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.
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