Papers

1. S. Stein, C. Demets, R. G. Gordon, J. Brodholt, D. Argus, J. F. Engeln, P. Lundgren, C. Stein, D. A. Wiens, and D. F. Woods. A test of alternative caribbean plate relative motion models. J. Geophys. Res., 93:3041-3050, 1988.
2. J. Brodholt and S. Stein. Rheological control of wadati-benioff zone seismicity, Geophys. Res. Let., 15:1081-1084, 1988.
3. J. P. Brodholt and R. Batiza. Global systematics of unaveraged mid-ocean ridge basalt compositions - comment. J. Geophys. Res., 94:4231-4239, 1989.
4. J. P. Brodholt and B. J. Wood. Molecular dynamics of water at high pressures and temperatures. Geochim. Cosmochim. Acta, 54:2611-2616, 1990.
5. J. D. Blundy, J. P. Brodholt, and B. J. Wood. Carbon fluid equilibria and the oxidation-state of the upper mantle. Nature, 349:321-324, 1991.
6. G. Helffrich and J. Brodholt. Relationship of deep seismicity to the thermal structure of subducted lithosphere. Nature, 353:252-255, 1991.
7. J. P. Brodholt and B. J. Wood. Simulations of the structure and thermodynamic properties of water at high pressures and temperatures. J. Geophys. Res., 98:519-536, 1993.
8. J. Brodholt and B. Wood. Molecular-dynamics simulations of the properties of CO₂-H₂O mixtures at high-pressures and temperatures. Am. Miner., 78:558-564, 1993.
9. J. P. Brodholt and B. J. Wood. Measurements of the PVT properties of water to 25 kbars and 1600C from synthetic fluid inclusions in corundum. Geochim. Cosmochim. Acta, 58:2143-2148, 1994.
10. E. Wasserman, B. Wood, and J. Brodholt. Molecular-dynamics study of the dielectric-constant of water under high-pressure and temperature conditions. Ber. Buns.-Gesell., 98:906-911, 1994.
11. E. Wasserman, B. Wood, and J. Brodholt. The static dielectric constant of water at pressure up to 20 kbar and temperatures to 1273K: Experiment, simulations, and empirical equations. Geochim. Cosmochim. Acta, 59:1-6, 1995.
12. J. P. Brodholt, M. Sampoli, and R. Vallauri. Parameterizing polarizable intermolecular potentials for water with the ice 1h phase. Mol. Phys., 85:81-90, 1995.
13. J. P. Brodholt, M. Sampoli, and R. Vallauri. Parameterizing a polarizable intermolecular potentials for water. Mol. Phys., 86:149-158, 1995.
14. J. P. Brodholt and B. J. Wood. Measurement of the PVT properties of water to 25 kbars and 1600C from synthetic fluid inclusions in corundum - reply. Geochim. Cosmochim. Acta, 59:2641, 1995.
15. J. Brodholt, A. Patel, and K. Refson.  An ab initio study of the compressional behavior of forsterite. Am. Miner., 81:257-260, 1996.
16. C. M. Destrigneville, J. P. Brodholt, and B. J. Wood. Monte-carlo simulations of H₂O-CO₂ mixtures to 1073.15 K and 30 kbar. Chemical Geology, 133:53-65, 1996.
17. U. Balucani, J. P. Brodholt, and R. Vallauri. Analysis of the velocity autocorrelation function of water. J. Phys. Chem., 108:8528-8540, 1996.
18. U. Balucani, J. P. Brodholt, and R. Vallauri. Dynamical properties of liquid water. J. Phys: Condens. Matter, 8:257-260, 1996.
19. A. Patel, G. D. Price, M. Matsui, J. P. Brodholt, and R. J. Howarth. A computer simulation approach to the high pressure thermoelasticity of MgSiO3 perovskite. Phys. Earth. Plan. Int., 98:55-63, 1996.
20. J. P. Brodholt. Ab initio calculations on point defects in forsterite (Mg₂SiO₄) and implications for diffusion and creep. Am. Miner., 82:1049-1053, 1997.
21. D. P. Dobson, N. C. Richmond, and J. P. Brodholt. A high-temperature electrical conduction mechanism in the lower mantle phase (Mg,Fe)_1-xO. Science, 275:1779-1781, 1997.
22. D. P. Dobson, N. S. Cohen, Q. A. Pankhurst, and J. P. Brodholt. A convenient method for measuring ferric iron in magnesiowustite (MgO-Fe_1-xO). Am. Miner., 83:794-798, 1998.
23. J. P. Brodholt. Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures. Chemical Geology, 151:11-19, 1998.
24. N. C. Richmond and J. P. Brodholt. Calculated role of aluminum in the incorporation of ferric iron into magnesium silicate perovskite. Am. Miner., 83:947-951, 1998.
25. P. Jedlovszky, J. P. Brodholt, F. Bruni, M. A. Ricci, A. K. Soper, and R. Vallauri. Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions. J. Chem. Phys, 108:8528-8540, 1998.
26. M. Alfredsson, J. P. Brodholt, K. Hermanson, and R. Vallauri. The use of a point polarizable dipole in intermolecular potentials for water. Mol. Phys., 94:873-876, 1998.
27. D. P. Dobson and J. P. Brodholt. The pressure medium as a solid state buffer. Geophys. Res. Let., 26:259-262, 1999.
28. L. Vocadlo, J. Brodholt, D. Alfe, G. D. Price, and M. J. Gillan. The structure of iron under the conditions of the Earth's inner core. Geophys. Res. Let., 26:1231-1234, 1999.
29. D. P. Dobson and J. P. Brodholt. The electrical conductivity of the lower mantle phase magnesiowustite at high temperatures and pressure. J. Geophys. Res., 105:531-538, 2000.
30. L. Vocadlo, J. P. Brodholt, D. Alfe, M. Gillan, and G. P. Price. Ab initio free energy calculations on the polymorphs of iron at core conditions. Phys. Earth. Plan. Int., 26:123-127, 2000.
31. A. R. Oganov and J. P. Brodholt. High-pressure phases in the Al₂SiO₅ system and the problem of aluminous phase in the Earth's lower mantle: ab initio calculations. Phys. Chem. Miner., 27:430-439, 2000.
32. N. Richmond and J. P. Brodholt. Incorporation of Fe³⁺ into forsterite and wadsleyite. Am. Miner., 85:1155-1158, 2000.
33. D. P. Dobson and J. P. Brodholt. The electrical conductivity and temperature of the Earth's lower mantle. Geophys. Res. Let., 27:2325-2328, 2000.
34. J. P. Brodholt and K. Refson. An ab inito study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening. J. Geophys. Res., 105:18977-18982, 2000.
35. U. Balucani, J. P. Brodholt, P. Jedlovsky, and R. Vallauri. Viscosity of liquid water from computer simulations with a polarizable potential model. Phys. Rev. E, 62:2971-2973, 2000.
36. D. P. Dobson, W. A. Crichton, L. Vocadlo, A. P. Jones, Y. Wang, T. Uchida, M. Rivers, S. Sutton, and J. P. Brodholt. In situ measurement of viscosity of liquids in the Fe-FeS system at high pressures and temperatures. Am. Miner., 85:1838-1842, 2000.
37. J. P. Brodholt. Pressure-induced changes in the compression mechanism of aluminous perovskite in the earth's mantle. Nature, 207:620-622, 2000.
38. A. R. Oganov, J. P. Brodholt, and G. D. Price. A comparitive study of lattice dynamics, molecular dynamics, and the Debye model for MgSiO₃ perovskite. Phys. Earth. Plan. Int., 122:277-288, 2000.
39. A. R. Oganov, J. P. Brodholt, and G. D. Price. Ab initio elasticity and thermal equation of state of MgSiO₃ perovskite. Earth. Planet. Sci. Lett., 184:555-560, 2001.
40. D. J. Harris, J. P. Brodholt, J. H. Harding, and D. M. Sherman. Molecular dynamics simulation of aqueous ZnCL₂ solutions. Mol. Phys., 99:825-833, 2001.
41. A. R. Oganov, J. P. Brodholt, and G. D. Price. The elastic constants of MgSiO₃ perovskite at pressures and temperatures of the earth's mantle. Nature, 411:934-937, 2001.
42. D. P. Dobson, J. P. Brodholt, L. Vocadlo, and W. A. Crichton. Experimental verification of the Stokes-Einstein relation in liquid Fe-FeS at 5 GPa. Mol. Phys., 99:773-777, 2001.
43. A. R. Oganov, G. D. Price, and J. P. Brodholt. Theoretical investigation of metastable Al₂SiO₅ polymorphs. Acta Crystallographica Section A, 57:548-557, 2001.
44. A. D. Fortes, J. P. Brodholt, I. G. Wood, L.Vocadlo, and H. D. B. Jenkins. Ab initio simulation of ammonia monohydrate (NH3.H2O) and ammonium hydroxide (NH₄OH). J. Chem. Phys., 115:7006-7014, 2001.
45. D. Alfe, M. J. Gillan, L. Vocadlo, J. Brodholt and Price GD The ab initio simulation of the Earth's core Phil. Trans. Roy. Soc., 360:1227-1244, 2002.
46. J. P. Brodholt and F. Nimmo. Core Values Nature, 418:489-491, 2002.
47. J. Brodholt. A. Oganov and D. Price, Computational mineral physics and the physical properties of perovskite Phil. Trans. Roy. Soc. , 360:2507-2520, 2002.
48. J. Huw Davies, J. P. Brodholt and B. J. Wood, Chemical reservoirs and convection in the Earth's mantle Phil. Trans. Roy. Soc. , 360:2361-2369, 2002.
49. L. Vocadlo, J. P. Brodholt , D. Dobson, K. Knight, W. Marshall, D. Price and I. G. Wood, The effect of ferromagentism on the equation of state of Fe3C studied by first principles Earth Plan. Sci. Lett. , 203:567-575, 2002.
50. A. R. Oganov, J. P. Brodholt and D. Price, Ab initio theory of thermoelasticity and phase transition in minerals EMU Notes in Mineralogy, v4:83-170, 2002.
51. D. J. Harris, J. P. Brodholt and D. M. Sherman, Zinc complexation in hydrothermal chloride brines: Results from ab initio molecular dynamics calculations J. Phys. Chem., 107:1050-1054, 2003.
52. A. D. Fortes, I. G. Wood, J. P. Brodholt, and L. Vocadlo, The structure, ordering and equation of state of ammonia dihydrate (NH3.2H2O) ICARUS, 162:59-73, 2003.
53. A. D. Fortes, J. P. Brodholt, I. G. Wood and L. Vocadlo, Hydrogen bonding in solid ammonia from ab initio calculations J. Chem. Physics, 118:5987-5994, 2003.
54. A. D. Fortes, I. G. Wood, J. P. Brodholt and L. Vocadlo, Ab initio simulation of the ice 11 structure. J. Chem. Physics, 119:4567-4572, 2003.
55. L.Vocadlo, D.Alfe, M.J. Gillan, I.G. Wood, J.P.Brodholt and G.D.Price Possible thermal and chemical stabilisation of body-centred-cubic iron in the Earth's core, Nature, 424:536-539, 2003.
56. D. J. Harris, J. P. Brodholt and D. M. Sherman, Hydration of Sr2+ in hydrothermal solutions from ab initio molecular dynamics J. Phys. Chem., 107:9056-9058, 2003.
57. A. D. Fortes, I. G. Wood, J. P. Brodholt, M. Alfredsson, L. Vocadlo, G. McGrady and K. S. Knight A high-resolution neutron diffraction study of ammonia dihydrate phase 1, J. Chem. Physics, 119:10806-10813, 2003.
58. MT Dove, M Calleja, J Wakelin, K Trachenko, G Ferlat, P Murray-Rust, NH de Leeuw, Z Du, GD Price, PB Wilson, JP Brodholt, and others, Environment from the molecular level: an escience testbed project. Proceedings of UK e-Science All Hands Meeting 2003, (EPSRC, ISBN 1-904425-11-9) pp 302-305, 2003

59. F. Nimmo, G. D. Price, J. P. Brodholt and D. Gubbins, The influence of potassium on core and geodynamo evolution Geophys. J. Int., 156:363-376, 2004.
60. I. G. Wood, L. Vocadlo, K. S. Knight, D. P. Dobson, W. G. Marshall, G. D. Price and J. P. Brodholt, Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction, J. Applied. Crystallography., 37:82-92, 2004.
61. P. Wilson, W. Emmerich and J. Brodholt Leveraging HTC for UK eScience with Very Large Condor pools: Demand for transforming untapped power into results, Proc. of the 2004 UK E-Science All Hands Meeting, Nottingham, 308-315, 2004.

62. C. Chapman, P. Wilson, T. Tannenbaum, M. Farrellee, M. Livny, J. Brodholt and W. Emmerich, Condor Services for the Global Grid: Interoperability between Condor and OGSA. Proc. of the 2004 UK E-Science All Hands Meeting, Nottingham, 870-877, 2004.

63. M. Calleja, L. Blanshard, R. Bruin, C. Chapman, A. Thandavan, R. Tyer, P. Wilson, V. Alexandrof, J. Brodholt, M. T. Dove, W. Emmerich and K. Kleese van Dam, Grid tool integration within the eMinerals Project, Proc. of the 2004 UK E-Science All Hands Meeting, Nottingham, 812-817, 2004.

64. S. Wells, M. Alfredsson, J. Bowe, J. Brodholt, R. Bruin, M. Calleja, R.Catlow, D. J. Cooke M. T. Dove, Z. Du, S. Kerisit, N. De Leeuw, A. Marmier, S. Parker, G. D. Price, B. Smith, H. Spohr, I. Todorov, K. Tachenchko, J. Wakelin. K. Wright, Science outcomes from the use of Grid tools in the eMinerals project", Proc. of the 2004 UK E-Science All Hands Meeting, Nottingham, 240-247, 2004.

65. M. J. Walter, A. Kubo, T. Yoshino, J. Brodholt, K. T. Koga and Y. Ohishi, Phase relations and equation-of-state of aluminous Mg-silicate perovskite and implications for the Earth's lower mantle, Earth and Planetary Science Letters, 222:501-506, 2004.
66. M. Alfredsson, G. D. Price, C. R. A. Catlow, S. C. Parker and R. Orlando, and J. P. Brodholt, Electronic structure of the anti-ferromagnetic B1-structured FeO, Phys. Rev. B,, 70:art. no. 165111, 2004

67. MT Dove, TO White, RP Bruin, MG Tucker, M Calleja, E Artacho, P Murray-Rust, RP Tyer, I Todorov, RJ Allan, K Kleese van Dam, W Smith, C Chapman, W Emmerich, A Marmier, SC Parker, GJ Lewis, SM Hasan, A Thandavan, V Alexandrov, M Blanchard, K Wright, CRA Catlow, Z Du, NH de Leeuw, M Alfredsson, GD Price, J Brodholt, eScience usability: the eMinerals experience. Proceedings of the All Hands Meeting, (ISBN 1-904425-53-4), 433-440, 2005.

68. M Alfredsson, E Artacho, M Blanchard, JP Brodholt, CRA Catlow, DJ Cooke, MT Dove, Z Du, NH de Leeuw, A Marmier, SC Parker, GD Price, JMA Pruneda, W Smith, I Todorov, K Trachenko, and K Wright, eMinerals: Science Outcomes enabled by new Grid Tools Proceedings of the All Hands Meeting, (ISBN 1-904425-53-4), 788-795, 2005.

69. MT Dove, E Artacho, TO White, RP Bruin, MG Tucker, P Murray-Rust, RJ Allan, K Kleese van Dam, W Smith, RP Tyer, I Todorov, W Emmerich, C Chapman, SC Parker, A Marmier, V Alexandrov, GJ Lewis, SM Hasan, A Thandavan, K Wright, CRA Catlow, M Blanchard, NH de Leeuw, Z Du, GD Price, J Brodholt, M Alfredsson, The eMinerals project: developing the concept of the virtual organisation to support collaborative work on molecular-scale environmental simulations, Proceedings of the All Hands Meeting, (ISBN 1-904425-53-4), 1058-1065, 2005.

70. S. Stackhouse, J. Brodholt, J. Wookey, J-M Kendall, and G. D. Price, The effect of temperature on the seismic anisotropy of the perovskite and post-perovskite polymorphs of MgSiO3, Earth and Planetary Science Letters, 230:1-10, 2005.

71. M. Alfredsson, J.P. Brodholt, D. P. Dobson, A. R. Oganov, C. R. A. Catlow, S. C. Parker and G. D. Price, Crystal Morphology and Surface Structure of Orthorhombic MgSiO3 perovskite, Phys. and Chem. of Minerals31:671-682, 2005

72. D. P . Dobson and J. P. Brodholt, Subducted banded iron formations as a source of ultra-low velocity zones at the core-mantle boundary, Nature, 434:371-374, 2005

73. R. Caracas , R. Wentzcovitch, G. D. Price and J. P. Brodholt, CaSiO3 perovskite at lower mantle pressures GRL, v32, art. no. L06306, 2005

74. M. Calleja, R. Bruin, M. G. Tucker, M. T. Dove, R. Tyler, L. Banshard, K. Klesse Van Dam, R. J. allan, C. Chapman, W. Emmerich, P. Wilson, J. Brodholt, A. Thandavan and V. N. Alexandrov, Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid, Mol. Sim. v31, p303-313, 2005

75. M. Alfredsson, F. Cora, J. P. Brodholt P.B. Wilson and G. D. Price, Magnetic and Structural Phase Transitions using hybrid functionals, Mol. Sim., v31, p367-377, 2005

76. A. Marmier, H. Spohr, D. Cooke, S. Kerisit, J. Brodholt, and S. C. Parker Self diffusion of argon in flexible, single wall, carbon nanotubes, Mol. Sim., v31, p385-389, 2005.

77. Z. Du, N. H. de Leeuw, R. Grau-Crespo, P. Wilson, J. P. Brodholt, M. Calleja and M. T. Dove, A computational study of the effect of Li-K solid solutions on the structures and stabilities of layered silicate materials: an application of the use of Condor pools in molecular simulation, Mol. Sim., v31, 339-347, 2005.

78. S. Wells, D. Alfe, L. Blanchard, J. Brodholt, M. Calleja, R. Catlow, D. Price, R. Tyler, K. Wright Ab-initio simulations of magnetic iron sulphides, Mol. Sim., v31, 379-389, 2005.

79. N. Petford, D. Yuen, T. Rushmer, J. P. Brodholt, and S. Stackhouse Shear-induced material transfer across the core-mantle boundary aided by the post-perovskite phase transition Earth. Planets. Space. v57, p459-464, 2005.

80. D. Alfe , M. Alfredsson, J. Brodholt, M. J. Gillan M. D. Towler, R. J. Needs, Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO Phys. Rev. B , v72, Art. No. 014114, 2005.

81. S. Stackhouse, J. P. Brodholt, and G. D. Price High temperature elastic anisotropy of the perovskite and post-perovskite polymorphs of Al2O3, GRL v32, Art. No. L13305, 2005.

82. L. Li, J. Brodholt, S. Stackhouse, D. J. Weidner, M. Alfredsson, and G. D. Price, Electronic spin state of ferric iron in Al-bearing perovskite in the lower mantle, GRL v32 (17), Art No L17307, 2005.

83. M. Alfredsson, F. Cura, J. P. Brodholt, S. C. Parker and G. D. Price, Crystal morphology and surface structures of orthorhombic MgSiO3 in the presence of divalent impurity ions, Phys. Chem. Min.,32 (5-6), 379-387, 2005

84. J. Wookey, S. Stackhouse, M. Kendall, J. P. Brodholt, and G. D. Price, Efficacy of post-perovskite as an explanation for lowermost mantle seismic properties Nature 438, 1004-1007, 2005

85. Li L, Brodholt J, Stackhouse S, et al., Elasticity of (Mg,Fe)(Si,Al)O3-perovskite at high pressure Earth and Planetary Science Letters, 240 (2), 529-536, 2005

86. Blanchard M, Alfredsson M, Brodholt J, Price GD, Wright K and Catlow CRA, Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite J. Of Physical Chemistry B, 109 (46), 22067-22073, 2005

87. Stackhouse S, Brodholt JP and Price GD, Elastic anisotropy of FeSiO3 end-members of the perovskite and post-perovskite phases GRL, 33 (1): Art. No. L01304, 2006

88. Ostanin S, Alfe D, Dobson D, Vocadlo, L., Brodholt J, and Price, D, Ab initio study of the phase separation of argon in molten iron at high pressures GRL, 33 (6): Art. No. L06303, 2006

89. Hirose K, Karato S, Cormier VF, Brodholt JP and Yuen DA, Unsolved problems in the lowermost mantle GRL, 33 (12): Art. No. L12S01, 2006

90. Stackhouse S, Brodholt JP, Dobson DP, Price GD, Electronic spin transitions and the seismic properties of ferrous iron-bearing MgSiO3 post-perovskite GRL, 33 (12): Art. No. L12S03, 2006

91. Z Du, VN Alexandrov, M Alfredsson, E Artacho, KF Austen, ND Bennett, M Blanchard, JP Brodholt, et al, 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 (ISBN 0-9553988-0-0), pp 481-488, 2006

92. Li L, Weidner DJ, Brodholt J, Alfe D, Price GD, Caracas R, and Wentzcovitch R, Elasticity of CaSiO3 perovskite at high pressure and high temperature P.E.P.I., 155 (3-4), p249-259, 2006

93. Li L, Weidner DJ, Brodholt J, Alfe D, Price GD, Caracas R, and Wentzcovitch R, Phase stability of CaSiO3 perovskite at high pressure and temperature: Insights from ab initio molecular dynamics P.E.P.I., 155 (3-4), p260-268, 2006

94. Gillan, MJ, Alfe, D., Brodholt, J. et al, First-principles modelling of Earth and planetary materials at high pressures and temperatures Reports of Progress in Physics, 59 (8), p2365-2441, 2006

95. Brodholt, J.P. and Vocadlo, L. , Applications of density functional theory in geosciences MRS Bulletin, 31 (9), p675-680, 2006

96. Li L, Weidner DJ, Brodholt J, et al, Elasticity of Mg2SiO4 ringwoodite at mantle conditions P.E.P.I., 157 (3-4), p181-187, 2006

97. Stackhouse S, Brodholt J and G. D. Price, Electronic spin transitions in iron-bearing MgSiO perovskite, E.P.S.L., 253 (1-2), p282-290, 2007

98. Blanchard M., M. Alfredsson , J. P. Brodholt, K. Wright, and C.R.A. Catlow, Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study, G.C.A. , 71 (3), p624-630, 2007

99. Li L, Weidner DJ, Brodholt J, et al, The effect of cation-ordering on the elastic properties of majorite: An ab initio study, E.P.S.L., 256 (1-2), p28-35, 2007

100. Brodholt J, G. Helffrich and J. Trampert Chemical versus thermal heterogeneity in the lower mantle: The most likely role of anelasticity, E.P.S.L., 262, p429-437, 2007

101. Alfredsson M, F. Cora, D. Dobson, J. Davy, J. Brodholt, S.C. Parker and G. D. Price, Dopant control over the crystal morphology of ceramic materials, Surface Science, 601, p4793-4800, 2007

102. Dobson, D., M. Alfredsson M, C. Holzapfel and J. Brodholt Grain-boundary enrichment of iron on magnesium silicate perovskite, European J. Mineralogy,, 19, p617-622, 2007

103. Hirose, K., J. Brodholt, T. Lay and D. Yuen An introduction to post-perovskite: The last mantle phase transition, AGU Monograph,, 174, p1-7, 2007

104. Stackhouse, S. and J. Brodholt, The high-temperature elasticity of MgSiO3 post-perovskite, Post-perovskite: The last mantle phase transition, AGU Monograph,, 174, p99-114, 2007

105. Ono, S., J. Brodholt, D. Alfe, M. Alfredsson and G. D. Price, Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl, J. of Applied Physics,, 103, art No. 023510, 2008

106. Ono, S., J. Brodholt and G. D. Price, Structural phase transitions in IrO2 at high pressures, J. of Physics-Condensed Matter,, 20, art No. 045202, 2008

107. Cote, AS., Vocadlo, L. and J. Brodholt, Light elements in the core: Effects of impurities on the phase diagram of iron, GRL, 35, Issue 5, Art. No. L05306, 2008

108. Vocadlo, L., Wood, IG, Gillan, MJ, J. Brodholt et al, The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain, PEPI, 170, 52-59, 2008

109. Ono, S., J. Brodholt and G. D. Price, Phase transitions of BaCO3 at high pressures, Min. Mag., 72, 659-665. 2008

110. Grindrod PM, Fortes, AD, Nimmo F, Feltham DL, Brodholt JP and L. Vocadlo, The long-term stability of a possible aqueous ammonium sulfate ocean inside Titan, ICARUS, 197, 137-151. 2008

111. Cote, AS., Vocadlo, L. and J. Brodholt, The effect of silicon impurities on the phase diagram of iron and possible implications for the Earth's core structure , JPCS, 69, 2177-2181, 2008

112. Ono, S., J. Brodholt and G. D. Price, First-principles simulation of high-pressure polymorphs in MgAl2O4, Phys. Chem. Min.., 35, 381--386, 2008

113. Ono, S., Oganov, A., J. Brodholt, Vocadlo, L. et al, High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores, EPSL, 272, 481--487, 2008

114. Stackhouse, S. and J. Brodholt Elastic properties of the post-perovskite phase of Fe2O3 and implications for ultra-low velocity zones, PEPI, 170, 260--266, 2008

115. Ammann, M., J. Brodholt and D. Dobson, DFT study of migration enthalpies in MgSiO3 perovskite, Phys. Chem. Min., 36, 115--120, 2009

116. Hunt, S.A., D. Dobson, I. G. Wood M., J. Brodholt, J. Meclenburgh and E. C. Oliver Deformation of olivine at 5 GPa and 350-900C, PEPI, 172, 84--90, 2009

117. E. Sola, J. Brodholt and D. Alfe The equation of state of close packed iron under Earth's core conditions from quantum Monte Carlo calculations, Phys. Rev. B, 79, art.no 024107, 2009

118. Li L., Weidner DJ, Brodholt J, et al, Ab initio molecular dynamics study of elasticity of akimotoite MgSiO3 at mantle conditions, P.E.P.I., 173, 115--120, 2009

119. Li L., Brodholt J. and D. Alfe Structure and elasticity of hydrous ringwoodite: A first principle investigation, P.E.P.I., 177, 103--115, 2009

120. Hunt, S., Weidner, D., Li L., Wang, LP., Walte, NP., Brodholt J. and D. Dobson Weakening of calcium iridate during its transformation from perovskite to post-perovskite, Nature Geoscience, 11, 794--797, 2009

121. A. Cote, Vocadlo, L., Dobson, DP., D. Alfe and Brodholt J. P. 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, P.E.P.I,, 178, 2--7, 2010

122. Ammann, M., J. Brodholt and D. Dobson, Simulating Diffusion, Rev. Min. Geochem., 71, 201--204, 2010

123. Ammann, M., J. Brodholt, J. Wookey and D. Dobson, First-principles constraints on diffusion in lower-mantle minerals and a weak D'' layer, Nature, 465, 462--465, 2010

124. Lindsay-Scott, A, I. G. Wood, D. P. Dobson, L. Vocadlo, J. P. Brodholt, W. Crichton, M. Hanfland and T. Takashi, The isothermal equation of state of CaPtO3 post-perovskite to 40 GPa, P.E.P.I., 182, 113--118, 2010

125. Hunt, S., Dobson, D. P., Li L., Weidner, D. and Brodholt J P, Relative strength of the pyrope-majorite solid solution and the flow-law of majorite containing garnets, P.E.P.I., 179, 87--95, 2010

126. Ammann, M., Dobson, D. P. and Brodholt J P, Ferrous iron diffusion in ferro-periclase across the spin transition, EPSL, 302, 393--402, 2011

127. Li L., Weidner, D., Brodholt J P, Alfe, D. and Price, G. D. Ab initio molecular dynamic of simulation on the elasticity of Mg3Al2Si3O12 pyrope, Journal of Earth Science, 22, 169--175, 2011

128. Lindsay-Scott, A., Wood, IG, Dobson, D. P., Vocadlo, L., Brodholt J P, Knight, K., Tucker, M. G. and Taniguchi Thermoelastic properties and crystal structure of CaPtO3 post-perovskite from 0 to 9 GPa and from 2 to 973 K, J. of Applied Crystallography, 44, 999--1016, 2011

129. Li L., Weidner, D., Brodholt J P and Alfe, D. Propecting for water in the transition zone, P.E.P.I., 189, 117--120, 2011

130. Ono, S., Brodholt J P and Price, G. D. Elastic and thermal properties of platinum, Journal of Physics and Chemistry of Solids, 72, 169--175, 2011

131. Thomas, C., Wookey, J., Brodholt J P, and Fieseler, T. Anisotropy as a cause for polarity reversals in D'' reflections, EPSL, 307, 369--376, 2011

132. Tackley, P. J., Ammann, M., Brodholt J P, Dobson, D. P. and Vanlencia, D. Habitable planets: Interior dynamics and long-term evolution, Proc. IAU Synposium, 293, 339--349, 2012

133. Ammann, M., Dobson, D. P. and Brodholt J P, Diffusion of aluminium in MgO from first principles, Phys. Chem. Minerals, 39, 503--514, 2012

134. Cote, A. S., Vocadlo, L. and Brodholt J P, Ab initio simulations of iron-nicel alloys at Earth's core conditions, EPSL, 345, 126--130, 2012

135. Martorel, B., Brodholt J P, Wood, I. G.and Vocadlo, L The effect of nickel on the properties of iron at the conditions of the Earth's inner core, EPSL, 365, 143--151, 2013

136. Tackley, P. J., Ammann, M., Brodholt J P, Dobson, D. P. and Valencia, D. Mantle dynamics in Super-Earths: Post-perovskite rheology and self-regulation of viscosity, Icarus, 225, 50--61, 2013

137. Hernandez, E., Alfe, D. and Brodholt J P, The incorporation of water into lower-mantle perovskites: a first-principles study, EPSL, 364, 37--43, 2013

138. Brodholt J P, Water may be a damp squib (News and Views), Nature, 498, 181--182, 2013

139. Martorell, B., Vocadlo, L., Brodholt J P and Wood, I.G. Strong Pre-melting Effect in the Elastic Properties of hcp-Fe Under Inner-Core Conditions Science, 342, 466--468, 2013

140. Zhang, Z., Stixrude, L. and Brodholt J P, Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the Earth, EPSL, 379, 1--12, 2013

141. Ammann, M., Walker, A., Stackhouse, S., Wookey, S. Forte, A. M., Brodholt, J. P. and Dobson, D. P. Variation of thermal conductivity and heat flux at the Earth's core mantle boundary, EPSL, 390, 175--185, 2014

142. Badro, J., Cote, A. S. and Brodholt, J. P. A seismologically consistent compositional model of Earth's core, P.N.A.S., 111, 7542-7545, 2014

143. Hernandez, E., Brodholt, J. P. and Alfe, D. A. , Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations PEPI, 240, 1--24, 2015

144. Muir, J. and Brodholt, J. P. Elastic properties of ferrous iron bearing MgSiO3 and their relevance to ULVZs GJI, in press, 2015

145. Wang, K., Brodholt, J. P. and Lu, X. Helium diffusion in olivine from first-principles calculations GCA, in press, 2015

146. Muir, J. and Brodholt, J. P. Elastic properties of ferro-periclase and its relevance to ULVZs EPSL, in press, 2015

147. Martorell, B., Vocadlo, L., Brodholt J P and Wood, I.G. The elastic properties and stability of fcc-Fe and fcc-FeNi alloys at inner-core conditions, GJI, in press, 2015