Professor Tony Paxton
Senior Research Investigator	Emeritus Professor
Department of Materials	Department of Physics
Imperial College London	King's College London
South Kensington Campus	Strand
Royal School of Mines	London WC2R 2LS
Prince Consort Road
London SW7 2AZ
t.paxton@imperial.ac.uk	tony.paxton@kcl.ac.uk
Office 2M.13

ORCiD

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MATLeS

Google Scholar Publications List

Selected Publications

• Martina Ruffino and Anthony T. Paxton, Theoretical models of double twinning in magnesium, Physical Review Materials, 7, art. 113603 (2023)
• Martina Ruffino, John Nutter, Xun Zeng, Dikai Guan, W. Mark Rainforth and Anthony T. Paxton, Triple and double twin interfaces in magnesium—the role of disconnections and facets, Scientific Reports, 13, art. 3861 (2023)
• Sebastián Echeverri Restrepo, Predrag Andric and Anthony T. Paxton Effect of crystal defects in iron on carbon diffusivity: Analytical model married to atomistics, Physical Review Materials Letters, 6 art. L100801 (2022)
• Sebastián Echeverri Restrepo, Henry Lambert and Anthony T. Paxton Effect of hydrogen on vacancy diffusion, Physical Review Materials, 4, art. 113601 (2020)
• Martina Ruffino, Guy C. G. Skinner, Eleftherios I. Andritsos and Anthony T. Paxton Ising-like models for stacking faults in a free electron metal , Proceedings of the Royal Society A, 476 art. 20200319 (2020)
• E. Luke Simpson and Anthony T. Paxton Effect of applied strain on the interaction between hydrogen atoms and ½<111> screw dislocations in α-Fe, International Journal of Hydrogen Energy, 45, 20069-20079 (2020)
• Peng Gong, Ivaylo H. Katzarov, John Nutter, Anthony T. Paxton and W. Mark Rainforth, The influence of hydrogen on plasticity in pure iron: theory and experiment, Scientific Reports, 10, art. 10209 (2020)
• G. C. G. Skinner, A. T. Paxton and J. A. Moriarty, Local volume effects in generalized pseudopotential theory, Physical Review B, 99, art. 214107 (2019)
• Bingqing Cheng, Anthony T. Paxton and Michele Ceriotti, Hydrogen diffusion and trapping in α-Fe: the role of quantum and anharmonic fluctuations, Physical Review Letters, 120, art. 225901 (2018)
• Bartosz Barzdajn, Anthony T. Paxton, David Stewart and Fionn P. E. Dunne, A crystal plasticity assessment of normally-loaded sliding contact in rough surfaces and galling, J. Mech. Phys. Solids, 121, 517-542 (2018)
• Ivaylo H. Katzarov, Dimitar L. Pashov and Anthony T. Paxton, Hydrogen embrittlement I. Analysis of hydrogen-enhanced localized plasticity: effect of hydrogen on the velocity of screw dislocations in α-Fe, Physical Review Materials, 1, art. 033602 (2017)
• Ivaylo H. Katzarov, and Anthony T. Paxton, Hydrogen embrittlement II. Analysis of hydrogen-enhanced decohesion across (111) planes in α-Fe, Physical Review Materials, 1, art. 033603 (2017)
• Anthony T. Paxton and Ivaylo H. Katzarov, Quantum and isotope effects on hydrogen diffusion, trapping and escape in iron, Acta Materialia, 103, 71-76 (2016)
• T. J. Sheppard, A. Y. Lozovoi, D. L. Pashov, J. J. Kohanoff and A. T. Paxton, Universal tight binding model for chemical reactions in solution and at surfaces. I Organic molecules J. Chemical Physics, 141 art. 044503 (2014)
• A. Y. Lozovoi, T. J. Sheppard, D. L. Pashov, J. J. Kohanoff and A. T. Paxton, Universal tight binding model for chemical reactions in solution and at surfaces. II Water J. Chemical Physics, 141 art. 044504 (2014)
• A. Y. Lozovoi, T. J. Sheppard, D. L. Pashov, 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. Chemical Physics, 141 art. 044505 (2014)
• Anthony T. Paxton From quantum mechanics to the physical metallurgy of steels, Materials Science and Technology, 30, 1063-1070 (2013)
• Ivaylo H. Katzarov, Dimitar L. Pashov and Anthony T. Paxton, Fully quantum mechanical calculation of the diffusivity of hydrogen in iron using the tight-binding approximation and path integral theory, Physical Review B, 88, art. 054107 (2013)
• A. T. Paxton and C. Elsaesser, Analysis of a carbon dimer bound to a vacancy in iron using density functional theory and a tight binding model, Physical Review B, 87, art. 224110 (2013)
• A. T. Paxton and C. Elsaesser, Electronic structure and total energy of interstitial hydrogen in iron: Tight-binding models Physical Review B, 82, art. 235125 (2010)
• Ivaylo H. Katzarov and Anthony T. Paxton, Microscopic origin of channeled flow in lamellar titanium aluminide, Physical Review Letters, 104, art. 225502 (2010)
• A. T. Paxton, T. N. Todorov and A. M. Elena, Ring currents in Azulene, Chemical Physics Letters, 483, 154-158 (2009)
• Anthony T. Paxton and Michael W. Finnis, Magnetic tight binding and the iron-chromium enthalpy anomaly, Physical Review B, 77, art. 024428 (2008)
• Rainer Schweinfest, Anthony T. Paxton and Michael W. Finnis, Bismuth embrittlement of copper is an atomic size effect, Nature, 432 23/30 December 2004, p 1008
• A. T. Paxton, Theory of the near K-edge structure in electron energy loss spectroscopy, Journal of Electron Spectroscopy and Related Phenomena, 143, 51-64 (2004)
• J. Zaanen, A. T. Paxton, O. Jepsen and O. K. Andersen, Chain-Fragment Doping and the Phase Diagram of YBaCu₃O_7-x, Physical Review Letters, 60, 2685 (1988). I decide to add this paper after learning that Jan Zaanen passed away on 18th January 2024. I added a memoir at the online condolence register. See his In Memoriam notice here.

Animations

A big part of doing theoretical metallurgy is the making of simulations in the computer. As long as sensible approximations are made and reasonably realistic models are constructed then these can be extremely useful and even predictive. Great fun can be had making movies of these and such animations can be quite insightful. Here are one or two examples from recent work in my group.

The movies embedded in these pages do not display on all browsers. So I have also made links from each movie to a YouTube player. The link is the title in the caption box to each movie, or embedded in the text.

• Molecular dynamics simulations of hydrogen and carbon in iron
• Kinetic Monte Carlo simulations of the effects of hydrogen on screw dislocation velocity in iron
• Atomistic simulations in water and on surfaces using polarisable ion tight binding theory

Lectures

Two lectures on tight binding delivered at EPFL Lausanne, August 2015, and some lecture notes.

• Lecture 1
• Lecture 2
• Lecture notes 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

Lecture notes

When I'm preparing new lecture courses I frequently find it very useful to consult notes that other lecturers have put on their web pages for their students. So with absolutely no guarantee and in the hope that they will be useful here are some of mine.

• Equations of motion in electrodynamics This is my tribute to the late Professor Alessandro De Vita.
• Electricity and Magnetism
• Quantum Mechanics
• Simple harmonic motion Feynman writes somewhere that about every twelfth paper in physics taken at random is about resonance. These notes may be useful because you don't often find a complete mathematical development of forced oscillations including the case of the LCR circuit.
• Solid State Physics Third year course taught at Queen's University Belfast, 2007-2012
• Electronic Structure Graduate lectures, mostly density functional theory
• Elastic and inelastic scattering of electrons I made these as a start to a project on interpretation of EELS experiments with Alan Craven in Glasgow around 2000. They may be of use to students taking quantum mechanics. I benefited from a very long paper by Hans Bethe of 1932
• Notes on the implementation of Martyna-Tuckerman reversible integrators for molecular dynamics. This is how we do it in our electronic structures codes. I'm told it's rather out of date and people nowadays prefer stochastic methods. But the formulation is very elegant and I like the idea that the dynamics is reversible.
• Lecture notes on Steel delivered at Imperial College, 2015-2018
• A jolly lecture on quench and tempering
• The complete lecture notes and lecture slides
• Notes on solubility products in microalloy steel. (With Vivian Tong, now at NPL I fear)

Last modified: 6th April 2024 (Tony Paxton)