Professor John Harding
MA PhD FRCS FinstP
School of Chemical, Materials and Biological Engineering
School of Chemical, Materials and Biological Engineering
Professor of Materials Simulation
j.harding@sheffield.ac.uk
+44 114 222 5957
+44 114 222 5957
Sir Robert Hadfield Building
Full contact details
Professor John Harding
School of Chemical, Materials and Biological Engineering
Sir Robert Hadfield Building
Mappin Street
Sheffield
S1 3JD
School of Chemical, Materials and Biological Engineering
Sir Robert Hadfield Building
Mappin Street
Sheffield
S1 3JD
- Profile
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John Harding joined the Department in 2004 from the Department of Physics and Astronomy, University College London having previously worked at Harwell from 1978 to 1995.
- Research interests
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Real crystals stop somewhere and the boundaries, whether surfaces, grain boundaries or more complex interfaces often determine the behaviour of materials. This is particularly true for nanomaterials, where a significant fraction of the atoms are at a boundary. The way crystals grow, their shape and structure is determined by the local environment. I am a member of a consortium of Universities (Leeds, Sheffield, UCL, Warwick) that is investigating the mechanisms of crystallisation using both simulation and experiment.
The most spectacular example of controlling crystallisation is the ability of living systems to grow minerals in complex shapes and sometimes unusual phases. Often, biominerals are nanocomposites – the combination of organic scaffold and mineral produces a material with unusual properties – eg. the hardness of tooth enamel. We work closely with experimental groups, using simulations to understand how biomaterials are formed and why they have the properties that they possess. This work was funded through an EPSRC programme grant "Hard-soft materials: from understanding to engineering" and involved collaborations both within Sheffield, nationally and internationally. Further details can be found here.
A current project is using techniques and ideas developed during that grant to investigate environmentally benign methods of extracting rare earths (which are often critical minerals). Further details can be found using the link to the project SoS_RARE.
The bulk properties of crystals, particularly transport properties, are often determined by point defects, either intrinsic, deliberately added or just happen to be there. Understanding the behaviour of defects, interfaces and how they control crystal properties needs simulation at the atomic scale (and often at longer scales as well). We use simulations to understand the properties of a variety of electroceramics, working with other members of the Ceramics and Composites Laboratory. A combination of atomistic and finite element methods is used to model experimental impedance data without the necessity of using over-simplified models of the grain boundary structure and equivalent circuits.
In all these projects, the group therefore uses a variety of methods: static lattice calculations, molecular dynamics, kinetic Monte Carlo, quantum (ab initio) methods, mesoscale (coarse-grained) and finite element simulations in conjunction with experiment to try and understand materials at all appropriate length and timescales.
Key projects
- Crystallisation in the real world: Delivering control through theory and experiment
- SoS RARE: Multidisciplinary research towards a secure and environmentally sustainable supply of critical rare earth elements (Nd and HREE)
- Modelling electroceramic materials, especially ferroelectrics and lithium battery cathode materials
- Publications
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Books
Journal articles
- Dynamic tilting in perovskites. Acta Crystallographica Section A Foundations and Advances, 79(2).
- The transformation of amorphous calcium carbonate to calcite and classical nucleation theory. Journal of Crystal Growth, 603.
- Analysis of brain and spinal MRI measures in a common domain to investigate directional neurodegeneration in motor neuron disease. Journal of Neurology.
- A General Method for Calculating Solid/Liquid Interfacial Free Energies from Atomistic Simulations: Application to CaSO 4 .xH 2 O. The Journal of Chemical Physics.
- A transferable force-field for alkali metal nitrates. Journal of Physics Communications, 6(5).
- Significance of atomic-scale defects in flexible surfaces on local solvent and ion behaviour. Faraday Discussions.
- Evaluation of correlated studies using liquid cell‐ and cryo‐transmission electron microscopy : hydration of calcium sulfate and the phase transformation pathways of bassanite to gypsum. Journal of Microscopy.
- Tuning the electrical conductivity of Rare Earth-doped BaTiO3 using Gd2O3 as an exemplar. Open Ceramics, 9, 100250-100250.
- The importance of the bacterial cell wall in uranium(vi) biosorption. Physical Chemistry Chemical Physics, 23(2), 1566-1576.
- Amino acid and oligopeptide effects on calcium carbonate solutions. Crystal Growth & Design, 20(5), 3077-3092. View this article in WRRO
- Simulation of calcium phosphate prenucleation clusters in aqueous solution : association beyond ion pairing. Crystal Growth & Design, 19(11), 6422-6430. View this article in WRRO
- Interaction of stable aggregates drives the precipitation of calcium phosphate in supersaturated solutions. CrystEngComm, 21(42), 6354-6364. View this article in WRRO
- The analysis of impedance spectra for core–shell microstructures : why a multiformalism approach is essential. Advanced Functional Materials, 29(38). View this article in WRRO
- Ion Association in Lanthanide Chloride Solutions. Chemistry – A European Journal, 25(37), 8725-8740. View this article in WRRO
- Electric field enhancement in ceramic capacitors due to interface amplitude roughness. Journal of the European Ceramic Society. View this article in WRRO
- Simulation of calcium phosphate species in aqueous solution: force field derivation. The Journal of Physical Chemistry B, 122(4), 1471-1483. View this article in WRRO
- The Water–Amorphous Calcium Carbonate Interface and Its Interactions with Amino Acids. Crystal Growth & Design, 17(11), 5811-5822. View this article in WRRO
- The role of extracellular DNA in uranium precipitation and biomineralisation.. Phys Chem Chem Phys, 18, 29101-29112. View this article in WRRO
- Protein sequences bound to mineral surfaces persist into deep time. eLife, 5. View this article in WRRO
- A new method for the generation of realistic atomistic models of siliceous MCM-41. Microporous and Mesoporous Materials, 228, 215-223. View this article in WRRO
- Tuning hardness in calcite by incorporation of amino acids. Nature Materials, 15, 903-910. View this article in WRRO
- Using simulation to understand the structure and properties of hydrated amorphous calcium carbonate. CrystEngComm, 18(1), 92-101. View this article in WRRO
- Adsorption of poly acrylic acid onto the surface of calcite: an experimental and simulation study. Physical Chemistry Chemical Physics, 17, 27357-27365. View this article in WRRO
- Simulation of Impedance Spectra for Core-Shell Grain Structures Using Finite Element Modeling. Journal of the American Ceramic Society, 98(6), 1925-1931. View this article in WRRO
- Order parameter and connectivity topology analysis of crystalline ceramics for nuclear waste immobilization. Journal of Physics: Condensed Matter, 26(48), 485011-485011. View this article in WRRO
- A-Site Strain and Displacement in Ba1–xCaxTiO3 and Ba1–xSrxTiO3 and the Consequences for the Curie Temperature. Chemistry of Materials, 26(21), 6104-6112. View this article in WRRO
- The Development of a Classical Force Field To Determine the Selectivity of an Aqueous Fe3+–EDA Complex for TcO4– and SO42–. Journal of Chemical Theory and Computation, 10(8), 3345-3353.
- Effects of cationic substitution on structural defects in layered cathode materials LiNiO
2 . Journal of Materials Chemistry A, 2(21), 7988-7996. View this article in WRRO
- Simulation of impedance spectra for a full three-dimensional ceramic microstructure using a finite element model. Journal of the American Ceramic Society, 97(3), 885-891. View this article in WRRO
- Oriented crystal growth on organic monolayers. CrystEngComm, 16(8), 1430-1438. View this article in WRRO
- Entropy of molecular binding at solvated mineral surfaces. Journal of Physical Chemistry C, 118(3), 1506-1514. View this article in WRRO
- Contact Resistance of Screen Printed Ag-Contacts to Si Emitters: Mathematical Modeling and Microstructural Characterization. Journal of The Electrochemical Society, 161(8), E3180-E3187.
- The interface of a-SiNx:H and Si: Linking the nano-scale structure to passivation quality. Solar Energy Materials and Solar Cells, 120(PART A), 311-316. View this article in WRRO
- Additions and corrections for Journal of Materials Chemistry C published in 2013. Journal of Materials Chemistry C, 1(48), 8222-8222.
- Modelling of the Contact Resistance of Screen Printed Ag-Contacts to Si Emitters. ECS Meeting Abstracts, MA2013-02(28), 2039-2039.
- A computational investigation of nickel (silicides) as potential contact layers for silicon photovoltaic cells. Journal of Physics Condensed Matter, 25(39).
- Energetics of donor-doping, metal vacancies, and oxygen-loss in A-site rare-earth-doped BaTiO
3 . Advanced Functional Materials, 23(31), 3925-3928.
- Phase stabilisation of hexagonal barium titanate doped with transition metals: A computational study. Journal of Solid State Chemistry, 200, 310-316.
- Characterization of a-SiN
x :H layer: Bulk properties, interface with Si and solar cell efficiency. Physica Status Solidi (A) Applications and Materials Science, 210(4), 658-668.
- Surface selectivity of calcite on self-assembled monolayers. Journal of Physical Chemistry C, 117(10), 5154-5163.
- The influence of a-site rare earth ion size in controlling the curie temperature of Ba
1-X REx Ti1-x/4 O3 . Advanced Functional Materials, 23(4), 491-495.
- The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3. JOURNAL OF MATERIALS CHEMISTRY C, 1(8), 1574-1582. View this article in WRRO
- The application of a new potential model to the rare-earth doping of SrTiO3 and CaTiO3 (vol 1, pg 1574, 2013). JOURNAL OF MATERIALS CHEMISTRY C, 1(48), 8222-8222.
- Atomistic simulation of doping effects on growth and charge transport in Si/Ag interfaces in high-performance solar cells. Physical Review B - Condensed Matter and Materials Physics, 86(24).
- Stoichiometrically graded SiN
x for improved surface passivation in high performance solar cells. Journal of Applied Physics, 112(9). View this article in WRRO
- First-principles study of intrinsic point defects in hexagonal barium titanate. JOURNAL OF APPLIED PHYSICS, 111(9).
- Protein binding on stepped calcite surfaces: simulations of ovocleidin-17 on calcite {31.16} and {31.8}.. Phys Chem Chem Phys, 14(20), 7287-7295. View this article in WRRO
- Nucleation and growth of biomaterials: The role of simulations for understanding, 295-311.
- Examination of the properties of the interface of a-SiN
x :H/Si in crystalline silicon solar cells and its effect on cell efficiency. Materials Research Society Symposium Proceedings, 1423, 1-6.
- Topological connectivity analysis of accumulated radiation damage from multiple molecular dynamics recoil cascades. Materials Research Society Symposium Proceedings, 1475, 577-582.
- Interface properties of a-SiN x :H/Si to improve surface passivation. Solar Energy Materials and Solar Cells.
- The thermodynamics of calcite nucleation at organic interfaces: Classical vs. non-classical pathways. Faraday Discussions, 159, 509-523. View this article in WRRO
- Novel potentials for modelling defect formation and oxygen vacancy migration in Gd
2 Ti2 O7 and Gd2 Zr2 O7 pyrochlores. Journal of Materials Chemistry, 22(11), 4675-4680.
- Nature of the hole states in Li-doped NiO. Physical Review B - Condensed Matter and Materials Physics, 85(11).
- Charge disproportionation and Jahn-Teller distortion in LiNiO2 and NaNiO2: A density functional theory study. PHYS REV B, 84(8). View this article in WRRO
- Simulations of Ovocleidin-17 Binding to Calcite Surfaces and Its Implications for Eggshell Formation. J PHYS CHEM C, 115(16), 8175-8183.
- An atomistic study into the defect chemistry of hexagonal barium titanate. J APPL PHYS, 109(8).
- Sampling the structure of calcium carbonate nanoparticles with metadynamics.. J Chem Phys, 134(4), 044703.
- Molecular dynamics studies of the bonding properties of amorphous silicon nitride coatings on crystalline silicon. JOURNAL OF APPLIED PHYSICS, 110(12). View this article in WRRO
- Structural and electronic properties of silver/silicon interfaces and implications for solar cell performance. Physical Review B - Condensed Matter and Materials Physics, 83(23). View this article in WRRO
- Energetics of Ce and Pu incorporation into zirconolite waste-forms. PHYS CHEM CHEM PHYS, 13(28), 13021-13025.
- A new potential model for barium titanate and its implications for rare-earth doping. J MATER CHEM, 21(13), 4861-4868.
- A demonstration of the inhomogeneity of the local dielectric response of proteins by molecular dynamics simulations. J CHEM PHYS, 132(23).
- Structural control of crystal nuclei by an eggshell protein.. Angew Chem Int Ed Engl, 49(30), 5135-5137.
- EXAFS and Raman scattering studies of y and Zr doped nano-crystalline tin oxide. Journal of Physics: Conference Series, 249.
- Metadynamics simulations of calcite crystallization on self-assembled monolayers. J CHEM PHYS, 131(9).
- Models for the nucleation and growth of calcium carbonate. ABSTR PAP AM CHEM S, 238.
- Controlling crystal growth using organic molecules, biomolecules, and arrays. ABSTR PAP AM CHEM S, 238.
- Mesoscopic modelling: materials at the appropriate scale. MATER SCI TECH-LOND, 25(4), 460-465.
- Interactions of Organic Molecules with Calcite and Magnesite Surfaces. J PHYS CHEM C, 113(9), 3666-3673.
- Ultrathin oxide films and heterojunctions: CaO layers on BaO and SrO. PHYS CHEM CHEM PHYS, 11(17), 3217-3225.
- Ultrathin oxide films: CaO layers on BaO and SrO. Materials Research Society Symposium Proceedings, 1148, 76-81.
- Biological Control on Calcite Crystallization by Polysaccharides. CRYST GROWTH DES, 8(11), 4066-4074.
- Computational techniques at the organic-inorganic interface in biomineralization.. Chem Rev, 108(11), 4823-4854.
- Physics of Nanomechanical Biosensing on Cantilever Arrays. ADV MATER, 20(20), 3848-+.
- Simulations of calcite crystallization on self-assembled monolayers.. Langmuir, 24(17), 9607-9615.
- A theoretical study of ultra-thin films with the wurtzite and zinc blende structures. Materials Research Society Symposium Proceedings, 1035, 122-127.
- New forcefields for modeling biomineralization processes. J PHYS CHEM C, 111(32), 11943-11951.
- Correlation of structural and electronic properties in a new low-dimensional form of mercury telluride. PHYS REV LETT, 96(21).
- Nucleation and growth on defect sites: experiment-theory comparison for Pd/MgO(001). J PHYS-CONDENS MAT, 18(16), S411-S427.
- Modelling of plasma particle interactions and coating growth for plasma spraying of hydroxyapatite. SURF COAT TECH, 200(12-13), 3757-3769.
- Graphitic nanofilms as precursors to wurtzite films: theory.. Phys Rev Lett, 96(6), 066102.
- Cohesion and polymorphism in solid rubidium chloride. J PHYS-CONDENS MAT, 18(2), 683-702.
- The challenge of biominerals to simulations. J MATER CHEM, 16(12), 1105-1112.
- The crystallisation of calcite clusters on self-assembled monolayers. SURF SCI, 595(1-3), 151-156.
- MgO addimer diffusion on MgO(100): A comparison of ab initio and empirical models. PHYS REV B, 72(11).
- Modeling the properties of self-assembled monolayers terminated by carboxylic acids. LANGMUIR, 21(9), 3850-3857.
- Effect of bicarbonate ions on the crystallization of calcite on self-assembled monolayers. J PHYS CHEM B, 109(12), 5713-5718.
- Growth of ZnO thin films - experiment and theory. J MATER CHEM, 15(1), 139-148.
- Growth of polar crystal surfaces on ionized organic substrates.. Langmuir, 20(18), 7637-7642.
- Simulation of organic monolayers as templates for the nucleation of calcite crystals.. Langmuir, 20(18), 7630-7636.
- Novel exchange mechanisms in the surface diffusion of oxides. Journal of Physics Condensed Matter, 16(13).
- How organic monolayers control the shape of growing minerals. Materials Research Society Symposium Proceedings, EXS(1), 257-259.
- Simulating surface diffusion and surface growth in ceramics. Dalton Transactions(19).
- New synthetic routes for quantum dots - Discussion. PHILOS T R SOC A, 361(1803), 310-310.
- Synthesis and self-assembly of colloidal nanoparticles - Discussion. PHILOS T R SOC A, 361(1803), 239-240.
- Shape control and applications of nanocrystals - Discussion. PHILOS T R SOC A, 361(1803), 256-257.
- Not too big, not too small: the appropriate scale.. Nat Mater, 2(2), 77-83.
- Philosophical Transactions: Mathematical, Physical and Engineering Sciences (Series A) - Introduction. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 361(1803), 225-227.
- Synthesis and self-assembly of colloidal nanoparticles. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 361(1803), 229-240.
- Selective nucleation and controlled growth: Quantum dots on metal, insulator and semiconductor surfaces. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 361(1803), 311-329.
- New synthetic routes for quantum dots. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 361(1803), 297-310.
- Short-circuit diffusion in ceramics. Interface Science, 11(1), 81-90.
- Control of inorganic morphologies by organic templates. Materials Research Society Symposium - Proceedings, 735, 87-92.
- Experiment and theory of diffusion in alumina. Journal of the American Ceramic Society, 86(4), 554-559.
- Shape control and applications of nanocrystals. Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences, 361(1803), 241-257.
- Atomistic simulation of the dissociative adsorption of water on calcite surfaces. Journal of Physical Chemistry B, 107(31), 7676-7682.
- Simulating oxide interfaces and heterointerfaces. Materials Research Society Symposium - Proceedings, 751, 7-18.
- Simulating Oxide Interfaces and Heterointerfaces. MRS Proceedings, 751.
- Atomistic simulation of the structure and reactivity of calcite surfaces. GEOCHIM COSMOCHIM AC, 66(15A), A396-A396.
- Control of inorganic morphologies by organic templates. MRS Proceedings, 735.
- Molecular dynamics simulations of the incorporation of Mg2+, Cd2+ and Sr2+ at calcite growth steps: Introduction of a SrCo
3 potential model. Molecular Simulation, 28(6-7), 573-589.
- Calcite and related materials: Growth and dissolution. Molecular Simulation, 28(6-7), 473-474.
- Modelling the interfaces between calcite crystals and Langmuir monolayers. Journal of Materials Chemistry, 12(12), 3419-3425.
- A theoretical study of lithium intercalation into V6O13 - a combined classical, quantum mechanical approach. PHYS CHEM CHEM PHYS, 3(18), 4052-4059.
- Ca-induced surface reconstructions on TiO2(110) studied by scanning tunneling microscopy, reflection high-energy electron diffraction and atomistic simulation. SURF SCI, 473(1-2), 151-157.
- The surface structure of CeO
2 (001) single crystals studied by elevated temperature STM. Surface Science, 477(1), 17-24.
- A physically transparent and transferable compressible ion model for oxides. Journal of Chemical Physics, 114(10), 4406-4414.
- Simulation of grain-boundary diffusion in ceramics by kinetic Monte Carlo. Physical Review B - Condensed Matter and Materials Physics, 63(9).
- Molecular dynamics simulation of aqueous ZnCl
2 solutions. Molecular Physics, 99(10), 825-833.
- Computer simulation of the reactive element effect in NiO grain boundaries. ACTA MATER, 48(12), 3039-3048.
- A computational study of the high voltage LixCoyMn4-yO8 cathode material. PHYS CHEM CHEM PHYS, 2(17), 3841-3846.
- Modelling of silver adhesion on MgO(100) surface with defects. Journal of Physics Condensed Matter, 12(1), 55-66.
- Calculated cell discharge curve for lithium batteries with a V
2 O5 cathode. Journal of Materials Chemistry, 10(2), 239-240.
- Atomistic simulation methodologies for modelling the nucleation, growth and structure of interfaces. Journal of Materials Chemistry, 10(6), 1315-1324.
- Nucleation and Growth of Supported Metal Clusters at Defect Sites on Mgo and NaCl (001) Surfaces: The Cases of Pd and Ag. MRS Proceedings, 570.
- Comparative theoretical study of the Ag–MgO (100) and (110) interfaces. Surface Science, 441(2-3), 373-383.
- Formation of highly ordered Ca-overlayers on TiO
2 (110) surfaces studied by scanning tunneling microscopy and atomistic simulation. Applied Surface Science, 142(1), 174-176.
- Ordered structures of calcium oxide on (formula presented) studied by stm and atomistic simulation. Physical Review B - Condensed Matter and Materials Physics, 59(15), 9842-9845.
- Computer simulation of general grain boundaries in rocksalt oxides. Physical Review B - Condensed Matter and Materials Physics, 60(4), 2740-2746.
- The simulation of general polar boundaries. Surface Science, 422(1-3), 87-94.
- Effect of impurities on vacancy migration at NiO grain boundaries. Radiation Effects and Defects in Solids, 151(1), 305-309.
- Simulations of surfaces and interfaces in MgO. Radiation Effects and Defects in Solids, 151(1), 299-304.
- Atomistic simulation of steps on the MgO(100) surface. Surface Science, 422(1-3).
- Lithium intercalation into vanadium pentoxide: A theoretical study. Chemistry of Materials, 11(8), 1990-1998.
- Molecular dynamics simulation of crystal dissolution from calcite steps. Physical Review B - Condensed Matter and Materials Physics, 60(19), 13792-13799.
- Modelling the production and performance analysis of plasma-sprayed ceramic thermal barrier coatings. ARCH COMPUT METHOD E, 5(2), 59-166.
- Vibrational pocket modes: Predictions by the embedded crystallite method and their experimental observation. Physical Review Letters, 81(17), 3687-3690.
- Computer simulation of interfaces: What do we need to know?. Acta Materialia, 46(7), 2255-2261.
- Predicting nucleation and growth processes: Atomistic modeling of metal atoms on ionic substrates. Physical Review B - Condensed Matter and Materials Physics, 57(11), 6715-6719.
- Empirical and ab initio local-density approximation studies of an MgO(100) twist grain boundary. Philosophical Magazine Letters, 77(6), 315-320.
- Simulation studies of oxide materials. Molecular Simulation, 20(1-2), 27-39.
- Mesoscopic modelling. Current Opinion in Solid State and Materials Science, 2(6), 728-732.
- Modelling oxygen vacancies at the Si(100)-SiO
2 interface. Philosophical Magazine A: Physics of Condensed Matter, Structure, Defects and Mechanical Properties, 75(5), 1435-1445.
- The thermal conductivity of defective crystals. Journal of Chemical Physics, 106(9), 3681-3687.
- Computer modelling of V2O5: Surface structures, crystal morphology and ethene sorption. J MATER CHEM, 6(4), 653-660.
- The shell model and interatomic potentials for ceramics. MRS BULL, 21(2), 29-35.
- Molecular dynamics simulations of compressible ions. Journal of Chemical Physics, 104(20), 8068-8081.
- A calculation of the structure and energy of the Nb/Al
2 O3 interface. Acta Materialia, 44(8), 3293-3298.
- Modeling the deposition process of thermal barrier coatings. Journal of Thermal Spray Technology, 4(1), 34-40.
- THE MEANING OF THE OXYGEN 2ND-ELECTRON AFFINITY AND OXIDE POTENTIAL MODELS. PHIL MAG LETT, 71(2), 113-121.
- A simulation of the NiO/Ag interface with point defects. Acta Metallurgica Et Materialia, 43(4), 1559-1568.
- The stability of defects in the ceramic interfaces, MgO MgO and CeO
2 Al2 O3 . Surface Science, 334(1-3), 170-178.
- THE POLARIZABILITIES AND DISPERSION COEFFICIENTS FOR IONS IN THE SOLID GROUP-IV OXIDES. J PHYS-CONDENS MAT, 6(48), 10593-10606.
- SMALL-POLARON HOPPING IN MOTT-INSULATING UO2. J PHYS-CONDENS MAT, 6(25), 4685-4698.
- CALCULATED DEFECT FORMATION ENERGIES AS A FUNCTION OF DISTANCE FROM THE BAO/MGO INTERFACE COMPARED WITH IMAGE THEORY PREDICTIONS. PHILOS MAG A, 69(4), 787-792.
- A STUDY OF THIN-FILM YBA2CU3O6.5/MGO INTERFACES USING A NEAR COINCIDENCE SITE LATTICE THEORY WITH ATOMISTIC SIMULATION. MOL SIMULAT, 12(2), 127-139.
- INTERIONIC POTENTIALS FOR OXIDES - THEORY AND APPLICATIONS. RADIAT EFF DEFECT S, 129(1-2), 77-80.
- The energies of point defects near metal/oxide interfaces. Journal of Applied Physics, 76(5), 2791-2798.
- Accommodation of the misfit strain energy in the BaO(100)/MgO(100) heteroepitaxial ceramic interface using computer simulation techniques. Journal of Materials Chemistry, 4(12), 1883-1887.
- The cohesion of thorium dioxide. Journal of Physics: Condensed Matter, 6(32), 6485-6496.
- Interface stability and the growth of optical quality perovskites on MgO. Physical Review Letters, 72(17), 2741-2744.
- Effect of defects on the stability of heteroepitaxial ceramic interfaces studied by computer simulation. Physical Review B, 50(19), 14498-14505.
- COMPUTER-SIMULATION OF THIN-FILM HETEROEPITAXIAL CERAMIC INTERFACES USING A NEAR-COINCIDENCE-SITE LATTICE THEORY. PHILOS MAG A, 68(3), 565-573.
- ATOMISTIC MODELING OF METAL-OXIDE INTERFACES WITH IMAGE INTERACTIONS. PHILOS MAG A, 67(4), 865-882.
- The effect of alloying elements on Zircaloy corrosion. Journal of Nuclear Materials, 202(3), 216-221.
- SIMULATION OF GROWTH-PROCESSES. PHILOS T ROY SOC A, 341(1661), 283-291.
- Thermal Stress Field in Plasma-Sprayed Ceramic Coatings. Journal of Energy Resources Technology, 114(2), 105-109.
- Atomistic modelling of the metal/oxide interface with image interactions. Acta Metallurgica Et Materialia, 40(SUPPL.).
- The stability of SnO
2 surfaces. Modelling and Simulation in Materials Science and Engineering, 1(1), 39-43.
- Computer simulation of plasma-sprayed coatings I. Coating deposition model. Surface and Coatings Technology, 48(2), 137-145.
- COMPUTER-SIMULATION OF PLASMA-SPRAYED COATINGS .2. EFFECTIVE BULK PROPERTIES AND THERMAL-STRESS CALCULATIONS. SURF COAT TECH, 48(2), 147-154.
- DEFECT PARAMETERS IN THE ALKALI-HALIDES. RADIAT EFF DEFECT S, 119, 257-262.
- THE VK CENTER IN NACL. RADIAT EFF DEFECT S, 119, 27-32.
- A simple statistical model for grain growth in materials. Acta Metallurgica Et Materialia, 39(10), 2251-2254.
- A Simple Statistical Theory for Grain Growth in Materials.. MRS Proceedings, 209.
- Simulation of Thermal Barrier Plasma-Sprayed Coatings. MRS Proceedings, 190.
- Quadrupole terms in defect energies in transition metal oxides. Philosophical Magazine A, 62(5), 487-497.
- THE PREDICTION OF CORRELATION FACTORS AND MOTION ENERGIES FOR DIFFUSION OF TRANSITION-METAL IONS IN COO AND NIO. PHILOS MAG A, 62(5), 473-486.
- CONDUCTIVITY AND NMR-STUDY OF IONIC MOBILITY IN LITHIUM-OXIDE. J CHEM SOC FARADAY T, 86(8), 1239-1241.
- The Practical Calculation of Interionic Potentials. Molecular Simulation, 4(5), 255-268.
- Computer simulation of defects in ionic solids. Reports on Progress in Physics, 53(11), 1403-1466.
- Computer modelling of the defect structure of non-stoichiometric binary transition metal oxides. Journal of Physics and Chemistry of Solids, 51(6), 477-506.
- Calculation of the entropy of defect processes in ionic solids. Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 85(5), 351-365.
- A recommendation for the thermal conductivity of UO
2 . Journal of Nuclear Materials, 166(3), 223-226.
- A COMPARISON OF METHODS FOR CALCULATING DEFECT ENTROPIES IN IONIC-CRYSTALS. J PHYS C SOLID STATE, 21(32), 5465-5472.
- DEFECT STRUCTURES AND IONIC TRANSPORT IN LITHIUM-OXIDE. SOLID STATE IONICS, 28, 185-188.
- The electrical impedance of single-crystal urania at elevated temperatures. Journal of Nuclear Materials, 154(2-3), 245-252.
- CATION DIFFUSION IN ALKALINE-EARTH OXIDES. J PHYS C SOLID STATE, 20(32), 5281-5292.
- COMPARISON OF MOLECULAR-DYNAMICS AND STATIC SIMULATIONS OF AN ANION VACANCY IN COBALT OXIDE. J PHYS C SOLID STATE, 20(27), L677-L680.
- A CALCULATION OF DEFECT GIBBS ENERGIES FOR SILVER-CHLORIDE AND SILVER BROMIDE. PHILOS MAG A, 55(4), 481-498.
- MODELING OF LOCALIZED VIBRATIONS IN ALKALI-HALIDES WITH IMPURITIES. CRYST LATT DEF AMORP, 15(1-4), 1-6.
- CALCULATION OF THE VOLUMES OF DEFECT PROCESSES IN CUBIC LEAD FLUORIDE. CRYST LATT DEF AMORP, 15(1-4), 71-74.
- Defects and clusters in UO
2 and (U, Pu)O2 . Journal of the Chemical Society, Faraday Transactions 2: Molecular and Chemical Physics, 83(7), 1177-1187.
- The dielectric constant of UO
2 below the Néel point. Journal of Nuclear Materials, 149(1), 18-20.
- The pressure dependence of the dielectric constant and electrical conductivity of single crystal uranium dioxide. Journal of Nuclear Materials, 150(1), 17-23.
- Calculation of defect migration rates by molecular dynamics simulation. Journal of Physics C: Solid State Physics, 20(16), 2331-2346.
- QUASI-HARMONIC CALCULATIONS OF THE ISOTOPE EFFECT IN DIFFUSION. J PHYS C SOLID STATE, 19(31), L731-L734.
- CALCULATION OF LOCAL AND GAP MODE FREQUENCIES FROM IMPURITIES IN ALKALI-HALIDE CRYSTALS. J PHYS C SOLID STATE, 19(31), 6153-6167.
- THE CALCULATION OF THE HUGONIOT IN IONIC OXIDES. J PHYS C SOLID STATE, 19(16), 2847-2852.
- THE CALCULATION OF DEFECT PARAMETERS IN UO2. PHILOS MAG A, 53(1), 27-50.
- INTERATOMIC POTENTIALS IN SOLID-STATE CHEMISTRY. ANNU REV PHYS CHEM, 37, 53-80.
- Entropy of segregation of isovalent impurity cations at the surface of an ionic crystal: MgO(100)Ca2+. Surface Science, 173(2-3), 439-454.
- Computer Simulation of Defect Properties and Processes at High Temperature. MRS Proceedings, 60.
- Calculation of Defect Processes in Cobalt Oxide. MRS Proceedings, 60.
- CALCULATION OF THE FREE-ENERGY OF DEFECTS IN CALCIUM-FLUORIDE. PHYS REV B, 32(10), 6861-6872.
- The calculation of oxygen potentials. Journal of Nuclear Materials, 130(C), 513-516.
- Calculations of interionic potentials in oxides. Philosophical Magazine B: Physics of Condensed Matter; Statistical Mechanics, Electronic, Optical and Magnetic Properties, 51(2), 119-125.
- Hartree-Fock cluster computations of defect and perfect ionic crystal properties. Physica B+C, 131(1-3), 151-156.
- The calculation of free energies of point defects in ionic crystals. Physica B+C, 131(1-3), 13-26.
- HARTREE-FOCK CLUSTER COMPUTATIONS OF DEFECT AND PERFECT IONIC CRYSTAL PROPERTIES.. Physica B: Physics of Condensed Matter & C: Atomic, Molecular and Plasma Physics, Optics, 131(1-3), 151-156.
- CALCULATIONS FOR ELECTRONIC POINT-DEFECTS WITH SELF-CONSISTENT LATTICE POLARIZATION - THE F+ CENTER IN MGO. J PHYS C SOLID STATE, 17(19), 3401-3414.
- STUDY OF DEFECT STRUCTURE OF CALCIUM SULFIDE. PHILOS MAG B, 49(2), 135-141.
- The calculation of Hugoniots in ionic solids. Journal of Physics C: Solid State Physics, 17(7), 1179-1189.
- Calculation of the oxygen potential in the mixed oxide (U, Pu)O
2 - x . Journal of Nuclear Materials, 125(2), 125-137.
- Dopant ion radius and ionic conductivity in cerium dioxide. Solid State Ionics, 8(2), 109-113.
- INTER-ATOMIC POTENTIALS IN COVALENT AND SEMI-COVALENT SOLIDS. LECT NOTES PHYS, 166, 162-171.
- DEFECT ENERGIES IN ZNSE. J PHYS C SOLID STATE, 15(22), 4649-4659.
- VIBRATIONAL ENTROPIES OF DEFECTS IN SOLIDS. PHILOS MAG B, 43(4), 705-713.
- THE ENERGY OF FORMATION OF ALKALI-METAL ION INTERSTITIALS IN ZINC SELENIDE. J PHYS C SOLID STATE, 14(33), 5049-5054.
- ENERGY OF FORMATION OF ALKALI-METAL ION INTERSTITIALS IN ZINC SELENIDE. J ELECTROCHEM SOC, 128(6), C239-C239.
- THERMODYNAMIC PROPERTIES OF URANIUM-DIOXIDE - ELECTRONIC CONTRIBUTIONS TO THE SPECIFIC-HEAT. J NUCL MATER, 92(1), 73-78.
- VIBRATIONAL-MODES OF THE VK CENTERS IN ALKALI-HALIDES. J PHYS C SOLID STATE, 13(18), 3505-3510.
- ELECTRONIC-STRUCTURE OF THE V- AND RELATED CENTERS IN ALKALINE-EARTH OXIDES. J PHYS C SOLID STATE, 12(19), 3931-3940.
- SUPEREXCHANGE IN COPPER ACETATES. P ROY SOC LOND A MAT, 360(1701), 211-227.
- BIS(ACETYLACETONATO)BIS(6-METHYLQUINOLINE)COBALT(II). ACTA CRYSTALLOGR B, 34(APR), 1355-1357.
- MAGNETIC EXCHANGE AND ANISOTROPIC SUSCEPTIBILITIES IN HIGH-SPIN BINUCLEAR COBALT II SPECIES. P ROY SOC LOND A MAT, 360(1701), 161-189.
- Electron transparent nanotubes reveal crystallization pathways in confinement. Chemical Science.
- Understanding crystal nucleation mechanisms: where do we stand? General discussion. Faraday Discussions.
- The Role of Extracellular DNA in Microbial Attachment to Oxidized Silicon Surfaces in the Presence of Ca2+ and Na+. Langmuir.
- Multiple cascade radiation damage simulations of pyrochlore. Molecular Simulation, 1-11.
- How does an amorphous surface influence molecular binding? – ovocleidin-17 and amorphous calcium carbonate. Physical Chemistry Chemical Physics, 17(26), 17494-17500. View this article in WRRO
- Structural Control of Crystal Nuclei by an Eggshell Protein. Angewandte Chemie, 122(30), 5261-5263.
- High Frequency Vibrational Gap Modes in Kl: A Comparison of Experiment with Theory. Materials Science Forum, 239-241, 489-492.
- Using metadynamics to obtain the free energy landscape
for cation diffusion in functional ceramics : dopant
distribution control in rare earth-doped BaTiO3. Advanced Functional Materials. View this article in WRRO
Chapters
- Nucleation and Growth of Biomaterials: The Role of Simulations for Understanding. In Barnard AS & Guo H (Ed.), Nature’s Nanostructures (pp. 291-307). Singapore: Pan Stanford.
- Making the Connection Between Atomistic Modelling of Interfaces and Real Materials, Ceramic Microstructures (pp. 13-22). Springer US
- Contributors, Computer Modeling in Inorganic Crystallography (pp. vii-viii). Elsevier
- Defects, Surfaces and Interfaces, Computer Modeling in Inorganic Crystallography (pp. 185-199). Elsevier
- EMBEDDED CLUSTER CALCULATIONS OF DEFECT PROCESSES, Quantum Mechanical Cluster Calculations in Solid State Studies (pp. 73-87). WORLD SCIENTIFIC
- MODELLING MESOSCOPIC SYSTEMS, Computer Aided Innovation of New Materials (pp. 869-872). Elsevier
- Interionic Potentials: A Users Guide, Computer Simulation in Materials Science (pp. 159-182). Springer Netherlands
- Calculated Grain Boundary Structures in NiO; Comparison with Experiment, Non-Stoichiometric Compounds (pp. 337-349). Springer Netherlands
- Calculation of Defect Processes at High Temperature, Defects in Solids (pp. 303-310). Springer US
- Defect Clustering In Rock-Salt Structured Transition Metal Oxides, Transport in Nonstoichiometric Compounds (pp. 539-550). Springer US
- Thermodynamic and Transport Properties of Superionic Conductors and Electrode Materials, The Physics of Superionic Conductors and Electrode Materials (pp. 27-40). Springer US
- The context and application of ligand field theory, Inorganic Chemistry (pp. 1-46). Springer Berlin Heidelberg
- Atomic Structure of Low-Index CeO2 Surfaces, Materials Aspects in Automotive Catalytic Converters (pp. 237-240). Wiley-VCH Verlag GmbH & Co. KGaA
Conference proceedings papers
- Controlling mineral polymorphs: insights from computer simulation.. Goldschmidt2021 abstracts, 4 July 2021 - 9 July 2021.
- Understanding the mechanisms of biomineralisation: a grand challenge. ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, Vol. 255 View this article in WRRO
- Selective Ordering of Pertechnetate at the Interface between Amorphous Silica and Water: a Poisson Boltzmann Treatment. MRS Proceedings, Vol. 1744 (pp 53-58)
- Simulating crystal nucleation: Seeing the infrequent with Molecular dynamics. GEOCHIMICA ET COSMOCHIMICA ACTA, Vol. 74(12) (pp A875-A875)
- Modelling biomineralization processes. GEOCHIMICA ET COSMOCHIMICA ACTA, Vol. 73(13) (pp A311-A311)
- Adsorption and segregation at surfaces in minerals and biominerals. GEOCHIMICA ET COSMOCHIMICA ACTA, Vol. 73(13) (pp A396-A396)
- Molecular dynamics simulations of peptides on calcite surface. MOLECULAR SIMULATION, Vol. 35(7) (pp 547-553)
- Simulations of monosaccharide on calcite surfaces. MINERALOGICAL MAGAZINE, Vol. 72(1) (pp 295-299)
- Band-Gap Modification Induced in HgTe by Dimensional Constraint in Carbon Nanotubes: Effect of Nanotube Diameter on Microstructure. MICROSCOPY OF SEMICONDUCTING MATERIALS 2007, Vol. 120 (pp 213-+)
- Structural correlation of band-gap modifications induced in mercury telluride by dimensional constraint in single walled carbon nanotubes. PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol. 243(13) (pp 3257-3262)
- Thin films of wurtzite materials - AlN vs. AlP. JOURNAL OF CRYSTAL GROWTH, Vol. 294(1) (pp 111-117)
- Atomistic simulations of surface diffusion and segregation in ceramics. COMPUTATIONAL MATERIALS SCIENCE, Vol. 36(1-2) (pp 54-59)
- Surface diffusion and surface growth in nanofilms of mixed rocksalt oxides. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 7(8) (pp 1839-1844)
- Nucleation and growth of supported metal clusters at defect sites on oxide and halide (001) surfaces. JOURNAL OF CRYSTAL GROWTH, Vol. 211(1-4) (pp 27-33)
- Simulation of the Growth of Heterostructures. MRS Proceedings, Vol. 529
- Computer simulation of interfaces: what do we need to know?. Acta Materialia, Vol. 46(7) (pp 2255-2261)
- Computer Simulation of Interfaces in Ceramics. MRS Proceedings, Vol. 492
- Modelling the effect of zinc addition on the uptake of cobalt by oxide films in PWRs. WATER CHEMISTRY OF NUCLEAR REACTOR SYSTEMS 7, VOL 1 (pp 309-316)
- Simulation of oxygen vacancies at the Si-SiO2 interface. RADIATION EFFECTS AND DEFECTS IN SOLIDS, Vol. 134(1-4) (pp 179-183)
- Modelling the microstructure of thermal barrier coatings. American Society of Mechanical Engineers, Petroleum Division (Publication) PD, Vol. 62 (pp 189-198)
- COMPUTER MODELING OF DEFECTS. DEFECTS AND DISORDER IN CRYSTALLINE AND AMORPHOUS SOLIDS, Vol. 418 (pp 315-339)
- THERMODYNAMIC CALCULATIONS OF STANNIC OXIDE SURFACES. JOURNAL DE PHYSIQUE IV, Vol. 3(C7) (pp 1971-1974)
- MODELING THE STRUCTURAL DEVELOPMENT IN A PLASMA SPRAYED COATING. THERMAL SPRAY : INTERNATIONAL ADVANCES IN COATINGS TECHNOLOGY (pp 749-753)
- EMBEDDED CLUSTER CALCULATIONS OF DEFECT PROCESSES. QUANTUM MECHANICAL CLUSTER CALCULATIONS IN SOLID STATE STUDIES (pp 133-147)
- FREE-ENERGY CALCULATIONS FOR MATERIALS. POINT DEFECTS AND RELATED PROPERTIES OF CERAMICS, Vol. 24 (pp 3-10)
- Residual stress profile in plasma-sprayed ceramic coatings. American Society of Mechanical Engineers, Petroleum Division (Publication) PD, Vol. 32 (pp 197-202)
- PRIMARY CONTAINMENT SOURCE TERM ANALYSIS FOR CDFR - HYPOTHETICAL CORE DISRUPTIVE ACCIDENTS. (pp 103-108)
- A Statistical Theory of Normal Grain Growth. Materials Science Forum, Vol. 94-96 (pp 367-372)
Presentations
- Simulation on the Edge: Modelling Surfaces and Interfaces. The Octagon Centre, University of Sheffield. View this article in WRRO
Other
- Frontispiece: Ion Association in Lanthanide Chloride Solutions. Chemistry - A European Journal, 25(37).
- Dynamic tilting in perovskites. Acta Crystallographica Section A Foundations and Advances, 79(2).
- Teaching interests
-
- MAT1610 Introduction to Materials Chemistry
- MAT1410 Biomaterials I
- MAT1920 Cradle to ? Materials and the Environment
- MAT4600 Multiscale materials modelling
- MAT6666 Materials selection, properties and applications
- Professional activities and memberships
-
- EPSRC Peer Review College
- Organiser of the annual CCP5 International Summer School in Molecular Simulation 2008-13; lecturer 2004-present
- External examiner, Foundation Year, University of Newcastle
- Member of management committee, Materials Chemistry Consortium (ARCHER)
- Member of N8 High Performance Computing steering committee