Publications


 
1994
1. L.Vočadlo and G.D.Price 1994 The Grüneisen Parameter - Computer Calculations via Lattice Dynamics. Phys. Earth Planet. Int., 82, 261-270.
 

1995
2. L.Vočadlo, A.Wall, S.C.Parker and G.D.Price 1995 Absolute Ionic Diffusion in MgO - Computer Calculations via Lattice Dynamics. Phys. Earth Planet. Int., 88, 193-210.
3. L.Vočadlo, A.Patel and G.D.Price 1995 Molecular Dynamics: Some Recent Developments in Classical and Quantum Mechanical Simulation of Minerals. Min. Mag. 59 597-605.
 
1996
4. L.Vočadlo and G.D.Price 1996 The Melting of MgO - Computer Calculations via Molecular Dynamics. Phys. Chem. Min. 23, 42-49.
5. G.D.Price and L.Vočadlo 1996 Computational Mineralogy C.R. Acad. Sci. Paris, 323, 357- 371.
 
1997
6. L.Vočadlo, G.de Wijs, G.Kresse, M.J.Gillan, G.D.Price 1997 First Principles Calculations on Crystalline and Liquid Iron at Earth's Core Conditions. Faraday Discussions 106: 'Solid-State Chemistry - New Opportunities from Computer Simulations' 205-217.
 
1998
7. G. de Wijs, G.Kresse, L.Vočadlo, D.Dobson, D. Alfe, M.J.Gillan and G.D.Price 1998 The Viscosity of Liquid Iron at the Physical Conditions of the Earth's Core. Nature 392: 805-807.
 
1999
8. L.Vočadlo, J.Brodholt, D. Alfe, M.J.Gillan and G.D.Price 1999 The Structure of Iron under the Conditions of the Earth's Inner Core. Geophys. Res. Lett. 26: 1231-1234.
9. L.Vočadlo, I.G.Wood and G.D.Price 1999 Crystal structure, compressibility and possible phase transitions in epsilon-FeSi studied by  first-principles pseudopotential calculations. Acta Cryst. B, 55: 484-493.
10. L.Vočadlo 1999 First principles calculations on the high-pressure behaviour of magnesite. Am. Min. 84: 1627-1632.
11. L.Vočadlo and D.Dobson 1999 The Earth's deep interior: advances in theory and experiment. Phil. Trans. R. Soc. Lond. A 357: 3335-3357.
12. L.Vočadlo and G.D.Price 1999 The modelling of bulk diffusion in solds. In Microscopic properties and processes in Minerals, ed. K.Wright and R. Catlow, 323-336.
13. L.Vočadlo and G.D.Price 1999 The theory and simulation of the melting of minerals. In Microscopic properties and processes in Minerals, ed. K.Wright and R. Catlow, 561-576.
 
2000
14. L.Vočadlo, J.Brodholt, D. Alfe, M.J.Gillan and G.D.Price 2000 Ab initio free energy calculations on the polymorphs of iron at core conditions. Phys. Earth Planet. Int. 117: 123-137.
15. L.Vočadlo, J.P.Poirier and G.D.Price 2000 Grüneisen parameters and isothermal equations of state. Am. Min. 85: 390-395. Click here for proofs.
16. L.Vočadlo, G.D.Price and I.G.Wood  2000  Structures and physical properties of epsilon-FeSi-type and CsCl-type RuSi studied by first-principles pseudopotential calculations. Acta Cryst. B 56, 369-376.
17. L.Vočadlo, D. Alfe, G.D.Price and M.J.Gillan 2000 First principles calculations on the diffusivity and viscosity of liquid Fe-S at experimentally accessible conditions. Phys. Earth Planet Int. 120: 145-152.
18. D.P Dobson, W.A Crichton, L.Vočadlo, A.P. Jones, Y.B.Wang, T.Uchida, M.Rivers, S.Sutton and J.P. Brodholt 2000 In situ measurement of viscosity of liquids in the Fe-FeS system at high pressures and temperatures. Am. Min. 85, 1838-1842.
19. A. Patel, L.Vočadlo and G.D. Price 2000  Computer simulation approach to the thermoelastic, transport and melting properties of lower mantle phases. In Physics meets mineralogy, ed. H. Aoki, Y. Syono and R.J. Hemley, CUP: 143-169.
 
2001
20. P.Martin, G.D.Price and L.Vočadlo 2001 An ab initio study of the relative stabilities and equations of state of FeS polymorphs. Min. Mag. 65, 181-191.
21. D.P. Dobson, J.P. Brodholt, L. Vočadlo and W.A. Crichton 2001 Experimental verification of the Stokes-Einstein relation in liquid Fe-FeS at 5 GPa. Mol. Phys. 99, 773-777.
22. H.K.Mao, J.Xu, V.V.Struzhkin, J.Shu, R.J.Hemley, W.Sturhahn, M.Y.Hu, E.E.Alp, L.Vočadlo, D.Alfe, G.D.Price, M.J.Gillan, M.Schwoerer-Bohning, D.Hausermann, P.Eng, G.Shen, H.Giefers, R.Lubbers and G. Wortmann 2001 Phonon density of states of iron up to 153 gigapascals. Science 292, 914-916.
23. A.D.Fortes, J.P. Brodholt, I.G.Wood, L.Vočadlo and H.D.B.Jenkins 2001 Ab initio simulation of ammonia monohydrate (NH3.H2O) and ammonium hydroxide (NH4OH). J.Chem. Phys. 115, 7006-7014.
24. L.Vočadlo and D.Dobson 2001 The Earth's deep interior. In Visions of the future: astronomy and Earth science, ed. J.M.T.Thompson, p131-155.
25. G.D.Price and L.Vočadlo 2001 Computational Mineralogy. In Points sur sciences de la terre V - Physique minerale, p.357.
 
2002
26. L.Vočadlo, K.S. Knight, G.D.Price and I.G.Wood 2002 Thermal expansion and crystal structure of FeSi between 4 and 1173 K determined by time-of-flight neutron powder diffraction. Phys. Chem. Min. 29, 132-139.
27. D.P Dobson, L.Vočadlo and I.G. Wood 2002 A new high pressure phase of FeSi. Am. Min. 87, 784-787.
28. L.Vočadlo and D.Alfe 2002 Ab initio melting curve of the fcc phase of aluminium. Phys. Rev. B 65, 214105:1-12.
29. D.Alfe, M.J.Gillan, L.Vočadlo, J.Brodholt and G.D.Price 2002 The ab initio simulation of the Earth's core. Phil. Trans. R. Soc. Lond. A360, 1227-1244.
30. L.Vočadlo, J.Brodholt,D.Dobson,K.S. Knight, W.G. Marshall, G.D.Price and I.G.Wood 2002 The effect of ferromagnetism on the equation of state of Fe3C studied by first-principles calculations. Earth Planet. Sci. Lett., 203, 567-575.
 

2003
31. D. Dobson, W.A. Chriton, P. Bouvier, L.Vočadlo and I.G.Wood 2003 The equation of state of CsCl-structured FeSi to 40 GPa: implications for silicon in the Earth's core. Geophys. Res. Lett., 30, 1014.
32. A.D.Fortes, I.G.Wood, J.P. Brodholt, L.Vočadlo 2003 The structure,ordering and equation of state of ammonia dihydrate (NH3.2H2O). Icarus 162, 59-73.
33. A.D.Fortes, J.P. Brodholt, I.G.Wood and L.Vočadlo 2003 Hydrogen bonding in solid ammonia from density functional theory calculations. J. Chem. Phys., 118, 5987-5995.
34. L.Vočadlo, D.Alfe, M.J. Gillan, I.G. Wood, J.P.Brodholt and G.D.Price 2003 Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core. Nature, 424, 536-539.
35. A.D.Fortes, I.G.Wood, J.P. Brodholt and L.Vočadlo 2003 Ab initio simulation of the ice II structure. J. Chem. Phys., 119, 4567-4572.
36. A.D.Fortes, I.G.Wood, J.P. Brodholt, M.Alfredsson, L.Vočadlo, G.S. McGrady and K.S.Knight 2003 A high resolution neutron powder diffraction study of ammonia dihydrate (ND3.2D2O) phase I. J. Chem. Phys., 119, 10,806-10,813.
37. L.Vočadlo, D.Alfe, M.J. Gillan and G.D.Price 2003 The properties of iron under core conditions from first principles calculations. Phys. Earth Planet. Int., 140, 101-125.
 
2004
38. IG Wood, L.Vočadlo, KS Knight, DP Dobson, WG Marshall, GD Price and J Brodholt 2004 Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600K determined by time-of-flight neutron powder diffraction. J. Appl. Cryst.,37, 82-90.
39. L.Vočadlo, D.Alfe, GD Price and MJ Gillan 2004 Ab initio melting curve of copper by the phase coexistence approach. J. Chem. Phys., 120, 2872-2878.
40. D.Alfe, L.Vočadlo, GD Price and MJ Gillan 2004 Melting curves of materials: theory versus experiments. J. Phys., Condens. Matter, 16, S973-S982.
41. P.Martin, L.Vočadlo, D.Alfe and G.D.Price 2004 An ab initio study of the relative stabilities and equations of state of Fe3S polymorphs. Min. Mag., 68, 813-818.
42. GD Price, D.Alfe, L.Vočadlo and MJ Gillan 2004 The Earth's core: an approach from first principles, in The State of the Planet: Frontiers and Challenges in Geophysics, AGU Geophysical Monograph Series, Eds. RSJ Sparks and CJ Hawkesworth, 150.
 
2005
43. A.D.Fortes, I.G.Wood, M.Alfredsson, L.Vočadlo and K.S.Knight 2005 The incompressibility and thermal expansion of D2O Ice II determined by powder neutron diffraction. J. App. Cryst. 38, 612-618.
 
2006
44. S.Ostanin, D.Alfe, D.Dobson, L.Vočadlo, JP Brodholt and GD Price 2006 Ab initio study of the phase separation of argon in molten iron at high pressures. Geophys. Res. Lett., 33, L06303.
45. MJ Gillan, D.Alfe, J.Brodholt, L.Vočadlo and GD Price 2006 First principles modelling of Earth and planetary materials at high pressres and temperatures. Rep. Prog. Phys. 69, 2365-2441.
46. L.Vočadlo, DP Dobson and IG Wood 2006 An ab initio study of nickel substitution into iron. Earth Plan. Sci. Lett., 248, 132-137.
47. A.D.Fortes, I.G.Wood, K.S.Knight, M.Alfredsson and L.Vočadlo 2006 The thermoelastic properties of epsomite (MgSO4.7D2O) from powder neutron diffraction and ab initio simulation. Eur. J. Mineralogy, 18, 449-462.
48. H. Brand, DP Dobson, L.Vočadlo and IG Wood 2006 Melting curve of copper measured to 16 GPa using a multi-anvil press. High Press. Res. 26, 185-191.
49. J.Brodholt and L.Vočadlo 2006 Applications of DFT in the geosciences. MRS Bulletin, 31, 675-680.
 
2007
50. A.D.Fortes, I.G.Wood, L.Vočadlo, H.E.A.Brand and K.S.Knight 2007 Crystal structures and thermal expansion of a-MgSO4 and b-MgSO4 from 4.2-300 K by powder neutron diffraction J. Appl. Cryst. 40, 761-770.
51. L.Vočadlo 2007 Ab initio calculations of the elasticity of iron and iron alloys at inner core conditions: evidence for a partially molten inner core? Earth Plan. Sci. Lett., 254, 227-232.
52. A.D.Fortes, P.M.Grindrod, S.K.Trickett and L.Vočadlo 2007 Ammonium sulphate on Titan: possible origin and role in cryovolcanism. Icarus, 188, 139-153.
53. A.D.Fortes, I.G.Wood, M.Alfredsson, L.Vočadlo, K.S.Knight, W.G.Marshall, M.G.Tucker and F.Fernandez-Alonso 2007 The high pressure phase diagram of ammonia dihydrate. High Press. Res. 27, 201-212.
54. L.Vočadlo 2007 Core viscosity in "Encyclopedia of geomagnetism and paleomagnetism", Kluwer Academic Publishers, Editors D. Gubbins and E. Herrero-Bervera, pp104.
55. L.Vočadlo 2007 Inner core composition in "Encyclopedia of geomagnetism and paleomagnetism", Kluwer Academic Publishers, Editors D. Gubbins and E. Herrero-Bervera, pp420.
56. L.Vočadlo 2007 Mineralogy of the Earth - The Earth's core: iron and iron alloys in "Treatise on Geophysics" Volume 2_ Ed. GD Price, Oxford Elsevier Ltd. 91-120.
 
2008
57. A.D.Fortes, I.G.Wood, L.Vočadlo, L.Chapon, K.S.Knight and R.I.Smith 2008 Neutron powder diffraction studies of sulphuric acid hydrates. II. The structure, thermal expansion, incompressibility and polymorphism of sulphuric acid tetrahydrate (D2SO4.4H2O). J. Chem. Phys. 128, 054506.
58. L.Vočadlo, I.G Wood, D.Alfe and G.D. Price 2008 Ab initio calculations on the free energy and high P-T elasticity of face-centred-cubic iron. Earth Planet. Sci. Lett., 268, 444-449.
59. A.S. Cote, L.Vočadlo and J.P. Brodholt 2008 Light elements in the core: effects of impurities on the phase diagram of iron. Geophys. Res. Lett., 35, L05306.
60. L.Vočadlo, I.G Wood, M.Gillan, J.Brodholt, D.P Dobson, G.D. Price  and D.Alfè 2008 The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain. Phys. Earth Planet. Int., 170, 52-59.
61. IG Wood, L. Vočadlo, D. P. Dobson, G. D. Price, A. D. Fortes, F. J. Cooper, J. W. Neale, W. G. Marshall, M. G. Tucker, D. J. Francis, H. J. Stone, and C. A. McCammond 2008 Thermoelastic properties of magnesiowüstite, (Mg1-xFex)O: determination of the Anderson-Grüneisen parameter by time-of-flight powder neutron diffraction at simultaneous high pressures and temperatures. J. Appl. Cryst. 41, 886-896
62. S. Ono, A.R.Oganov, J.Brodholt, L.Vočadlo, I.G Wood et al., 2008 High pressure phase transformations of FeS: novel phases at conditions of planetary cores. Earth Planet. Sci. Lett., 272, 481-487.
63. P.M.Grindrod, A.D.Fortes, F.Nimmo, D.L.Feltham, J.P.Brodholt and L.Vočadlo 2008 The long term stability of an aqueous ammonium sulphate ocean inside Titan. Icarus, 197, 137-151.
64. A.S.Cote, L.Vočadlo and J.Brodholt 2008 The effect of silicon impurities on the phase diagram or iron and possible implications for the Earth’s core structure. J. Phys. Chem. Solids, 69, 2177-2181.
 
2009
65. H.E.A.Brand, A.D.Fortes, I.G.Wood, K.S.Knight and L.Vočadlo 2009 The thermal expansion and crystal structure of mirabilite (Na2SO4·10D2O) from 4.2 – 300 K, determined by time-of-flight neutron powder diffraction. Phys. Chem. Min., 36, 29-46.
66. A.D.Fortes, I.G.Wood, L.Vočadlo et al. 2009 Phase behaviour and thermoelastic properties of perdeuterated ammonia hydrate and ice polymorphs from 0 to 2 GPa. J. Appl. Cryst., 42, 846-866.
67. L.Vočadlo, D.Dobson and I.G.Wood 2009 Ab initio calculations of the elasticity of hcp-Fe as a function of temperature at inner-core pressure. Earth Planet. Sci. Lett., 288, 534-538.
 
2010
68. A.S.Cote, L.Vočadlo, D.Dobson, D.Alfe and J.Brodholt 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. Phys. Earth Planet. Int., 178, 2-7.
69. L.Vočadlo 2010 New Views of the Earth’s Inner Core from Computational Mineral Physics. in New Frontiers in Integrated Solid Earth Sciences. International Year of Planet Earth series. Netherlands: Springer. ISBN: 978-90-481-2736-8 (PRINT) 978-90-481-2737-5 (Online).
70. H.E.A.Brand, A.D.Fortes, I.G.Wood and L.Vočadlo 2010 Equation of state and pressure-induced structural changes in mirabilite (Na2SO4·10H2O) determined from ab initio density functional theory calculations. Phys. Chem. Min., DOI 10.1007/s00269-009-0331-1.
71. A. Lindsay-Scott, I.G.Wood, D.P.Dobson, L.Vočadlo, J.P.Brodholt, W.Crichton, M.Hanfland and T.Taniguchi 2010 The isothermal equation of state of CaPtO3 post perovskite to 40 GPa. Phys. Earth Planet. Int. 182, 113-118.

2011
72. A. Lindsay-Scott, I.G.Wood, D.P.Dobson, L.Vočadlo, J.P.Brodholt, K.S.Knight, M.G.Tucker and T.Taniguchi 2011 Thermoelastic properties and crystal structure of CaPtO3 post-perovskite from 0-9 GPa and from 2-973 K. J. Appl. Cryst., 44, 999-1016.

2012
73. L.Vočadlo, I.G.Wood and D.P.Dobson 2012 High-pressure phase transitions and equations of state in NiSi I: Ab initio simulations. J. Appl. Cryst., 45, 186-196.
74. O.T.Lord, L.Vočadlo, I.G.Wood, D.P.Dobson, S.M.Clark and M.J.Walter 2012 High-pressure phase transitions and equations of state in NiSi II: Experimental Results. J. Appl. Cryst., 45, 726-737.
75. A.S. Cote, L.Vočadlo and J.P.Brodholt 2012 Ab initio simulations of iron-nickel alloys at Earth's core conditions. Earth Planet. Sci. Lett.,
345-348, 126-130.

2013
76. I.G.Wood, J.Ahmed, D.Dobson and L.Vočadlo 2013 High-pressure phase transitions and equations of state in NiSi III: a new high-pressure phase of NiSi. J. Apple. Crys., 46, 14-24.
77. B. Martorell, J.Brodholt, I.G.Wood and L.Vočadlo 2013 The effect of nickel on the properties of iron at the conditions of the Earth's inner core: ab initio calculations of seismic wave velocities of Fe-Ni alloys. Earth Planet. Sci. Lett. 365, 143-151.
78. L.Vočadlo 2013 Core compostion revealed. Nature N&V, 495, 177-178.
79. A.D.Fortes, H.E.A.Brand, L.Vočadlo, A.Lindsay-Scott, F.Fernandez-Alonso and I.G.Wood 2013 P-V-T equation of state of synthetic mirabilite (Na2SO4·10D2O) determined by powder neutron diffraction. J. Appl. Crys., 46, 448-460.
80. B. Martorell, L.Vočadlo, J.Brodholt and I.G.Wood 2013 Strong pre-melting effect in the elastic properties of hcp_Fe under inner-core conditions. Science, 342, 466-468.

Other
1998
1. D.Alfe, M.J.Gillan, L.Vočadlo and G. D.Price 1998 Plumbing the Depths with HPC . HPC News 8: 8-9.
1999
2. L.Vočadlo, D.Alfe, M.J.Gillan and G. D.Price 1999 A Window into the Earth's Core. UCL Science 13: 11.
2000
3. H.K.Mao, J.Xu, V.V.Struzhkin, J.Shu, R.J.Hemley, W.Sturhahn, M.Y.Hu, E.E.Alp, L.Vočadlo, D.Alfe, G.D.Price, M.J.Gillan, M.Schwoerer-Bohning, D.Hausermann, P.Eng, G.Shen, H.Giefers, R.Lubbers and G. Wortmann 2000 Phonon density of states of iron up to 153 GPa. APS Research 3: 42-47.
2003
6. L.Vočadlo, J. Brodholt. G.D. Price, I.G. Wood, D.Dobson, K.S. Knight and W.G. Marshall 2003 The equation of state of Fe3C - carbon in the Earth's core? ISIS Highlights
2004
7. L.Vočadlo, J. Brodholt. G.D. Price, I.G. Wood, D.Dobson, K.S. Knight and W.G. Marshall 2004 Carbon in the Earth's core? UCL Science 18 7-8.
2005
8. A.D.Fortes, M.Alfredsson, J. Brodholt, L.Vočadlo and I.G. Wood 2005 Epsom Salts onthe moons of Jupiter ISIS Highlights