Douglas Irving

Associate Professor

University Faculty Scholar
  • 919-515-6154
  • Engineering Building I (EB1) 3028A

Douglas Irving’s interests include multiscale and atomistic simulation of interfacial degradation, thermal and mass transport, lubrication, and wear mechanisms; first principles simulation of optoelectronic properties, heterogeneous interfaces, surfaces, ultrathin films, and degradation mechanisms.

Dr. Irving’s research group uses multiscale, atomistic and first principles simulation to develop a fundamental understanding of materials used in technologically important applications and processes. Current projects include multiscale simulation of the degradation of metal catalytic layers in solid oxide fuel cells, degradation of metal/metal electrical contacts, lubrication, thermal and mass transport, and electric current driven processes, as well as, first principles simulation of degradation mechanisms, interfacial structure, stability of ultrathin films, optoelectronics, and growth mechanisms.

Education

Ph.D. 2004

Materials Science and Engineering

University of Florida

M.S. 2002

Materials Science and Engineering

University of Florida

B.S. 1997

Physics

Furman University

Publications

Doping and compensation in Al-rich AlGaN grown on single crystal AlN and sapphire by MOCVD
Bryan, I., Bryan, Z., Washiyama, S., Reddy, P., Gaddy, B., Sarkar, B., … Sitar, Z. (2018), Applied Physics Letters, 112(6).
Hydrogen solubility in donor-doped SrTiO3 from first principles
Baker, J. N., Bowes, P. C., & Irving, D. L. (2018), APPLIED PHYSICS LETTERS, 113(13). https://doi.org/10.1063/1.5047793
Influence of impurities on the high temperature conductivity of SrTiO3
Bowes, P. C., Baker, J. N., Harris, J. S., Behrhorst, B. D., & Irving, D. L. (2018), Applied Physics Letters, 112(2).
Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3
Baker, J. N., Bowes, P. C., Harris, J. S., & Irving, D. L. (2018), JOURNAL OF APPLIED PHYSICS, 124(11). https://doi.org/10.1063/1.5044746
On compensation in Si-doped AlN
Harris, J. S., Baker, J. N., Gaddy, B. E., Bryan, I., Bryan, Z., Mirrielees, K. J., … Irving, D. L. (2018), Applied Physics Letters, 112(15).
Point-defect nature of the ultraviolet absorption band in AIN
Alden, D., Harris, J. S., Bryan, Z., Baker, J. N., Reddy, P., Mita, S., … Sitar, Z. (2018), Physical Review Applied, 9(5).
Structure of ultrathin native oxides on III-nitride surfaces
Dycus, J. H., Mirrielees, K. J., Grimley, E. D., Kirste, R., Mita, S., Sitar, Z., … LeBeau, J. M. (2018), ACS Applied Materials & Interfaces, 10(13), 10607–10611.
Tensile and shear loading of four FCC high-entropy alloys: A first-principles study
Li, X. Q., Schonecker, S., Li, W., Varga, L. K., Irving, D. L., & Vitos, L. (2018), Physical Review B, 97(9).
Alloying effect on the elastic properties of refractory high-entropy alloys
Tian, L. Y., Wang, G. S., Harris, J. S., Irving, D. L., Zhao, J. J., & Vitos, L. (2017), Materials & Design, 114, 243–252.
Defect mechanisms of coloration in Fe-doped SrTiO3 from first principles
Baker, J. N., Bowes, P. C., Long, D. M., Moballegh, A., Harris, J. S., Dickey, E. C., & Irving, D. L. (2017), Applied Physics Letters, 110(12).
Defect chemistry and resistance degradation in Fe-doped SrTiO3 single crystal
Wang, J. J., Huang, H. B., Bayer, T. J. M., Moballegh, A., Cao, Y., Klein, A., … Chen, L. Q. (2016), Acta Materialia, 108, 229–240.
First principles exploration of near-equiatomic NiFeCrCo high entropy alloys
Niu, C., Zaddach, A. J., Koch, C. C., & Irving, D. L. (2016), Journal of Alloys and Compounds, 672, 510–520.
In-situ real-space imaging of single crystal surface reconstructions via electron microscopy
Xu, W. Z., Bowes, P. C., Grimley, E. D., Irving, D. L., & LeBeau, J. M. (2016), Applied Physics Letters, 109(20).
On the origin of the 4.7 eV absorption and 2.8 eV emission bands in bulk AlN substrates
Alden, D., Bryan, Z., Gaddy, B. E., Bryan, I., Callsen, G., Koukitu, A., … Collazo, R. (2016), In Wide bandgap semiconductor materials and devices 17 (Vol. 72, pp. 31–40).
Structure and magnetic properties of a multi-principal element Ni-Fe-Cr-Co-Zn-Mn alloy
Zaddach, A. J., Niu, C., Oni, A. A., Fan, M., LeBeau, J. M., Irving, D. L., & Koch, C. C. (2016), Intermetallics, 68, 107–112.
The relation of electrical conductivity profiles and modulus data using the example of STO:Fe single crystals: A path to improve the model of resistance degradation
Bayer, T. J. M., Wang, J. J., Carter, J. J., Moballegh, A., Baker, J., Irving, D. L., … Randall, C. A. (2016), Acta Materialia, 117, 252–261.
Accurate nanoscale crystallography in real-space using scanning transmission electron microscopy
Dycus, J. H., Harris, J. S., Sang, X. H., Fancher, C. M., Findlay, S. D., Oni, A. A., … LeBeau, J. M. (2015), Microscopy and Microanalysis, 21(4), 946–952. https://doi.org/10.1017/s1431927615013732
Direct observation of charge mediated lattice distortions in complex oxide solid solutions
Sang, X. H., Grimley, E. D., Niu, C. N., Irving, D. L., & LeBeau, J. M. (2015), Applied Physics Letters, 106(6).
Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics
Sachet, E., Shelton, C. T., Harris, J. S., Gaddy, B. E., Irving, D. L., Curtarolo, S., … Maria, J. P. (2015), Nature Materials, 14(4), 414–420.
New method for extracting diffusion-controlled kinetics from differential scanning calorimetry: Application to energetic nanostructures
Lu, S. J., Mily, E. J., Irving, D. L., Maria, J. P., & Brenner, D. W. (2015), Journal of Physical Chemistry. C, 119(25), 14411–14418.
Spin-driven ordering of Cr in the equiatomic high entropy alloy NiFeCrCo
Niu, C., Zaddach, A. J., Oni, A. A., Sang, X., Hurt, J. W., LeBeau, J. M., … Irving, D. L. (2015), Applied Physics Letters, 106(16).
A novel low-density, high-hardness, high-entropy alloy with close-packed single-phase nanocrystalline structures
Youssef, K. M., Zaddach, A. J., Niu, C. N., Irving, D. L., & Koch, C. C. (2015), Materials Research Letters, 3(2), 95–99.
Fermi level control of compensating point defects during metalorganic chemical vapor deposition growth of Si-doped AlGaN
Bryan, Z., Bryan, I., Gaddy, B. E., Reddy, P., Hussey, L., Bobea, M., … Collazo, R. (2014), Applied Physics Letters, 105(22).
Overcoming the polarization catastrophe in the rocksalt oxides MgO and CaO
Gaddy, B. E., Paisley, E. A., Maria, J. P., & Irving, D. L. (2014), Physical Review. B, Condensed Matter and Materials Physics, 90(12).
Smooth cubic commensurate oxides on gallium nitride
Paisley, E. A., Gaddy, B. E., LeBeau, J. M., Shelton, C. T., Biegalski, M. D., Christen, H. M., … Maria, J. P. (2014), Journal of Applied Physics, 115(6).
The role of the carbon-silicon complex in eliminating deep ultraviolet absorption in AlN
Gaddy, B. E., Bryan, Z., Bryan, I., Xie, J. Q., Dalmau, R., Moody, B., … Irving, D. L. (2014), Applied Physics Letters, 104(20).
Effects of alloying and local order in AuNi contacts for Ohmic radio frequency micro electro mechanical systems switches via multi-scale simulation
Gaddy, B. E., Kingon, A. I., & Irving, D. L. (2013), Journal of Applied Physics, 113(20).
Impact of Joule heating, roughness, and contaminants on the relative hardness of polycrystalline gold
Freeze, C. R., Ji, X. Y., Kingon, A. I., & Irving, D. L. (2013), Journal of Physics. Condensed Matter, 25(47).
Vacancy compensation and related donor-acceptor pair recombination in bulk AlN
Gaddy, B. E., Bryan, Z., Bryan, I., Kirste, R., Xie, J. Q., Dalmau, R., … Irving, D. L. (2013), Applied Physics Letters, 103(16).
On the origin of the 265 nm absorption band in AlN bulk crystals
Collazo, R., Xie, J. Q., Gaddy, B. E., Bryan, Z., Kirste, R., Hoffmann, M., … Sitar, Z. (2012), Applied Physics Letters, 100(19).
An angular-dependent embedded atom method (A-EAM) interatomic potential to model thermodynamic and mechanical behavior of Al/Si composite materials
Dongare, A. M., LaMattina, B., Irving, D. L., Rajendran, A. M., Zikry, M. A., & Brenner, D. W. (2012), Modelling and Simulation in Materials Science and Engineering, 20(3).
Surfactant-enabled epitaxy through control of growth mode with chemical boundary conditions
Paisley, E. A., Losego, M. D., Gaddy, B. E., Tweedie, J. S., Collazo, R., Sitar, Z., … Maria, J. P. (2011), Nature Communications, 2.
Atomic and multi-scale modeling of non-equilibrium dynamics at metal-metal contacts
Crill, J. W., Ji, X., Irving, D. L., Brenner, D. W., & Padgett, C. W. (2010), Modelling and Simulation in Materials Science and Engineering, 18(3).
Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al-Pb alloys
Purohit, Y., Sun, L., Irving, D. L., Scattergood, R. O., & Brenner, D. W. (2010), Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing, 527(7-8), 1769–1775. https://doi.org/10.1016/j.msea.2009.11.034
Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper-aluminum asperity contacts
Irving, D. L., Padgett, C. W., & Brenner, D. W. (2009), Modelling and Simulation in Materials Science and Engineering, 17(1).
First-principles investigation of the structure and synergistic chemical bonding of Ag and Mg at the Al vertical bar Omega interface in a Al-Cu-Mg-Ag alloy
Sun, L. P., Irving, D. L., Zikry, M. A., & Brenner, D. W. (2009), Acta Materialia, 57(12), 3522–3528. https://doi.org/10.1016/j.actamat.2009.04.006
Integrated experimental, atomistic, and microstructurally based finite element investigation of the dynamic compressive behavior of 2139 aluminum
Elkhodary, K., Sun, L. P., Irving, D. L., Brenner, D. W., Ravichandran, G., & Zikry, M. A. (2009), Journal of Applied Mechanics: Transactions of the ASME, 76(5).
Multiscale modeling of metal-metal contact dynamics under high electromagnetic stress: Timescales and mechanisms for joule melting of Al-Cu asperities
Irving, D. L., Padgett, C. W., Guo, Y., Mintmire, J. W., & Brenner, D. W. (2009), (Vol. 45, pp. 331–335).
Atomistic modeling of the segregation of lead impurities to a grain boundary in an aluminum bicrystalline solid
Purohit, Y., Jang, S., Irving, D. L., Padgett, C. W., Scattergood, R. O., & Brenner, D. W. (2008), (Vol. 493, pp. 97–100).
Influence of Pb segregation on the deformation of nanocrystalline Al: Insights from molecular simulations
Jang, S., Purohit, Y., Irving, D. L., Padgett, C., Brenner, D., & Scattergood, R. O. (2008), Acta Materialia, 56(17), 4750–4761. https://doi.org/10.1016/j.actamat.2008.05.024
MEMS Lubrication: An atomistic perspective of a bound+ mobile lubricant'
Irving, D. L., & Brenner, D. W. (2008). MEMS Lubrication: An atomistic perspective of a bound+ mobile lubricant’. Materials Research Society Symposium Proceedings, 1052, 29–34,
Molecular dynamics simulations of deformation in nanocrystalline Al-Pb alloys
Jang, S., Purohit, Y., Irving, D., Padgett, C., Brenner, D., & Scattergood, R. O. (2008), (Vol. 493, pp. 53–57).
Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy
Purohit, Y., Irving, D. L., Scattergood, R. O., & Brenner, D. W. (2008), Materials Research Society Symposium Proceedings, 1056E, 1056–HH01–105610.
The role of creep in the time-dependent resistance of Ohmic gold contacts in radio frequency microelectromechanical system devices
Rezvanian, O., Brown, C., Zikry, M. A., Kingon, A. I., Krim, J., Irving, D. L., & Brenner, D. W. (2008), Journal of Applied Physics, 104(2).
Calculated Optical Absorption and Emissions from Poly p-Phenylene Oligomers
Irving, D. L., Devine, B. D., & Sinnott, S. B. (2007), Journal of Luminescence, 126, 278.
Multiscale analysis of liquid lubrication trends from industrial machines to micro-electrical-mechanical systems
Brenner, D. W., Irving, D. L., Kingon, A. I., & Krim, J. (2007), Langmuir, 23(18), 9253–9257. https://doi.org/10.1021/la701280k
Diffusion on a self-assembled monolayer: Molecular modeling of a bound plus mobile lubricant
Irving, D. L., & Brenner, D. W. (2006), Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(31), 15426–15431. https://doi.org/10.1021/jp0609840
Relative stabilities of Ag multilayers on GaAs and GaSb determined from ab initio calculations
Irving, D. L., Sinnott, S. B., & Wood, R. F. (2006), Physical Review. B, Condensed Matter and Materials Physics, 74, 195403.
STM, QCM, and the windshield wiper effect: A joint theoretical-experimental study of adsorbate mobility and lubrication at high sliding rates
Abdelmaksoud, M., Lee, S. M., Padgett, C. W., Irving, D. L., Brenner, D. W., & Krim, J. (2006), Langmuir, 22(23), 9606–9609. https://doi.org/10.1021/la061797w

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