Browse by UCL people
Group by: Type | Date
Number of items: 69.
2026
Yang, Hua;
Wan, Lei;
Li, Yunguo;
Vočadlo, Lidunka;
Brodholt, John;
(2026)
Molecular-Dynamics Study of the Crystal Structure of Iron Under the Earth's Inner Core Conditions.
Journal of Geophysical Research: Solid Earth
, 131
(1)
, Article e2025JB032139. 10.1029/2025JB032139.
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2025
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Dou, Peixue;
Brodholt, John;
Vočadlo, Lidunka;
Ni, Huaiwei;
Li, Yunguo;
(2025)
Ab Initio Evaluation of Point Defects in Bridgmanite Under Lower Mantle Conditions.
JGR Solid Earth
, 130
(5)
, Article e2025JB031147. 10.1029/2025jb031147.
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van Driel, Jac;
Vočadlo, Lidunka;
Brodholt, John;
(2025)
Thermodynamics of Fe-S-O-C-H liquids: Implications for the Martian core.
Earth and Planetary Science Letters
, 668
, Article 119540. 10.1016/j.epsl.2025.119540.
(In press).
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2024
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Fowler, Sarah J;
Sherman, David M;
Brodholt, John P;
Lord, Oliver T;
(2024)
Mineral–water reactions in Earth's mantle: Predictions from Born theory and ab initio molecular dynamics.
Geochimica et Cosmochimica Acta
, 372
pp. 111-123.
10.1016/j.gca.2024.03.012.
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Wang, W;
Walter, MJ;
Brodholt, JP;
Huang, S;
(2024)
Early planetesimal differentiation and late accretion shaped Earth's nitrogen budget.
Nature Communications
, 15
(1)
, Article 4169. 10.1038/s41467-024-48500-0.
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2023
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Chotalia, K;
Brodholt, J;
Lithgow-Bertelloni, C;
(2023)
Surface exposure constraints on the mantle water budget.
Geology
, 51
(9)
pp. 890-894.
10.1130/G51221.1.
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Wang, Wenzhong;
Walter, Michael J;
Brodholt, John P;
Huang, Shichun;
Petaev, Michail I;
(2023)
Chalcogen isotopes reveal limited volatile contribution from late veneer to Earth.
Science Advances
, 9
(49)
, Article eadh0670. 10.1126/sciadv.adh0670.
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2022
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Drewitt, JWE;
Walter, MJ;
Brodholt, JP;
Muir, JMR;
Lord, OT;
(2022)
Hydrous silicate melts and the deep mantle H2O cycle.
Earth and Planetary Science Letters
, 581
, Article 117408. 10.1016/j.epsl.2022.117408.
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Huang, D;
Brodholt, J;
Sossi, P;
Li, Y;
Murakami, M;
(2022)
Nitrogen Speciation in Silicate Melts at Mantle Conditions From Ab Initio Simulations.
Geophysical Research Letters
, 49
(7)
, Article e2021GL095546. 10.1029/2021gl095546.
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Huang, D;
Murakami, M;
Brodholt, J;
McCammon, C;
Petitgirard, S;
(2022)
Structural evolution in a pyrolitic magma ocean under mantle conditions.
Earth and Planetary Science Letters
, 584
, Article 117473. 10.1016/j.epsl.2022.117473.
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Li, Y;
Guo, X;
Vočadlo, L;
Brodholt, JP;
Ni, H;
(2022)
The effect of water on the outer core transport properties.
Physics of the Earth and Planetary Interiors
, 329-33
, Article 106907. 10.1016/j.pepi.2022.106907.
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Li, Y;
Vočadlo, L;
Ballentine, C;
Brodholt, JP;
(2022)
Primitive noble gases sampled from ocean island basalts cannot be from the Earth’s core.
Nature Communications
, 13
, Article 3770. 10.1038/s41467-022-31588-7.
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Li, Yunguo;
Vočadlo, Lidunka;
Brodholt, John P;
(2022)
ElasT: A toolkit for thermoelastic calculations.
Computer Physics Communications
, 273
, Article 108280. 10.1016/j.cpc.2021.108280.
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2021
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Ezad, I;
Einsle, J;
Dobson, D;
Hunt, S;
Thomson, A;
Brodholt, J;
(2021)
Improving grain size analysis using computer vision techniques and implications for grain growth kinetics.
American Mineralogist
, 107
(2)
pp. 262-273.
10.2138/am-2021-7797.
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Li, Y;
Vočadlo, L;
Edgington, A;
Brodholt, JP;
(2021)
Equation of state for CO and CO₂ fluids and its application on decarbonation reactions at high pressure and temperature.
Chemical Geology
, 559
, Article 119918. 10.1016/j.chemgeo.2020.119918.
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Muir, JMR;
Zhang, F;
Brodholt, JP;
(2021)
The effect of water on the post-spinel transition and evidence for extreme water contents at the bottom of the transition zone.
Earth and Planetary Science Letters
, 565
, Article ARTN 116. 10.1016/j.epsl.2021.116909.
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Thomson, A;
Piltz, R;
Crichton, W;
Cerantola, V;
Ezad, I;
Dobson, D;
Wood, I;
(2021)
Incorporation of tetrahedral ferric iron in hydrous ringwoodite.
American Mineralogist
, 106
(6)
pp. 900-908.
10.2138/am-2021-7539.
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Wang, W;
Li, C-H;
Brodholt, JP;
Huang, S;
Walter, MJ;
Li, M;
Wu, Z;
... Wang, S-J; + view all
(2021)
Sulfur isotopic signature of Earth established by planetesimal volatile evaporation.
Nature Geoscience
, 14
pp. 806-811.
10.1038/s41561-021-00838-6.
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Wang, W;
Li, Y;
Brodholt, JP;
Vočadlo, L;
Walter, MJ;
Wu, Z;
(2021)
Strong shear softening induced by superionic hydrogen in Earth's inner core.
Earth and Planetary Science Letters
, 568
, Article 117014. 10.1016/j.epsl.2021.117014.
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Wang, W;
Zhang, H;
Brodholt, JP;
Wu, Z;
(2021)
Elasticity of hydrous ringwoodite at mantle conditions: Implication for water distribution in the lowermost mantle transition zone.
Earth and Planetary Science Letters
, 554
, Article 116626. 10.1016/j.epsl.2020.116626.
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2020
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Chotalia, K;
Cagney, N;
Lithgow-Bertelloni, C;
Brodholt, J;
(2020)
The coupled effects of mantle mixing and a water-dependent viscosity on the surface ocean.
Earth and Planetary Science Letters
, 530
, Article 115881. 10.1016/j.epsl.2019.115881.
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Chotalia, Kiran Rashmikant;
(2020)
The effects of water content on mantle circulation, geochemical cycles and surface observables.
Doctoral thesis (Ph.D), UCL (University College London).
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Li, Y;
Vocadlo, L;
Sun, T;
Brodholt, J;
(2020)
The Earth’s core as a reservoir of water.
Nature Geoscience
, 13
pp. 453-458.
10.1038/s41561-020-0578-1.
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Pamato, MG;
Li, Y;
Antonangeli, D;
Miozzi, F;
Morard, G;
Wood, IG;
Vočadlo, L;
... Mezouar, M; + view all
(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)
, Article e2020JB020159. 10.1029/2020jb020159.
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Van Driel, J;
Schusteritsch, G;
Brodholt, J;
Dobson, D;
Pickard, C;
(2020)
The discontinuous effect of pressure on twin boundary strength in MgO.
Physics and Chemistry of Minerals
, 47
, Article 11. 10.1007/s00269-019-01079-1.
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Wang, K;
Lu, X;
Brodholt, JP;
(2020)
Diffusion of noble gases in subduction zone hydrous minerals.
Geochimica et Cosmochimica Acta
, 291
pp. 50-61.
10.1016/j.gca.2020.07.015.
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2019
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Dobson, D;
Lindsay-Scott, A;
Hunt, S;
Bailey, E;
Wood, I;
Brodholt, J;
Vocadlo, L;
(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
, 116
(52)
pp. 26389-26393.
10.1073/pnas.1914826116.
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Huang, D;
Badro, J;
Brodholt, J;
Li, Y;
(2019)
Ab initio molecular dynamics investigation of molten Fe‐Si‐O in Earth's core.
Geophysical Research Letters
, 46
(12)
pp. 6397-6405.
10.1029/2019GL082722.
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Li, Y;
Vočadlo, L;
Alfè, D;
Brodholt, J;
(2019)
Carbon partitioning between the Earth's inner and outer core.
Journal of Geophysical Research: Solid Earth
, 124
(12)
pp. 12812-12824.
10.1029/2019jb018789.
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Thomson, A;
Crichton, W;
Brodholt, J;
Wood, I;
Siersch, N;
Muir, J;
Dobson, D;
(2019)
Seismic velocities of CaSiO3 perovskite can explain LLSVPs in Earth’s lower mantle.
[Letter].
Nature
, 572
pp. 643-647.
10.1038/s41586-019-1483-x.
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2018
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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
, 274
pp. 218-221.
10.1016/j.pepi.2017.12.003.
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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
, 493
pp. 118-127.
10.1016/j.epsl.2018.04.013.
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Muir, JMR;
Brodholt, JP;
(2018)
Water distribution in the lower mantle: Implications for hydrolytic weakening.
Earth and Planetary Science Letters
, 484
pp. 363-369.
10.1016/j.epsl.2017.11.051.
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Sun, T;
Brodholt, JP;
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)
, Article 224301. 10.1103/PhysRevB.98.224301.
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Zhang, Z;
Mao, Z;
Liu, X;
Zhang, Y;
Brodholt, J;
(2018)
Stability and Reactions of CaCO3 Polymorphs in the Earth's Deep Mantle.
Journal of Geophysical Research. Solid Earth
, 123
(8)
pp. 6491-6500.
10.1029/2018JB015654.
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2017
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Brodholt, J;
Badro, J;
(2017)
Composition of the low seismic velocity E layer at the top of Earth's core.
Geophysical Research Letters
, 44
(16)
pp. 8303-8310.
10.1002/2017GL074261.
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Jakymiw, C;
Vočadlo, L;
Dobson, DP;
Bailey, E;
Thomson, AR;
Brodholt, JP;
Wood, IG;
(2017)
The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations.
Physics and Chemistry of Minerals
10.1007/s00269-017-0920-3.
(In press).
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2016
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Di Paola, C;
P. Brodholt, J;
(2016)
Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions.
Scientific Reports
, 6
, Article 29830. 10.1038/srep29830.
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Li, Y;
Vocadlo, L;
Brodholt, J;
Wood, I;
(2016)
Thermoelasticity of Fe7C3 under inner-core conditions.
Journal of Geophysical Research
, 121
(8)
pp. 5828-5837.
10.1002/2016JB013155.
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Martorell, B;
Wood, IG;
Brodholt, J;
Vocadlo, L;
(2016)
The elastic properties of hcp-Fe1-xSix at Earth’s inner-core conditions.
Earth and Planetary Science Letters
, 451
pp. 89-96.
10.1016/j.epsl.2016.07.018.
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Muir, JMR;
Brodholt, JP;
(2016)
Ferrous iron partitioning in the lower mantle.
Physics of the Earth and Planetary Interiors
, 257
(C)
pp. 12-17.
10.1016/j.pepi.2016.05.008.
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2015
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Hernández, ER;
Brodholt, J;
Alfè, D;
(2015)
Structural, vibrational and thermodynamic properties of MgSiO and MgSiO minerals from first-principles simulations.
Physics of the Earth and Planetary Interiors
, 240
(March )
1 - 24.
10.1016/j.pepi.2014.10.007.
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Muir, JMR;
Brodholt, JP;
(2015)
Elastic properties of ferropericlase at lower mantle conditions and its relevance to ULVZs.
Earth and Planetary Science Letters
, 417
pp. 40-48.
10.1016/j.epsl.2015.02.023.
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2013
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Martorell, B;
Vocadlo, L;
Brodholt, J;
Wood, IG;
(2013)
Strong Premelting Effect in the Elastic Properties of hcp-Fe Under Inner-Core Conditions.
Science
, 342
(6157)
466 - 468.
10.1126/science.1243651.
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2012
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Cote, AS;
Vocadlo, L;
Brodholt, JP;
(2012)
Ab initio simulations of iron-nickel alloys at Earth's core conditions.
Earth and Planetary Science Letters
, 345-34
126 - 130.
10.1016/j.epsl.2012.06.025.
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2008
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Cote, AS;
Vocadlo, L;
Brodholt, JP;
(2008)
Light elements in the core: Effects of impurities on the phase diagram of iron.
Geophysical Research Letters
, 35
(5)
, Article L05306. 10.1029/2007GL032788.
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Fortes, AD;
Brodholt, JP;
Vocadlo, L;
(2008)
Ab initio approaches to the physical properties of planetary ices.
Presented at: The Science of Solar System Ices (ScSSI): A Cross-Disciplinary Workshop 2008, Oxnard, California, US.
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2007
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Grindrod, PM;
Fortes, AD;
Nimmo, F;
Feltham, DL;
Brodholt, JP;
Vocadlo, L;
(2007)
The long-term stability of an aqueous ammonium sulfate ocean inside Titan.
In:
(pp. EPSC2007-A-00299/1-EPSC2007-A-00299/2).
Europlanet: Toulouse, France.
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2006
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Hirose, K;
Karato, S;
Cormier, VF;
Brodholt, JP;
Yuen, DA;
(2006)
Unsolved problems in the lowermost mantle.
Geophysical Research Letters
, 33
(12)
, Article L12S01. 10.1029/2006GL025691.
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Ostanin, S;
Alfe, D;
Dobson, D;
Vocadlo, L;
Brodholt, JP;
Price, GD;
(2006)
Ab initio study of the phase separation of argon in molten iron at high pressures.
Geophysical Research Letters
, 33
(6)
, Article L06303. 10.1029/2005GL024276.
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Stackhouse, S;
Brodholt, JP;
Dobson, DP;
Price, GD;
(2006)
Electronic spin transitions and the seismic properties of ferrous iron-bearing MgSiO3 post-perovskite.
Geophysical Research Letters
, 33
(12)
, Article L12S03. 10.1029/2005GL025589.
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Stackhouse, S;
Brodholt, JP;
Price, GD;
(2006)
Elastic anisotropy of FeSiO3 end-members of the perovskite and post-perovskite phases.
Geophysical Research Letters
, 33
(1)
, Article L01304. 10.1029/2005GL023887.
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2005
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Calleja, M.;
Bruin, R.;
Tucker, M.G.;
Dover, .M.T.;
Tyer, R.;
Blanshard, L.;
Kleese van Dam, K.;
... Alexandrov, V.N.; + view all
(2005)
Collaborative grid infrastructure for molecular simulations: the eMinerals minigrid as a prototype integrated compute and data grid.
Molecular Simulation
, 31
(5)
pp. 303-313.
10.1080/08927020500067195.
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Caracas, R;
Wentzcovitch, R;
Price, GD;
Brodholt, J;
(2005)
CaSiO3 perovskite at lower mantle pressures.
Geophysical Research Letters
, 32
(6)
, Article L06306. 10.1029/2004GL022144.
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Fortes, AD;
Wood, IG;
Vocadlo, L;
Brodholt, JP;
Alfredsson, M;
Knight, KS;
Fernandez-Alonso, F;
(2005)
Investigating planetary ices with neutrons.
In:
European Geosciences Union 2nd General Assembly.
(pp. 01897 - ?).
Copernicus GmbH: Göttingen, Germany.
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Li, L;
Brodholt, JP;
Stackhouse, S;
Weidner, DJ;
Alfredsson, M;
Price, GD;
(2005)
Electronic spin state of ferric iron in Al-bearing perovskite in the lower mantle.
Geophysical Research Letters
, 32
(17)
, Article L17307. 10.1029/2005GL023045.
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Stackhouse, S;
Brodholt, JP;
Price, GD;
(2005)
High temperature elastic anisotropy of the perovskite and post-perovskite polymorphs of Al2O3.
Geophysical Research Letters
, 32
(13)
, Article L13305. 10.1029/2005GL023163.
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2004
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Calleja, M;
Blanshard, L;
Bruin, R;
Chapman, C;
Thandavan, A;
Tyer, R;
Wilson, P;
... Kleese van Dam, K; + view all
(2004)
Grid tool integration within the eMinerals Project.
In:
Proceedings of the 2004 UK E-Science All Hands Meeting, Nottingham, UK.
(pp. 812-817).
UK Engineering and Physical Science Research Council
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Chapman, C;
Wilson, P;
Tannenbaum, T;
Farrellee, M;
Livny, M;
Brodholt, J;
Emmerich, W;
(2004)
Condor services for the Global Grid:interoperability between Condor and OGSA.
In:
Proceedings of the 2004 UK E-Science All Hands Meeting, Nottingham, UK.
(pp. 870-877).
UK Engineering and Physical Science Research Council
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Fortes, AD;
Wood, IG;
Alfredsson, M;
Vocadlo, L;
Brodholt, JP;
(2004)
The thermal expansivity of ice II.
(ISIS Experimental Reports
RB14058
).
CCLRC: Didcot, UK.
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Fortes, AD;
Wood, IG;
Knight, KS;
Brodholt, JP;
Alfredsson, M;
Vocadlo, L;
(2004)
Neutron diffraction studies of planetary ices.
In:
Lunar and Planetary Institute: Houston, US.
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Fortes, AD;
Wood, IG;
Knight, KS;
Marshall, WG;
Brodholt, JP;
Alfredsson, M;
Vocadlo, L;
(2004)
New high-pressure phases of ammonia dihydrate.
In:
Lunar and Planetary Institute: Houston, US.
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Wilson, P;
Emmerich, W;
Brodholt, J;
(2004)
Leveraging HTC for UK eScience with very large Condor pools: demand for transforming untapped power into results.
In:
Proceedings of the 2004 UK E-Science All Hands Meeting, Nottingham, UK.
(pp. 308-315).
UK Engineering and Physical Science Research Council
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2003
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Fortes, AD;
Wood, IG;
Marshall, WG;
Alfredsson, M;
Grindrod, PM;
Brodholt, JP;
Francis, DJ;
+ view all
(2003)
The structure, equation of state, and phase transitions of ammonia dihydrate polymorphs.
(ISIS Experimental Reports
RB13233
).
CCLRC: Didcot, UK.
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Fortes, AD;
Wood, IG;
Vocadlo, L;
Brodholt, JP;
Alfredsson, M;
(2003)
The structure and compressibility of ammonia dihydrate phases I and II.
(ISIS Experimental Reports
RB13234
).
CCLRC: Didcot, UK.
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2000
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Dobson, DP;
Brodholt, JP;
(2000)
The electrical conductivity and thermal profile of the Earth's mid-mantle.
Geophysical Research Letters
, 27
(15)
2325 - 2328.
10.1029/1999GL008409.
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1999
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Dobson, DP;
Brodholt, JP;
(1999)
The pressure medium as a solid-state oxygen buffer.
Geophysical Research Letters
, 26
(2)
259 - 262.
10.1029/1998GL900290.
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Vocadlo, L;
Brodholt, J;
Alfe, D;
Price, GD;
Gillan, MJ;
(1999)
The structure of iron under the conditions of the Earth's inner core.
Geophysical Research Letters
, 26
(9)
1231 - 1234.
10.1029/1999GL900214.
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1988
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Brodholt, J;
Stein, S;
(1988)
Rheological control of Wadati-Benioff zone seismicity.
Geophysical Research Letters
, 15
(10)
1081 - 1084.
10.1029/GL015i010p01081.
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