Imperial College London

ProfessorMichaelFinnis

Faculty of EngineeringDepartment of Materials

Chair in Materials Theory and Simulation
 
 
 
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Contact

 

+44 (0)20 7594 6812m.finnis Website

 
 
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Location

 

B342Royal School of MinesSouth Kensington Campus

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Summary

 

Publications

Publication Type
Year
to

188 results found

Cheah WL, McComb DW, Finnis MW, 2017, Structure and ionic diffusivity in an yttria-stabilised zirconia/strontium titanate multilayer, ACTA MATERIALIA, Vol: 129, Pages: 388-397, ISSN: 1359-6454

JOURNAL ARTICLE

Faber KT, Asefa T, Backhaus-Ricoult M, Brow R, Chan JY, Dillon S, Fahrenholtz WG, Finnis MW, Garay JE, Garcia RE, Gogotsi Y, Haile SM, Halloran J, Hu J, Huang L, Jacobsen SD, Lara-Curzio E, LeBeau J, Lee WE, Levi CG, Levin I, Lewis JA, Lipkin DM, Lu K, Luo J, Maria J-P, Martin LW, Martin S, Messing G, Navrotsky A, Padture NP, Randall C, Rohrer GS, Rosenflanz A, Schaedler TA, Schlom DG, Sehirlioglu A, Stevenson AJ, Tani T, Tikare V, Trolier-McKinstry S, Wang H, Yildiz Bet al., 2017, The role of ceramic and glass science research in meeting societal challenges: Report from an NSF-sponsored workshop, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol: 100, Pages: 1777-1803, ISSN: 0002-7820

JOURNAL ARTICLE

Tautschnig MP, Harrison NM, Finnis MW, 2017, A model for time-dependent grain boundary diffusion of ions and electrons through a film or scale, with an application to alumina, ACTA MATERIALIA, Vol: 132, Pages: 503-516, ISSN: 1359-6454

JOURNAL ARTICLE

Heuer AH, Azar MZ, Guhl H, Foulkes M, Gleeson B, Nakagawa T, Ikuhara Y, Finnis MWet al., 2016, The Band Structure of Polycrystalline Al2O3 and Its Influence on Transport Phenomena, JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol: 99, Pages: 733-747, ISSN: 0002-7820

JOURNAL ARTICLE

Duff AI, Davey T, Korbmacher D, Glensk A, Grabowski B, Neugebauer J, Finnis MWet al., 2015, Improved method of calculating ab initio high-temperature thermodynamic properties with application to ZrC, PHYSICAL REVIEW B, Vol: 91, ISSN: 1098-0121

JOURNAL ARTICLE

Duff AI, Finnis MW, Maugis P, Thijsse BJ, Sluiter MHFet al., 2015, MEAMfit: A reference-free modified embedded atom method (RF-MEAM) energy and force-fitting code, COMPUTER PHYSICS COMMUNICATIONS, Vol: 196, Pages: 439-445, ISSN: 0010-4655

JOURNAL ARTICLE

Guhl H, Lee H-S, Tangney P, Foulkes WMC, Heuer AH, Nakagawa T, Ikuhara Y, Finnis MWet al., 2015, Structural and electronic properties of Sigma 7 grain boundaries in alpha-Al2O3, ACTA MATERIALIA, Vol: 99, Pages: 16-28, ISSN: 1359-6454

JOURNAL ARTICLE

Korbmacher D, Glensk A, Grabowski B, Hickel T, Duff A, Finnis MW, Neugebauer Jet al., 2015, Ab initio description of the Ti BCC to ω transition at finite temperatures, Pages: 755-756

CONFERENCE PAPER

Cecchin D, de la Rica R, Bain RES, Finnis MW, Stevens MM, Battaglia Get al., 2014, Plasmonic ELISA for the detection of gp120 at ultralow concentrations with the naked eye, NANOSCALE, Vol: 6, Pages: 9559-9562, ISSN: 2040-3364

JOURNAL ARTICLE

Gryaznov D, Finnis MW, Evarestov RA, Maier Jet al., 2014, Oxygen vacancy formation energies in Sr-doped complex perovskites: ab initio thermodynamic study, Solid State Ionics, Vol: 254, Pages: 11-16, ISSN: 0167-2738

JOURNAL ARTICLE

Rogal J, Divinski SV, Finnis MW, Glensk A, Neugebauer J, Perepezko JH, Schuwalow S, Sluiter MHF, Sundman Bet al., 2014, Perspectives on point defect thermodynamics, PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS, Vol: 251, Pages: 97-129, ISSN: 0370-1972

JOURNAL ARTICLE

Heuer AH, Nakagawa T, Azar MZ, Hovis PB, Smialek JL, Gleeson B, Hine NDM, Guhl H, Lee H-S, Tangney P, Foulkes WMC, Finnis MWet al., 2013, On the growth of Al2O3 scales, ACTA MATERIALIA, Vol: 61, Pages: 6670-6683, ISSN: 1359-6454

JOURNAL ARTICLE

Horton RM, Haslam AJ, Galindo A, Jackson G, Finnis MWet al., 2013, New methods for calculating the free energy of charged defects in solid electrolytes, JOURNAL OF PHYSICS-CONDENSED MATTER, Vol: 25, ISSN: 0953-8984

JOURNAL ARTICLE

Mukhopadhyay S, Finnis MW, Harrison NM, 2013, Electronic structures and phonon free energies of LaCoO3 using hybrid-exchange density functional theory, PHYSICAL REVIEW B, Vol: 87, ISSN: 1098-0121

JOURNAL ARTICLE

Sarsam J, Finnis MW, Tangney P, 2013, Atomistic force field for alumina fit to density functional theory, JOURNAL OF CHEMICAL PHYSICS, Vol: 139, ISSN: 0021-9606

JOURNAL ARTICLE

Chatain D, Kaplan WD, Finnis M, Scheu Cet al., 2012, Preface to the Special Section E-MRS MACAN, JOURNAL OF MATERIALS SCIENCE, Vol: 47, Pages: 1603-1604, ISSN: 0022-2461

JOURNAL ARTICLE

Cheah WL, Finnis MW, 2012, Structure of multilayer ZrO2/SrTiO3, JOURNAL OF MATERIALS SCIENCE, Vol: 47, Pages: 1631-1640, ISSN: 0022-2461

JOURNAL ARTICLE

Finnis MW, 2012, Concepts for simulating and understanding materials at the atomic scale, MRS BULLETIN, Vol: 37, Pages: 477-484, ISSN: 0883-7694

JOURNAL ARTICLE

Mottura A, Finnis MW, Reed RC, 2012, On the possibility of rhenium clustering in nickel-based superalloys, ACTA MATERIALIA, Vol: 60, Pages: 2866-2872, ISSN: 1359-6454

JOURNAL ARTICLE

Mason DR, Race CP, Foulkes WMC, Finnis MW, Horsfield AP, Sutton APet al., 2011, Quantum mechanical simulations of electronic stopping in metals, NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, Vol: 269, Pages: 1640-1645, ISSN: 0168-583X

JOURNAL ARTICLE

Angioletti-Uberti S, Ceriotti M, Lee PD, Finnis MWet al., 2010, Solid-liquid interface free energy through metadynamics simulations, PHYSICAL REVIEW B, Vol: 81, ISSN: 1098-0121

JOURNAL ARTICLE

Chua AL, Benedek NA, Chen L, Finnis MW, Sutton APet al., 2010, A genetic algorithm for predicting the structures of interfaces in multicomponent systems., Nat Mater

JOURNAL ARTICLE

Chua AL-S, Benedek NA, Chen L, Finnis MW, Sutton APet al., 2010, A genetic algorithm for predicting the structures of interfaces in multicomponent systems, NATURE MATERIALS, Vol: 9, Pages: 418-422, ISSN: 1476-1122

JOURNAL ARTICLE

Dudeck KJ, Benedek NA, Finnis MW, Cockayne DJHet al., 2010, Atomic-scale characterization of the SrTiO3 Sigma 3 (112) [(1)over-bar10] grain boundary, PHYSICAL REVIEW B, Vol: 81, ISSN: 1098-0121

JOURNAL ARTICLE

French RH, Parsegian VA, Podgornik R, Rajter RF, Jagota A, Luo J, Asthagiri D, Chaudhury MK, Chiang Y-M, Granick S, Kalinin S, Kardar M, Kjellander R, Langreth DC, Lewis J, Lustig S, Wesolowski D, Wettlaufer JS, Ching W-Y, Finnis M, Houlihan F, von Lilienfeld OA, van Oss CJ, Zemb Tet al., 2010, Long range interactions in nanoscale science, REVIEWS OF MODERN PHYSICS, Vol: 82, Pages: 1887-1944, ISSN: 0034-6861

JOURNAL ARTICLE

Mottura A, Warnken N, Miller MK, Finnis MW, Reed RCet al., 2010, Atom probe tomography analysis of the distribution of rhenium in nickel alloys, ACTA MATERIALIA, Vol: 58, Pages: 931-942, ISSN: 1359-6454

JOURNAL ARTICLE

Race CP, Mason DR, Finnis MW, Foulkes WMC, Horsfield AP, Sutton APet al., 2010, The treatment of electronic excitations in atomistic models of radiation damage in metals, REPORTS ON PROGRESS IN PHYSICS, Vol: 73, ISSN: 0034-4885

JOURNAL ARTICLE

Race CP, Mason DR, Le Page J, Finnis MW, Foulkes WMC, Sutton APet al., 2010, Aiding the design of radiation resistant materials with multiphysics simulations of damage processes, Pages: 1-6, ISSN: 0272-9172

The design of metals and alloys resistant to radiation damage involves the physics of electronic excitations and the creation of defects and microstructure. During irradiation damage of metals by high energy particles, energy is exchanged between ions and electrons. Such "non-adiabatic" processes violate the Born-Oppenheimer approximation, on which all conservative classical interatomic potentials rest. By treating the electrons of a metal explicitly and quantum mechanically we are able to explore the influence of electronic excitations on the ionic motion during irradiation damage. Simple theories suggest that moving ions should feel a damping force proportional to their velocity and directly opposed to it. In contrast, our simulations of a forced oscillating ion have revealed the full complexity of this force: in reality it is anisotropic and dependent on the ion velocity and local atomic environment. A large set of collision cascade simulations has allowed us to explore the form of the damping force further. We have a means of testing various schemes in the literature for incorporating such a force within molecular dynamics (MD) against our semi-classical evolution with explicitly modelled electrons. We find that a model in which the damping force is dependent upon the local electron density is superior to a simple fixed damping model. We also find that applying a lower kinetic energy cut-off for the damping force results in a worse model. A detailed examination of the nature of the forces reveals that there is much scope for further improving the electronic force models within MD. © 2010 Materials Research Society.

CONFERENCE PAPER

von Alfthan S, Benedek NA, Chen L, Chua A, Cockayne D, Dudeck KJ, Elsaesser C, Finnis MW, Koch CT, Rahmati B, Ruehle M, Shih S-J, Sutton APet al., 2010, The Structure of Grain Boundaries in Strontium Titanate: Theory, Simulation, and Electron Microscopy, ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 40, Vol: 40, Pages: 557-599, ISSN: 1531-7331

JOURNAL ARTICLE

Hine NDM, Frensch K, Foulkes WMC, Finnis MWet al., 2009, Supercell size scaling of density functional theory formation energies of charged defects, PHYSICAL REVIEW B, Vol: 79, ISSN: 1098-0121

JOURNAL ARTICLE

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