J. Brodholt

发表

Grain-boundary enrichment of iron on magnesium silicate perovskite

C. Holzapfel, D. Dobson, Maria Alfredson, 2007 .

Relationship of deep seismicity to the thermal structure of subducted lithosphere

J. Brodholt, G. Helffrich, 1991, Nature.

Self diffusion of argon in flexible, single wall, carbon nanotubes

John P. Brodholt, Stephen C. Parker, David J. Cooke, 2005 .

Electronic structure of the antiferromagnetic B1-structured FeO

S. C. Parker, M. Alfredsson, G. D. Price, 2004 .

Ab initio simulation of the ice II structure

A. Fortes, L. Vočadlo, I. Wood, 2003 .

The ab initio simulation of the Earth's core

M. Gillan, G. D. Price, D. Alfé, 2002, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

Earth science: Water may be a damp squib

J. Brodholt, 2013, Nature.

Mantle dynamics in super-Earths: Post-perovskite rheology and self-regulation of viscosity

P. Tackley, D. Valencia, D. Dobson, 2012, 1204.3539.

Habitable Planets: Interior Dynamics and Long-Term Evolution

P. Tackley, D. Valencia, D. Dobson, 2012, Proceedings of the International Astronomical Union.

The Electrical Conductivity and Thermal Profile of the Earth ' mid-Mantle

P. Dobson, David, J. Brodholt, 2007 .

The electrical conductivity and thermal profile of the Earth's mid‐mantle

D. Dobson, J. Brodholt, 2000 .

Earth science: Core values

F. Nimmo, J. Brodholt, 2002, Nature.

Comparative study of quasiharmonic lattice dynamics, molecular dynamics and Debye model applied to MgSiO3 perovskite.

G. D. Price, A. Oganov, J. Brodholt, 2000 .

Equation of state of hexagonal closed packed iron under Earth's core conditions from quantum Monte Carlo calculations

D. Alfé, J. Brodholt, E. Sola, 2009 .

Phase relations and equation-of-state of aluminous Mg-silicate perovskite and implications for Earth's lower mantle

T. Yoshino, Y. Ohishi, M. Walter, 2004 .

First-principles simulation of high-pressure polymorphs in MgAl2O4

G. D. Price, S. Ono, J. Brodholt, 2008 .

The long-term stability of a possible aqueous ammonium sulfate ocean inside Titan

P. Grindrod, D. Feltham, F. Nimmo, 2008 .

Anisotropic diffusion creep in postperovskite provides a new model for deformation at the core−mantle boundary

L. Vočadlo, D. Dobson, J. Wheeler, 2019, Proceedings of the National Academy of Sciences of the United States of America.

Elasticity of (Mg, Fe)(Si, Al)O 3 -perovskite at high pressure

M. Alfredsson, G. D. Price, Li Li, 2005 .

The incorporation of water into lower-mantle perovskites: A first-principles study

D. Alfé, E. Hernández, J. Brodholt, 2013 .

The stability of bcc-Fe at high pressures and temperatures with respect to tetragonal strain

M. Gillan, G. D. Price, D. Alfé, 2008 .

A computer simulation approach to the high pressure thermoelasticity of MgSiO3 perovskite

G. D. Price, R. Howarth, Atul Patel, 1996 .

Molecular dynamics simulations of aqueous NaCl solutions at high pressures and temperatures

J. Brodholt, 1998 .

Dynamical properties of liquid water

U. Balucani, J. Brodholt, R. Vallauri, 1996 .

Parameterizing a polarizable intermolecular potential for water

M. Sampoli, J. Brodholt, R. Vallauri, 1995 .

MOLECULAR-DYNAMICS STUDY OF THE DIELECTRIC-CONSTANT OF WATER UNDER HIGH-PRESSURE AND TEMPERATURE CONDITIONS

B. Wood, E. Wasserman, J. Brodholt, 1994 .

Possible thermal and chemical stabilization of body-centred-cubic iron in the Earth's core

Lidunka Vočadlo, Dario Alfè, M. J. Gillan, 2003, Nature.

lattice dynamics calculations on the combined effect of temperature and ilicon on the stability of different iron phases in the Earth ’ s inner core lexander

D. Alfé, L. Vočadlo, D. Dobson, 2009 .

The effect of silicon impurities on the phase diagram of iron and possible implications for the Earth's core structure

L. Vočadlo, J. Brodholt, A. Côté, 2008 .

Light elements in the core: Effects of impurities on the phase diagram of iron

L. Vočadlo, J. Brodholt, A. Côté, 2008 .

Rheological control of Wadati-Benioff zone seismicity

S. Stein, J. Brodholt, 1988 .

Acoustic velocities of calcium perovskite 1 CALCIUM SILICATE PEROVSKITE ’ S SEISMIC VELOCITIES CAN EXPLAIN LLVPS IN EARTH ’ S 1 LOWER MANTLE 2

W. Crichton, D. Dobson, I. Wood, 2019 .

Seismic velocities of CaSiO3 perovskite can explain LLSVPs in Earth’s lower mantle

W. Crichton, D. Dobson, I. Wood, 2019, Nature.

THE USE OF A POINT POLARIZABLE DIPOLE IN INTERMOLECULAR POTENTIALS FOR WATER

M. Alfredsson, J. Brodholt, R. Vallauri, 1998 .

Incorporation of tetrahedral ferric iron into hydrous ringwoodite

R. Piltz, W. Crichton, D. Dobson, 2021, American Mineralogist.

Structural , vibrational and thermodynamic properties of 1 Mg 2 SiO 4 and MgSiO 3 minerals from first-principles 2 simulations

D. Alfé, E. Hernández, J. Brodholt, 2014 .

Ab Initio Molecular Dynamic Simulation on the Elasticity of Mg 3 Al 2 Si 3 O 12 Pyrope

G. D. Price, D. Alfé, Li Li, 2011 .

Elasticity of CaSiO3 perovskite at high pressure and high temperature

G. D. Price, D. Alfé, Li Li, 2006 .

Elasticity of CaSiO 3 perovskite at high pressure and high temperature

G. D. Price, D. Weidner, R. Wentzcovitch, 2006 .

Phase stability of CaSiO 3 perovskite at high pressure and temperature : Insights from ab initio molecular dynamics

G. D. Price, D. Alfé, Li Li, 2006 .

Phase stability of CaSiO3 perovskite at high pressure

R. Wentzcovitch, J. Brodholt, D. Price, 2004 .

Ab initio simulation of ammonia monohydrate (NH3⋅H2O) and ammonium hydroxide (NH4OH)

A. Fortes, L. Vočadlo, I. Wood, 2001 .

Chemical versus thermal heterogeneity in the lower mantle: The most likely role of anelasticity

J. Trampert, J. Brodholt, G. Helffrich, 2007 .

Crystal morphology and surface structures of orthorhombic MgSiO3 in the presence of divalent impurity ions

S. C. Parker, M. Alfredsson, G. D. Price, 2005 .

Chemical reservoirs and convection in the Earth's mantle: Introduction

B. Wood, J. Brodholt, J. Davies, 2002 .

Prospecting for water in the transition zone: d ln( Vs)/d ln( Vp)

D. Alfé, Li Li, D. Weidner, 2011 .

The elastic constants of MgSiO3 perovskite at pressures and temperatures of the Earth's mantle

G. D. Price, A. Oganov, J. Brodholt, 2001, Nature.

The structure, ordering and equation of state of ammonia dihydrate (nh3 · 2h2o)

A. Fortes, L. Vočadlo, I. Wood, 2003 .

The effect of cation-ordering on the elastic properties of majorite: An ab initio study

G. D. Price, Li Li, D. Weidner, 2007 .

Electronic spin state of ferric iron in Al‐bearing perovskite in the lower mantle

M. Alfredsson, Li Li, D. Weidner, 2005 .

ElasT: A toolkit for thermoelastic calculations

Yunguo Li, L. Vočadlo, J. Brodholt, 2022, Comput. Phys. Commun..

Experimental verification of the Stokes-Einstein relation in liquid Fe—FeS at 5 GPa

W. Crichton, L. Vočadlo, D. Dobson, 2001 .

Analysis of the velocity autocorrelation function of water

U. Balucani, J. Brodholt, R. Vallauri, 1996 .

GLOBAL SYSTEMATICS OF UNAVERAGED MID-OCEAN RIDGE BASALT COMPOSITIONS - COMMENT

R. Batiza, J. Brodholt, 1989 .

A test of alternative Caribbean Plate relative motion models

S. Stein, D. Wiens, C. Demets, 1988 .

Subducted banded iron formations as a source of ultralow-velocity zones at the core–mantle boundary

D. Dobson, J. Brodholt, 2005, Nature.

Mantle dynamics in super-Earths: Post-perovskite rheology and self-regulation of viscosity

P. Tackley, D. Valencia, D. Dobson, 2012, 1204.3539.

Carbon–fluid equilibria and the oxidation state of the upper mantle

B. Wood, J. Blundy, J. Brodholt, 1991, Nature.

Quantum Monte Carlo calculations of the structural properties and the B1-B2 phase transition of MgO

M. Alfredsson, R. Needs, D. Alfé, 2005, cond-mat/0502510.

A high-resolution neutron powder diffraction study of ammonia dihydrate (ND3⋅2D2O) phase I

M. Alfredsson, K. Knight, A. Fortes, 2003 .

The effect of ferromagnetism on the equation of state of Fe3C studied by first-principles calculations

W. G. Marshall, K. Knight, G. D. Price, 2002 .

Dopant control over the crystal morphology of ceramic materials

S. C. Parker, M. Alfredsson, F. Corà, 2007 .

Incorporation of Fe3+ into forsterite and wadsleyite

N. Richmond, J. Brodholt, 2000 .

Calculated role of aluminum in the incorporation of ferric iron into magnesium silicate perovskite

N. Richmond, J. Brodholt, 1998 .

A High-Temperature Electrical Conduction Mechanism in the Lower Mantle Phase (Mg,Fe)1−xO

N. Richmond, D. Dobson, J. Brodholt, 1997, Science.

Post-Perovskite: The Last Mantle Phase Transition

T. Lay, D. Yuen, K. Hirose, 2007 .

Deformation of olivine at 5GPa and 350-900 ?C

J. Mecklenburgh, E. Oliver, D. Dobson, 2009 .

High-pressure phase transformations of FeS: Novel phases at conditions of planetary cores

G. D. Price, A. Oganov, C. W. Glass, 2008 .

A seismologically consistent compositional model of Earth’s core

J. Brodholt, J. Badro, A. Côté, 2014, Proceedings of the National Academy of Sciences.

Composition of the low seismic velocity E′ layer at the top of Earth's core

J. Brodholt, J. Badro, 2017 .

Core formation and core composition from coupled geochemical and geophysical constraints

F. Ryerson, J. Brodholt, J. Badro, 2015, Proceedings of the National Academy of Sciences.

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

L. Vočadlo, I. Wood, J. Brodholt, 2013 .

The Earth’s core as a reservoir of water

Yunguo Li, L. Vočadlo, T. Sun, 2020, Nature Geoscience.

Arsenic incorporation into FeS2 pyrite and its influence on dissolution: A DFT study

M. Alfredsson, C. Catlow, J. Brodholt, 2007 .

Ab initio theory of phase transitions and thermoelasticity of minerals

G. D. Price, A. Oganov, J. Brodholt, 2002 .

Molecular dynamics of water at high temperatures and pressures

B. Wood, J. Brodholt, 1990 .

Structural, vibrational and thermodynamic properties of Mg2SiO4 and MgSiO3 minerals from first-principles simulations

D. Alfé, E. Hernández, J. Brodholt, 2015 .

Ab initio molecular dynamic simulation on the elasticity of Mg3Al2Si3O12 pyrope

G. D. Price, D. Alfé, Li Li, 2011 .

Theoretical investigation of metastable Al2SiO5 polymorphs.

A. Oganov, J. Brodholt, G. D. Price, 2001, Acta crystallographica. Section A, Foundations of crystallography.

High-pressure phases in the Al2SiO5 system and the problem of aluminous phase in the Earth's lower mantle: ab initio calculations

A. Oganov, J. Brodholt, 2000 .

Sulfur isotopic signature of Earth established by planetesimal volatile evaporation

M. Walter, Shichun Huang, J. Brodholt, 2021, Nature Geoscience.

Elasticity of hydrous ringwoodite at mantle conditions: Implication for water distribution in the lowermost mantle transition zone

J. Brodholt, Zhongqing Wu, Wenzhong Wang, 2021, Earth and Planetary Science Letters.

Electronic spin transitions in iron-bearing MgSiO3 perovskite

G. D. Price, J. Brodholt, S. Stackhouse, 2007 .

Pressure-induced changes in the compression mechanism of aluminous perovskite in the Earth's mantle

J. Brodholt, 2000, Nature.

Molecular Dynamics simulation of aqueous ZnC12 solutions

J. Harding, D. Harris, J. Brodholt, 2001 .

Zinc Complexation in Hydrothermal Chloride Brines: Results from ab Initio Molecular Dynamics Calculations

D. Sherman, D. Harris, J. Brodholt, 2003 .

Monte Carlo simulation of H2OCO2 mixtures to 1073.15 K and 30 kbar

B. Wood, C. Destrigneville, J. Brodholt, 1996 .

Measurements of the PVT properties of water to 25 kbars and 1600°C from synthetic fluid inclusions in corundum

B. Wood, J. Brodholt, 1994 .

Electronic structure study of the high-pressure vibrational spectrum of FeS2 pyrite.

M. Alfredsson, G. D. Price, C. Catlow, 2005, The journal of physical chemistry. B.

Equation of state for CO and CO2 fluids and their application on decarbonation reactions at high pressure and temperature

Yunguo Li, L. Vočadlo, J. Brodholt, 2021, Chemical Geology.

Stability and Reactions of CaCO3 Polymorphs in the Earth's Deep Mantle

Yigang Zhang, J. Brodholt, Xi Liu, 2018, Journal of Geophysical Research: Solid Earth.

Simulations of the structure and thermodynamic properties of water at high pressures and temperatures

B. Wood, J. Brodholt, 1993 .

Thermal expansion and crystal structure of cementite, Fe3C, between 4 and 600 K determined by time-of-flight neutron powder diffraction

David P. Dobson, Lidunka Vočadlo, William G. Marshall, 2004 .

Electronic spin transitions and the seismic properties of ferrous iron‐bearing MgSiO3 post‐perovskite

D. Dobson, J. Brodholt, S. Stackhouse, 2006 .

Hydrogen bonding in solid ammonia from ab initio calculations

A. Fortes, L. Vočadlo, I. Wood, 2003 .

First-principles constraints on diffusion in lower-mantle minerals and a weak D′′ layer

J. Wookey, D. Dobson, J. Brodholt, 2010, Nature.

Water distribution in the lower mantle: Implications for hydrolytic weakening

J. Brodholt, J. Muir, 2018 .

Efficacy of the post-perovskite phase as an explanation for lowermost-mantle seismic properties

G. D. Price, J. Wookey, J. Brodholt, 2005, Nature.

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

G. Morard, D. Antonangeli, M. Mezouar, 2020, Journal of Geophysical Research: Solid Earth.

Melting properties from ab initio free energy calculations: Iron at the Earth's inner-core boundary

Yunguo Li, L. Vočadlo, J. Brodholt, 2018, Physical Review B.

Variation of thermal conductivity and heat flux at the Earth's core mantle boundary

J. Wookey, D. Dobson, J. Brodholt, 2014 .

Modeling the melting of multicomponent systems: the case of MgSiO3 perovskite under lower mantle conditions

J. Brodholt, C. D. Paola, C. Paola, 2016 .

Analysis of the hydrogen-bonded structure of water from ambient to supercritical conditions

John P. Brodholt, Alan K. Soper, Fabio Bruni, 1998 .

In situ measurement of viscosity of liquids in the Fe-FeS system at high pressures and temperatures

Mark L. Rivers, Lidunka Vočadlo, Adrian P. Jones, 2000 .

Ab initio calculations on point defects in forsterite (Mg2SiO4) and implications for diffusion and creep

J. Brodholt, 1997 .

Ferrous iron diffusion in ferro-periclase across the spin transition

D. Dobson, J. Brodholt, M. Ammann, 2011 .

A convenient method for measuring ferric iron in magnesiowu¨ stite (MgO-Fe1-xO)

Q. Pankhurst, D. Dobson, J. Brodholt, 1998 .

Kelyphite textures experimentally reproduced through garnet breakdown in the presence of a melt phase

D. Dobson, A. Thomson, J. Brodholt, 2022, Journal of Petrology.

Ab initio free energy calculations on the polymorphs of iron at core conditions

M. Gillan, G. D. Price, D. Alfé, 2000 .

The elastic properties of hcp-Fe1 − xSix at Earth's inner-core conditions

L. Vočadlo, I. Wood, J. Brodholt, 2016 .

Thermoelasticity of Fe7C3 under inner core conditions

L. Vočadlo, I. Wood, J. Brodholt, 2016 .

The influence of potassium on core and geodynamo evolution

Geoffrey D. Price, John P. Brodholt, David Gubbins, 2003 .

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

D. Alfé, L. Vočadlo, D. Dobson, 2010 .

The elastic properties of hcp-Fe alloys under the conditions of the Earth's inner core

Yunguo Li, L. Vočadlo, J. Brodholt, 2018, Earth and Planetary Science Letters.

The elastic properties and stability of fcc-Fe and fcc-FeNi alloys at inner-core conditions

L. Vočadlo, I. Wood, J. Brodholt, 2015 .

Strong Premelting Effect in the Elastic Properties of hcp-Fe Under Inner-Core Conditions

L. Vočadlo, I. Wood, J. Brodholt, 2013, Science.

Strong pre-melting effect in the elastic properties of hcp-Fe under

I. Wood, J. Brodholt, B. Martorell, 2013 .

Strong shear softening induced by superionic hydrogen in Earth's inner core

Yunguo Li, M. Walter, L. Vočadlo, 2021, Earth and Planetary Science Letters.

Ab Initio Molecular Dynamics Investigation of Molten Fe–Si–O in Earth's Core

Yunguo Li, Dongyang Huang, J. Brodholt, 2019, Geophysical Research Letters.

Primitive noble gases sampled from ocean island basalts cannot be from the Earth’s core

Yunguo Li, L. Vočadlo, C. Ballentine, 2022, Nature Communications.

Elastic properties of MgSiO3-perovskite under lower mantle conditions and the composition of the deep Earth

L. Stixrude, J. Brodholt, Zhigang Zhang, 2013 .

Diffusion of noble gases in subduction zone hydrous minerals

Xiancai Lu, J. Brodholt, Kai Wang, 2020, Geochimica et Cosmochimica Acta.

Collaborative grid infrastructure for molecular simulations: The eMinerals minigrid as a prototype integrated compute and data grid

M. Calleja, R. J. Allan, A. Thandavan, 2005 .

Ab initio molecular dynamics simulations for thermal equation of state of B2-type NaCl

M. Alfredsson, G. D. Price, S. Ono, 2008 .

Elastic, thermal and structural properties of platinum

G. D. Price, S. Ono, J. Brodholt, 2011 .

Ferric iron in bridgmanite and implications for ULVZs

J. Brodholt, J. Muir, 2020 .

Structural, vibrational and thermodynamic properties of MgSiO and MgSiO minerals from first-principles simulations

D. Alfé, E. Hernández, J. Brodholt, 2015 .

Structural and magnetic phase transitions in simple oxides using hybrid functionals

Geoffrey D. Price, John P. Brodholt, Maria Alfredsson, 2005 .

Carbon Partitioning Between the Earth's Inner and Outer Core

Yunguo Li, D. Alfé, L. Vočadlo, 2019, Journal of Geophysical Research: Solid Earth.

CaSiO3 perovskite at lower mantle pressures

R. Wentzcovitch, J. Brodholt, R. Caracas, 2005 .

Equation of state and stability of CaSiO3 under pressure

Geoffrey D. Price, John P. Brodholt, Renata M. Wentzcovitch, 2005 .

The phase diagrams of KCaF3 and NaMgF3 by ab initio simulations

L. Vočadlo, D. Dobson, I. Wood, 2017, Physics and Chemistry of Minerals.

Structural evolution in a pyrolitic magma ocean under mantle conditions

M. Murakami, S. Petitgirard, C. McCammon, 2022, Earth and Planetary Science Letters.

The structure of iron under the conditions of the Earth's inner core

M. Gillan, G. D. Price, D. Alfé, 1999 .

Elasticity of Mg2SiO4 ringwoodite at mantle conditions

G. D. Price, D. Alfé, Li Li, 2006 .

The effect of water on the post-spinel transition and evidence for extreme water contents at the bottom of the transition zone

J. Brodholt, Feiwu Zhang, J. Muir, 2021, Earth and Planetary Science Letters.

Elastic properties of ferropericlase at lower mantle conditions and its relevance to ULVZs

J. Brodholt, J. Muir, 2015 .

Elastic properties of ferrous bearing MgSiO3 and their relevance to ULVZs

J. Brodholt, J. Muir, 2015 .

Elastic properties of the post-perovskite phase of Fe2O3 and implications for ultra-low velocity zones

J. Brodholt, S. Stackhouse, 2008 .

Elastic anisotropy of FeSiO3 end‐members of the perovskite and post‐perovskite phases

J. Brodholt, S. Stackhouse, G. D. Price, 2006 .

Ab initio elasticity and thermal equation of state of MgSiO3 perovskite

G. D. Price, A. Oganov, J. Brodholt, 2001 .

An ab initio study of hydrogen in forsterite and a possible mechanism for hydrolytic weakening

K. Refson, J. Brodholt, 2000 .

The electrical conductivity of the lower mantle phase magnesiowustite at high temperatures and pressures

D. Dobson, J. Brodholt, 2000 .

Helium diffusion in olivine based on first principles calculations

Xiancai Lu, J. Brodholt, Kai Wang, 2015 .

Ferrous iron partitioning in the lower mantle

J. Brodholt, J. Muir, 2016 .

Thermoelastic properties and crystal structure of CaPtO3 post-perovskite from 0 to 9 GPa and from 2 to 973 K

K. Knight, T. Taniguchi, M. Tucker, 2011 .

High-pressure silica phase transitions: Implications for deep mantle dynamics and silica crystallization in the protocore

P. Das, R. Trønnes, C. Mohn, 2020 .

Computational mineral physics and the physical properties of perovskite

G. D. Price, A. Oganov, J. Brodholt, 2002, Philosophical Transactions of the Royal Society of London. Series A: Mathematical, Physical and Engineering Sciences.

The coupled effects of mantle mixing and a water-dependent viscosity on the surface ocean

N. Cagney, C. Lithgow‐Bertelloni, J. Brodholt, 2020, Earth and Planetary Science Letters.

Unsolved problems in the lowermost mantle

D. Yuen, K. Hirose, S. Karato, 2006 .

The Isothermal Equation of State of CaPtO3 Post-perovskite to 40 GPa

T. Taniguchi, M. Hanfland, W. Crichton, 2010 .

Weakening of CaIrO3 during the perovskite-post perovskite transformation. (Invited)

D. Weidner, D. Dobson, J. Brodholt, 2009 .

Weakening of calcium iridate during its transformation from perovskite to post-perovskite

Liping Wang, Li Li, D. Weidner, 2009 .

Ab initio simulations of iron–nickel alloys at Earth's core conditions

L. Vočadlo, J. Brodholt, A. Côté, 2012 .