Imperial College London

ProfessorAndrewHorsfield

Faculty of EngineeringDepartment of Materials

Professor of Theory and Simulation of Materials
 
 
 
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Contact

 

+44 (0)20 7594 6753a.horsfield

 
 
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Location

 

Bessemer B331Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

107 results found

Todorov TN, Horsfield AP, 2019, Multiple-probe electronic open boundaries with bad contacts, PHYSICAL REVIEW B, Vol: 99, ISSN: 2469-9950

JOURNAL ARTICLE

Coury MEA, Dudarev SL, Foulkes WMC, Horsfield AP, Ma P-W, Spencer JSet al., 2018, Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals (vol 93, 075101, 2016), PHYSICAL REVIEW B, Vol: 98, ISSN: 2469-9950

JOURNAL ARTICLE

Thong AZ, Shaffer MSP, Horsfield AP, 2018, Rectification and negative differential resistance via orbital level pinning, SCIENTIFIC REPORTS, Vol: 8, ISSN: 2045-2322

JOURNAL ARTICLE

Charlton RJ, Fogarty RM, Bogatko S, Zuehlsdorff TJ, Hine NDM, Heeney M, Horsfield AP, Haynes PDet al., 2018, Implicit and explicit host effects on excitons in pentacene derivatives, JOURNAL OF CHEMICAL PHYSICS, Vol: 148, ISSN: 0021-9606

JOURNAL ARTICLE

Xu W, Horsfield AP, Wearing D, Lee PDet al., 2018, Classical and quantum calculations of the temperature dependence of the free energy of argon, COMPUTATIONAL MATERIALS SCIENCE, Vol: 144, Pages: 36-41, ISSN: 0927-0256

JOURNAL ARTICLE

Zauchner MG, Horsfield AP, Todorov TN, 2018, Efficient electron open boundaries for simulating electrochemical cells, PHYSICAL REVIEW B, Vol: 97, ISSN: 2469-9950

JOURNAL ARTICLE

Boleininger M, Horsfield AP, 2017, Efficient local-orbitals based method for ultrafast dynamics, JOURNAL OF CHEMICAL PHYSICS, Vol: 147, ISSN: 0021-9606

JOURNAL ARTICLE

Thong AZ, Shaffer MSP, Horsfield AP, 2017, HOMO-LUMO coupling: the fourth rule for highly effective molecular rectifiers, NANOSCALE, Vol: 9, Pages: 8119-8125, ISSN: 2040-3364

JOURNAL ARTICLE

Horsfield AP, Haase A, Turin L, 2017, Molecular recognition in olfaction, ADVANCES IN PHYSICS-X, Vol: 2, Pages: 937-977, ISSN: 2374-6149

JOURNAL ARTICLE

Todorov TN, Cunningham B, Dundas D, Horsfield APet al., 2017, Non-conservative forces in bulk systems, MATERIALS SCIENCE AND TECHNOLOGY, Vol: 33, Pages: 1442-1446, ISSN: 0267-0836

JOURNAL ARTICLE

Xu W, Horsfield AP, Wearing D, Lee PDet al., 2016, Diversification of MgO//Mg interfacial crystal orientations during oxidation: A density functional theory study, JOURNAL OF ALLOYS AND COMPOUNDS, Vol: 688, Pages: 1233-1240, ISSN: 0925-8388

JOURNAL ARTICLE

Boleininger M, Guilbert AAY, Horsfield AP, 2016, Gaussian polarizable-ion tight binding, JOURNAL OF CHEMICAL PHYSICS, Vol: 145, ISSN: 0021-9606

JOURNAL ARTICLE

Wearing D, Horsfield AP, Xu W, Lee PDet al., 2016, Which wets TiB2 inoculant particles: Al or Al3Ti? (vol 664, pg 460, 2016), JOURNAL OF ALLOYS AND COMPOUNDS, Vol: 677, Pages: 302-303, ISSN: 0925-8388

JOURNAL ARTICLE

Horsfield AP, Boleininger M, D'Agosta R, Iyer V, Thong A, Todorov TN, White Cet al., 2016, Efficient simulations with electronic open boundaries, PHYSICAL REVIEW B, Vol: 94, ISSN: 2469-9950

JOURNAL ARTICLE

Horsfield AP, Lim A, Foulkes WMC, 2016, Adiabatic perturbation theory of electronic stopping in insulators, PHYSICAL REVIEW B, Vol: 93, ISSN: 2469-9950

JOURNAL ARTICLE

Bogatko S, Haynes PD, Sathian J, Wade J, Kim J-S, Tan K-J, Breeze J, Salvadori E, Horsfield A, Oxborrow Met al., 2016, Molecular Design of a Room-Temperature Maser, JOURNAL OF PHYSICAL CHEMISTRY C, Vol: 120, Pages: 8251-8260, ISSN: 1932-7447

JOURNAL ARTICLE

Wearing D, Horsfield AP, Xu W, Lee PDet al., 2016, Which wets TiB2 inoculant particles: Al or Al3Ti?, JOURNAL OF ALLOYS AND COMPOUNDS, Vol: 664, Pages: 460-468, ISSN: 0925-8388

JOURNAL ARTICLE

Pramana SS, Baikie T, An T, Tucker MG, Wu J, Schreyer MK, Wei F, Bayliss RD, Kloc CL, White TJ, Horsfield AP, Skinner SJet al., 2016, Correlation of Local Structure and Diffusion Pathways in the Modulated Anisotropic Oxide Ion Conductor CeNbO4.25, JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, Vol: 138, Pages: 1273-1279, ISSN: 0002-7863

JOURNAL ARTICLE

Coury MEA, Dudarev SL, Foulkes WMC, Horsfield AP, Ma P-W, Spencer JSet al., 2016, Hubbard-like Hamiltonians for interacting electrons in s, p, and d orbitals, PHYSICAL REVIEW B, Vol: 93, ISSN: 2469-9950

JOURNAL ARTICLE

Lim A, Foulkes WMC, Horsfield AP, Mason DR, Schleife A, Draeger EW, Correa AAet al., 2016, Electron Elevator: Excitations across the Band Gap via a Dynamical Gap State, PHYSICAL REVIEW LETTERS, Vol: 116, ISSN: 0031-9007

JOURNAL ARTICLE

Xu W, Horsfield AP, Wearing D, Lee PDet al., 2015, First-principles calculation of Mg/MgO interfacial free energies, Journal of Alloys and Compounds, Vol: 650, Pages: 228-238, ISSN: 1873-4669

Interfacial free energies strongly influence many materials properties, especially for nanomaterials that have very large interfacial areas per unit volume. Quantitative evaluation of interfacial free energy by means of computer simulation remains difficult in these cases, especially at finite temperature. Density Functional Theory (DFT) simulation offers a robust way to compute both the energies and structures of the relevant surfaces and interfaces at the atomic level at zero Kelvin, and can be extended to finite temperatures in solids by means of the harmonic approximation (HA). Here we study the Mg/MgO interface, employing DFT calculations within the HA to obtain its key physical properties. We calculate the free energies of several key surfaces/interfaces when the temperature (T) increases from 0 K to 800 K, finding that all free energies decrease almost linearly with T. We have considered two surfaces, Mg(0001) (0.520–0.486 J/m2), and MgO(100) (0.86–0.52 J/m2), and two Mg(0001)//MgO(100) interfaces with the Mg–Mg and Mg–O stacking sequences at the interface planes (1.048–0.873 J/m2 and 0.910 to 0.743 J/m2 respectively). Using these values we determine the interfacial free energy as a function of temperature and size for MgO nanoparticles in solid Mg, an important metal matrix nanocomposite material.

JOURNAL ARTICLE

Wu J, Pramana SS, Skinner SJ, Kilner JA, Horsfield APet al., 2015, Why Ni is absent from the surface of La2NiO4+delta?, JOURNAL OF MATERIALS CHEMISTRY A, Vol: 3, Pages: 23760-23767, ISSN: 2050-7488

JOURNAL ARTICLE

Puncreobutr C, Phillion AB, Fife JL, Rockett P, Horsfield AP, Lee PDet al., 2014, In situ quantification of the nucleation and growth of Fe-rich intermetallics during Al alloy solidification, ACTA MATERIALIA, Vol: 79, Pages: 292-303, ISSN: 1359-6454

JOURNAL ARTICLE

Turin L, Skoulakis EMC, Horsfield AP, 2014, Electron spin changes during general anesthesia in Drosophila, PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, Vol: 111, Pages: E3524-E3533, ISSN: 0027-8424

JOURNAL ARTICLE

Wiener A, Fernandez-Dominguez AI, Pendry JB, Horsfield AP, Maier SAet al., 2013, Nonlocal propagation and tunnelling of surface plasmons in metallic hourglass waveguides, OPTICS EXPRESS, Vol: 21, Pages: 27509-27518, ISSN: 1094-4087

JOURNAL ARTICLE

Wiener A, Duan H, Bosman M, Horsfield AP, Pendry JB, Yang JKW, Maier SA, Fernandez-Dominguez AIet al., 2013, Electron-Energy Loss Study of Nonlocal Effects in Connected Plasmonic Nanoprisms, ACS NANO, Vol: 7, Pages: 6287-6296, ISSN: 1936-0851

JOURNAL ARTICLE

Race CP, Mason DR, Foo MHF, Foulkes WMC, Horsfield AP, Sutton APet al., 2013, Quantum-classical simulations of the electronic stopping force and charge on slow heavy channelling ions in metals, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 25, ISSN: 0953-8984

JOURNAL ARTICLE

Brookes JC, Horsfield AP, Stoneham AM, 2012, The Swipe Card Model of Odorant Recognition, SENSORS, Vol: 12, Pages: 15709-15749, ISSN: 1424-8220

JOURNAL ARTICLE

Mason DR, Race CP, Foo MHF, Horsfield AP, Foulkes WMC, Sutton APet al., 2012, Resonant charging and stopping power of slow channelling atoms in a crystalline metal, NEW JOURNAL OF PHYSICS, Vol: 14, ISSN: 1367-2630

JOURNAL ARTICLE

Wiener A, Fernandez-Dominguez AI, Horsfield AP, Pendry JB, Maier SAet al., 2012, Nonlocal Effects in the Nanofocusing Performance of Plasmonic Tips, NANO LETTERS, Vol: 12, Pages: 3308-3314, ISSN: 1530-6984

JOURNAL ARTICLE

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