A.D., Wood, I.G., Sammonds, P.R., Dobson, D.P., Middleton, C.A., Vocadlo, L. (1900). Experimental rheology of planetary ices: triaxial deformation tests on MgSO₄·11H₂O (meridianiite). Presented at: The Science of Solar System Ices (ScSSI): A Cross-Disciplinary Workshop 2008 Oxnard, California.
Vocadlo, L., Alfe, D. (1900). The Ab Initio Melting Curve of Aluminium.
Middleton, C.A., Sammonds, P.R., Grindrod, P.M., Fortes, A.D., Vocadlo, L. (1900). The rheology of ice-rock mixtures – application to the satellites of the outer solar system. Presented at: The Science of Solar System Ices (ScSSI): A Cross-Disciplinary Workshop 2008 Oxnard, California.
Brand, H.E.A., Fortes, A.D., Knight, K.S., Wood, I.G., Vocadlo, L. (1900). Thermoelastic properties of mirabilite and meridianiite determined using experimental and computational techniques. Presented at: The Science of Solar System Ices (ScSSI): A Cross-Disciplinary Workshop 2008 Oxnard, California.