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Academic Staff

Professor Tony Paxton


Telephone: +44 020 7848 7476

Office: S6.21

Research Group: Theory & Simulation of Condensed Matter

Office Hours: Wed 10-12

Professor Tony Paxton at the Thomas Young Centre


Before joining King's College London Tony was Professor of Theory and Modelling in Condensed Matter and Director of Research in the Atomistic Simulation Centre at Queen's University Belfast. He has a BMet from Sheffield University (1984) and DPhil from Oxford (1987). He worked at Max Planck Institut fuer Festkoerperforschung (1987-1989), SRI International, Menlo Park California (1989-1993) and University of Oxford, Department of Materials (1993-1995). From 1995 to 2013 he was at Queen's University Belfast. He is a Visiting Professor in the Department of Materials at Imperial College London.


Tony's research interests are in nanoscale and microscale modelling of structure property relations in structural and functional materials. He is also interested in atomistic simulation of water and chemical processes in aqueous solution, both catalysis and corrosion. 

Three current projects are  "Hydrogen in metals - from fundamentals to the design of new steels (HEmS)" (; "Designing Alloys for Resource Efficiency (DARE) (http://www. and " A tool for atomic scale simulation of corrosion: applications to Mg and Ti alloys" (



Two lectures on tight binding delivered at EPFL Lausanne, August 2015.

Lecture 1

Lecture 2

Hydrogenation of benzyle acetate. See it here at YouTube

Ring polymer molecular dynamics simulation of a single hydrogen atom in bcc iron at 100K. See it here at YouTube.

Selected Publications

Publications Repository

Google Scholar Publications List

Bingqing Cheng, Anthony T Paxton and Michele Ceriotti, "Hydrogen diffusion and trapping in alpha-Fe: the role of quantum and anharmonic fluctuations," Physical Review Letters, vol 120, 225901 (2018)

I.H.Katzarov, D. L. Pashov and A.T.Paxton, "Hydrogen embrittllement I: Analysis of hydrogen enhanced localised plasticity: Effect of hydrogen on the velocity of screw dislocations in alpha-iron"; "Hydrogen embrittlement II: Analysis of hydrogen enhanced decohesion across (111) planes in alpha-iron", Physical Review Materials, vol 1, 033602 and 033603 (2017)

A.T.Paxton and I.H.Katzarov, "Quantum and isotope effects on hydrogen diffusion, trapping and escape in iron," Acta Materialia, vol. 103, p. 71 (2016)

A.Y. Lozovoi, D.L. Pashov, T.J. Sheppard, J.J. Kohanoff and A.T. Paxton, "Universal tight binding model for chemical reactions in solution and at surfaces: III Stoichiometric and reduced surfaces of titania and the adsorption of water," J. Chem. Phys., vol. 141, art. 044505 (2014)

A. T. Paxton, "From quantum mechanics to the physical metallurgy of steels," paper presented at "Adventures in the Physical Metallurgy of Steels," Cambridge, July 2013. Published in Materials 

Science and Technology,  vol. 30, pp. 1063-1070 (2014) 

I. H. Katzarov, D. L. Pashov and A. T. Paxton, "Fully quantum mechanical calculation of the diffusivity of hydrogen in iron using the tight-binding approximation and path integral theory," Phys. Rev. B, vol 87, art. 054107 (2013)

A. T. Paxton and C. Elsässer, "Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding model," Phys. Rev. B, vol 87, art. 224110 (2013)

D. Dundas, B. Cunningham, C. Buchanan, A. Terasawa, A. T. Paxton and T. N. Todorov, "An ignition key for atomic-scale engines," J. Phys.: Condens. Matter (fast track commun.), vol 24., art. 402203 (2012)

A. T. Paxton and J. J. Kohanoff, "A tight binding model for water," J. Chem. Phys., vol 134, art. 044130 (2011) 

I. H. Katzarov and A. T. Paxton, "Is the pinning of ordinary dislocations in gamma-TiAl intrinsic or extrinsic in nature? A combined atomistic and kinetic Monte Carlo approach," Acta Materialia, vol 59, page 1281 (2011)

 A. T. Paxton and C. Elsässer, "Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models," Phys. Rev. B, art. 235125 (2010)

I. H. Katzarov and A. T. Paxton, "Microscopic Origin of Channeled Flow in Lamellar Titanium Aluminide", Phys. Rev. Letters, vol 104, art 225502 (2010)

A. T. Paxton, T. N. Todorov and A. M. Elena, "Ring currents in azulene," Chem. Phys. Letters, vol 483, page 154 (2009)

A. T. Paxton and M. W. Finnis, "Magnetic tight binding and the iron-chromium enthalpy anomaly," Phys. Rev. B, vol 77, art. 024428 (2008)

A. Y. Lozovoi, A. T. Paxton and M. W. Finnis, "Structural and chemical embrittlement of grain boundaries by impurities: A general theory and first-principles calculations for copper," Phys. Rev. B, vol 74, art. 155416 (2006)

A. T. Paxton, "Theory of the near K-edge structure in electron energy loss spectroscopy," Journal Of Electron Spectroscopy And Related Phenomena, vol 143, page 51 (2005)

R. Schweinfest, A. T. Paxton and M. W. Finnis, "Bismuth embrittlement of copper is an atomic size effect," Nature, vol 432, No, 7020, page 1008 (2004)

Lecture Notes

Fields and Waves: First year physics course, taught at King's College 2014-2017. Mostly oscillations, resonance, electrostatics and magnetostatics in vacuum.

Tight Binding Approximation: A. T. Paxton, "An Introduction to the Tight Binding Approximation: Implementation by Diagonalisation," in, "Multiscale Simulation Methods in Molecular Sciences," eds. J. Grotendorst, N. Attig, S. Blügel and D. Marx, NIC Series Volume 42, Institute for Advanced Simulation Jülich Supercomputing Centre, 2009. ISBN 978-3-9810843-8-2

Solid State Physics: Third year course taught at Queen's University Belfast, 2007-2012.

Well and Barrier: extract from my third year quantum mechanics course taught at Queen's University Belfast.

Electronic Structure: Graduate lectures, mostly density functional theory.

Molecular Dynamics; Brief notes on the reversible integrators of Martyna and Tuckerman.

Cross section in inelastic scattering of electrons by atoms: Brief notes related to EELS and XANES. See also here:


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