Douglas Lee Irving

Assessing properties of Al and Ga dopants in ZnSe

Mirrielees, K. J., Wu, Y., & Irving, D. L. (2025, November 17). The Journal of Chemical Physics.

Qubit properties of antisite defects in ZnSe

Wu, Y., Mirrielees, K. J., & Irving, D. L. (2025, May 19). Applied Physics Letters.

Defect Chemistry of Halogen Dopants in ZnSe

Wu, Y., Mirrielees, K. J., & Irving, D. L. (2022, September 1). The Journal of Physical Chemistry Letters.

Inverse Materials Design of Doping Strategies with AI, Thermodynamics, and Density Functional Theory

Baker, J. N., & Irving, D. L. (2022, January 7). JOM.

On native point defects in ZnSe

Wu, Y., Mirrielees, K. J., & Irving, D. L. (2022, June 6). Applied Physics Letters.

Oxygen Vacancy-Induced Anomalous Hall Effect in a Nominally Non-magnetic Oxide

Al-Tawhid, A. H., Kanter, J., Hatefipour, M., Irving, D. L., Kumah, D. P., Shabani, J., & Ahadi, K. (2022, September 24). Journal of Electronic Materials, Vol. 9, pp. 7073–7077.

Computational approaches to point defect simulations for semiconductor solid solution alloys

Mirrielees, K. J., Baker, J. N., Bowes, P. C., & Irving, D. L. (2021, March 1). The Journal of Chemical Physics, Vol. 154.

Fermi level pinning in Co‐doped BaTiO ₃ : Part I. DC and AC electrical conductivities and degradation behavior

Ryu, G. H., Bowes, P. C., McGarrahan, J. R., Irving, D. L., & Dickey, E. C. (2021, July 17). Journal of the American Ceramic Society, Vol. 7, pp. 292–298.

Fermi level pinning in Co‐doped BaTiO ₃ : Part II. Defect chemistry models

Bowes, P. C., Ryu, G. H., Baker, J. N., Dickey, E. C., & Irving, D. L. (2021, June 4). Journal of the American Ceramic Society, Vol. 7, pp. 5859–5872.

Modeling the spatial control over point defect spin states via processing variables

Bowes, P. C., Wu, Y., Baker, J. N., & Irving, D. L. (2021, June 11). Journal of Applied Physics, Vol. 6.

Native oxide reconstructions on AlN and GaN (0001) surfaces

Mirrielees, K. J., Dycus, J. H., Baker, J. N., Reddy, P., Collazo, R., Sitar, Z., … Irving, D. L. (2021, May 19). Journal of Applied Physics, Vol. 5.

Photochromism of UV-annealed Fe-doped SrTiO3

Wu, Y., Bowes, P. C., Baker, J. N., & Irving, D. L. (2021, December 27). Applied Physics Letters, Vol. 12.

Prediction of chemical ordering in refractory high-entropy superalloys

Wu, Y., & Irving, D. L. (2021, September 13). Applied Physics Letters.

Self-compensation in heavily Ge doped AlGaN: A comparison to Si doping

Washiyama, S., Mirrielees, K. J., Bagheri, P., Baker, J. N., Kim, J.-H., Guo, Q., … Sitar, Z. (2021, January 25). Applied Physics Letters, Vol. 118.

Complexes and compensation in degenerately donor doped GaN

Baker, J. N., Bowes, P. C., Harris, J. S., Collazo, R., Sitar, Z., & Irving, D. L. (2020, September 8). Applied Physics Letters, Vol. 117, p. 102109.

Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys

Li, X., Li, W., Irving, D. L., Varga, L. K., Vitos, L., & Schönecker, S. (2020, March 9). Acta Materialia.

Influence of space charge on the conductivity of nanocrystalline SrTiO3

Wu, Y., Bowes, P. C., Baker, J. N., & Irving, D. L. (2020, July 1). Journal of Applied Physics, Vol. 128.

Site preference of Y and Mn in nonstoichiometric BaTiO3 from first principles

Bowes, P. C., Baker, J. N., & Irving, D. L. (2020, August 14). Physical Review Materials, Vol. 4.

An informatics software stack for point defect-derived opto-electronic properties: the Asphalt Project

Baker, J. N., Bowes, P. C., Harris, J. S., & Irving, D. L. (2019, September 1). MRS Communications, Vol. 9, pp. 839–845.

Erratum: “Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3” [J. Appl. Phys. 124, 114101 (2018)]

Baker, J. N., Bowes, P. C., Harris, J. S., & Irving, D. L. (2019, January 4). Journal of Applied Physics, Vol. 125.

Oxygen and silicon point defects in Al0.65Ga0.35N

Harris, J. S., Gaddy, B. E., Collazo, R., Sitar, Z., & Irving, D. L. (2019, May 20). Physical Review Materials, Vol. 3.

Space charge control of point defect spin states in AlN

Bowes, P. C., Wu, Y., Baker, J. N., Harris, J. S., & Irving, D. L. (2019, July 29). Applied Physics Letters, Vol. 115, p. 052101.

Survey of acceptor dopants in SrTiO ₃ : Factors limiting room temperature hole concentration

Bowes, P. C., Baker, J. N., & Irving, D. L. (2019, September 4). Journal of the American Ceramic Society, Vol. 103, pp. 1156–1173.

Conductivity of iron‐doped strontium titanate in the quenched and degraded states

Journal of the American Ceramic Society, 102(6), 3567–3577.

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, February 5). Applied Physics Letters, Vol. 112, p. 062102.

Finite temperature elastic properties of equiatomic CoCrFeNi from first principles

Wu, Y., & Irving, D. L. (2018, November 23). Scripta Materialia.

First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys

Scientific Reports, 8(1).

Hydrogen solubility in donor-doped SrTiO3 from first principles

Baker, J. N., Bowes, P. C., & Irving, D. L. (2018, September 24). Applied Physics Letters.

Imaging of Single Vacancies and Dopant Complexes in Aluminum Nitride

Microscopy and Microanalysis, 24(S1), 22–23.

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, January 8). Applied Physics Letters.

Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3

Baker, J. N., Bowes, P. C., Harris, J. S., & Irving, D. L. (2018, September 20). Journal of Applied Physics.

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, April 9). Applied Physics Letters, Vol. 112.

Point-Defect Nature of the Ultraviolet Absorption Band in AlN

Alden, D., Harris, J. S., Bryan, Z., Baker, J. N., Reddy, P., Mita, S., … Sitar, Z. (2018, May 24). Physical Review Applied, Vol. 9.

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, March 20). ACS Applied Materials & Interfaces, Vol. 10, pp. 10607–10611.

Tensile and shear loading of four fcc high-entropy alloys: A first-principles study

Li, X., Schönecker, S., Li, W., Varga, L. K., Irving, D. L., & Vitos, L. (2018, March 7). Physical Review. B./Physical Review. B.

Defect mechanisms of coloration in Fe-doped SrTiO3 from first principles

Applied Physics Letters, 110(12), 122903.

Structure and Chemistry of Oxide Surface Reconstructions in III-Nitrides Observed using STEM EELS

Microscopy and Microanalysis, 23(S1), 1444–1445.

Utilizing High-temperature Atomic-resolution STEM and EELS to Determine Reconstructed Surface Structure of Complex Oxide

Microscopy and Microanalysis, 23(S1), 1596–1597.

In-situ real-space imaging of single crystal surface reconstructions via electron microscopy

Xu, W., Bowes, P. C., Grimley, E. D., Irving, D. L., & LeBeau, J. M. (2016, November 14). Applied Physics Letters, Vol. 109.

Alloying effect on the elastic properties of refractory high-entropy alloys

Tian, L.-Y., Wang, G., Harris, J. S., Irving, D. L., Zhao, J., & Vitos, L. (2016, November 24). Materials & Design.

Defect chemistry and resistance degradation in Fe-doped SrTiO3 single crystal

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, February 17). Journal of Alloys and Compounds.

Probing the subtleties of atomic distortions through accurate STEM imaging and density functional theory

Microscopy and Microanalysis, 22(S3), 1400–1401.

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

Acta Materialia, 117, 252–261.

Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy

Microscopy and Microanalysis, 21(4), 946–952.

Direct observation of charge mediated lattice distortions in complex oxide solid solutions

Sang, X., Grimley, E. D., Niu, C., Irving, D. L., & LeBeau, J. M. (2015, February 9). Applied Physics Letters.

Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics

Nature Materials, 14(4), 414–420.

Highly Accurate Real Space Nanometrology Using Revolving Scanning Transmission Electron Microscopy

Microscopy and Microanalysis, 21(S3), 2245–2246.

New Method for Extracting Diffusion-Controlled Kinetics from Differential Scanning Calorimetry: Application to Energetic Nanostructures

The Journal of Physical Chemistry C, 150610143303004.

Revealing Unit Cell Level Distortions in Random Oxide Solid Solutions by Scanning Transmission Electron Microscopy and the Projected Pair Distribution Function

Microscopy and Microanalysis, 21(S3), 1239–1240.

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, April 20). Applied Physics Letters.

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. (2015, October 20). Intermetallics.

A Novel Low-Density, High-Hardness, High-entropy Alloy with Close-packed Single-phase Nanocrystalline Structures

Youssef, K. M., Zaddach, A. J., Niu, C., Irving, D. L., & Koch, C. C. (2014, December 9). Materials Research Letters.

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, December 1). Applied Physics Letters, Vol. 105, p. 222101.

Overcoming the polarization catastrophe in the rocksalt oxides MgO and CaO

Gaddy, B. E., Paisley, E. A., Maria, J.-P., & Irving, D. L. (2014, September 3). Physical Review B.

Putting a New Spin on Scanning Transmission Electron Microscopy

Microscopy and Microanalysis, 20(S3), 140–141.

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, February 11). Journal of Applied Physics, Vol. 115.

The role of the carbon-silicon complex in eliminating deep ultraviolet absorption in AlN

Gaddy, B. E., Bryan, Z., Bryan, I., Xie, J., Dalmau, R., Moody, B., … Irving, D. L. (2014, May 19). Applied Physics Letters, Vol. 104.

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, May 28). Journal of Applied Physics.

Impact of Joule heating, roughness, and contaminants on the relative hardness of polycrystalline gold

Freeze, C. R., Ji, X., Kingon, A. I., & Irving, D. L. (2013, October 24). Journal of Physics Condensed Matter.

Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy

JOM, 65(12), 1780–1789.

Vacancy compensation and related donor-acceptor pair recombination in bulk AlN

Gaddy, B. E., Bryan, Z., Bryan, I., Kirste, R., Xie, J., Dalmau, R., … Irving, D. L. (2013, October 14). Applied Physics Letters, Vol. 103.

An angular-dependent embedded atom method (A-EAM) interatomic potential to model thermodynamic and mechanical behavior of Al/Si composite materials

Modelling and Simulation in Materials Science and Engineering, 20(3), 035007.

On the origin of the 265 nm absorption band in AlN bulk crystals

Collazo, R., Xie, J., Gaddy, B. E., Bryan, Z., Kirste, R., Hoffmann, M., … Sitar, Z. (2012, May 7). Applied Physics Letters, Vol. 100.

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, September 6). Nature Communications, Vol. 2.

Atomic and multi-scale modeling of non-equilibrium dynamics at metal–metal contacts

Modelling and Simulation in Materials Science and Engineering, 18(3), 034001.

Computer Simulation of Nanometer-Scale Indentation and Friction'

In Handbook of Nanotechnology, Third Edition (pp. 955–1012). New York: Springer.

Understanding Metal/Metal Electrical Contact Conductance from the Atomic to Continuum Scales

Irving, D. L. (2010, September 23). Reviews in Computational Chemistry.

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. (2009, November 21). Materials Science and Engineering A.

Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper-aluminum asperity contacts

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|Ω interface in a Al–Cu–Mg–Ag alloy

Sun, L., Irving, D. L., Zikry, M. A., & Brenner, D. W. (2009, May 11). Acta Materialia, Vol. 57, pp. 3522–3528.

Integrated experimental, atomistic, and microstructurally based finite element investigation of the dynamic compressive behavior of 2139 aluminum

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, N. Y., Mintmire, J. W., & Brenner, D. W. (2009, January 1). IEEE Transactions on Magnetics.

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, January 7). Materials Science and Engineering A.

Coupled molecular dynamics/continuum simulations of Joule heating and melting of isolated copper–aluminum asperity contacts

Modelling and Simulation in Materials Science and Engineering, 17(1), 015004.

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, June 23). Acta Materialia.

MEMS Lubrication: An atomistic perspective of a bound+ mobile lubricant'

Materials Research Society Symposium Proceedings, 1052, 29–34.

Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy

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

Journal of Applied Physics, 104(2), 024513.

Calculated Optical Absorption and Emissions from Poly p-Phenylene Oligomers

Journal of Luminescence, 126, 278.

Molecular dynamics simulations of deformation in nanocrystalline Al–Pb alloys

Jang, S., Purohit, Y., Irving, D., Padgett, C., Brenner, D., & Scattergood, R. O. (2007, December 18). Materials Science and Engineering A.

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., & Padgett, C. W. (2007, July 28). Langmuir, Vol. 23, pp. 9253–9257.

Computational study of steric effects on the optical properties of oligomers

Journal of Luminescence, 126(2), 278–288.

Diffusion on a Self-Assembled Monolayer:  Molecular Modeling of a Bound + Mobile Lubricant

Irving, D. L., & Brenner, D. W. (2006, July 19). The Journal of Physical Chemistry B.

Ion deposition induced modification of carbon nanopeapods: A computational study

Chemical Physics Letters, 422(1-3), 137–141.

Relative stabilities of Ag multilayers on GaAs and GaSb determined fromab initiocalculations

Irving, D. L., Sinnott, S. B., & Wood, R. L. (2006, November 2). Physical Review B.

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, October 6). Langmuir, Vol. 22, pp. 9606–9609.

Interaction of functionalized benzene molecules with carbon nanopores

Chemical Physics Letters, 389(1-3), 96–100.

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. Wide bandgap semiconductor materials and devices 17, 72(5), 31–40.