Douglas Lee Irving

Defect Chemistry of Halogen Dopants in ZnSe

JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13(35), 8380–8385.

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

APPLIED PHYSICS LETTERS, 120(23).

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.

Computational approaches to point defect simulations for semiconductor solid solution alloys

JOURNAL OF CHEMICAL PHYSICS, 154(9).

Fermi level pinning in Co-doped BaTiO3: 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 28). JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol. 105.

Fermi level pinning in Co-doped BaTiO3: Part II. Defect chemistry models

Bowes, P. C., Ryu, G. H., Baker, J. N., Dickey, E. C., & Irving, D. L. (2021, July 29). JOURNAL OF THE AMERICAN CERAMIC SOCIETY, Vol. 7.

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

JOURNAL OF APPLIED PHYSICS, 129(22).

Native oxide reconstructions on AlN and GaN (0001) surfaces

JOURNAL OF APPLIED PHYSICS, 129(19).

Photochromism of UV-annealed Fe-doped SrTiO3

APPLIED PHYSICS LETTERS, 119(26).

Prediction of chemical ordering in refractory high-entropy superalloys

APPLIED PHYSICS LETTERS, 119(11).

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

APPLIED PHYSICS LETTERS, 118(4).

Complexes and compensation in degenerately donor doped GaN

APPLIED PHYSICS LETTERS, 117(10).

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

ACTA MATERIALIA, 189, 174–187.

Influence of space charge on the conductivity of nanocrystalline SrTiO3

JOURNAL OF APPLIED PHYSICS, 128(1).

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

PHYSICAL REVIEW MATERIALS, 4(8).

Survey of acceptor dopants in SrTiO3: Factors limiting room temperature hole concentration

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103(2), 1156–1173.

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

MRS COMMUNICATIONS, 9(3), 839–845.

Finite temperature elastic properties of equiatomic CoCrFeNi from first principles

SCRIPTA MATERIALIA, 162, 176–180.

Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3 (vol 124, 114101, 2018)

Baker, J. N., Bowes, P. C., Harris, J. S., & Irving, D. L. (2019, January 7). JOURNAL OF APPLIED PHYSICS, Vol. 125.

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

PHYSICAL REVIEW MATERIALS, 3(5).

Space charge control of point defect spin states in AlN

APPLIED PHYSICS LETTERS, 115(5).

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

APPLIED PHYSICS LETTERS, 112(6).

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

APPLIED PHYSICS LETTERS, 113(13).

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

APPLIED PHYSICS LETTERS, 112(2).

Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3

JOURNAL OF APPLIED PHYSICS, 124(11).

On compensation in Si-doped AlN

APPLIED PHYSICS LETTERS, 112(15).

Point-Defect Nature of the Ultraviolet Absorption Band in AIN

PHYSICAL REVIEW APPLIED, 9(5).

Structure of Ultrathin Native Oxides on III-Nitride Surfaces

ACS APPLIED MATERIALS & INTERFACES, 10(13), 10607–10611.

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

PHYSICAL REVIEW B, 97(9).

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

MATERIALS & DESIGN, 114, 243–252.

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.

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

JOURNAL OF ALLOYS AND COMPOUNDS, 672, 510–520.

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

APPLIED PHYSICS LETTERS, 109(20).

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

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

Structure and magnetic properties of a multi-principal element Ni-Fe-Cr-Co-Zn-Mn alloy

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

Acta Materialia, 117, 252–261.

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

MATERIALS RESEARCH LETTERS, 3(2), 95–99.

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

APPLIED PHYSICS LETTERS, 106(6).

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, 119(25), 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

APPLIED PHYSICS LETTERS, 106(16).

Fermi level control of compensating point defects during metalorganic chemical vapor deposition growth of Si-doped AlGaN

APPLIED PHYSICS LETTERS, 105(22).

Overcoming the polarization catastrophe in the rocksalt oxides MgO and CaO

PHYSICAL REVIEW B, 90(12).

Putting a New Spin on Scanning Transmission Electron Microscopy

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

Smooth cubic commensurate oxides on gallium nitride

JOURNAL OF APPLIED PHYSICS, 115(6).

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

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

JOURNAL OF APPLIED PHYSICS, 113(20).

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

Journal of Physics. Condensed Matter, 25(47).

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

APPLIED PHYSICS LETTERS, 103(16).

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

APPLIED PHYSICS LETTERS, 100(19).

Surfactant-enabled epitaxy through control of growth mode with chemical boundary conditions

NATURE COMMUNICATIONS, 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.

Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al-Pb alloys

MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 527(7-8), 1769–1775.

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

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 vertical bar Omega interface in a Al-Cu-Mg-Ag alloy

ACTA MATERIALIA, 57(12), 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, Y., Mintmire, J. W., & Brenner, D. W. (2009, January). IEEE TRANSACTIONS ON MAGNETICS, 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, October 15). MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 493, pp. 97–100.

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

ACTA MATERIALIA, 56(17), 4750–4761.

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, October 15). MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 493, pp. 53–57.

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.

Computational study of steric effects on the optical properties of oligomers

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

Multiscale analysis of liquid lubrication trends from industrial machines to micro-electrical-mechanical systems

LANGMUIR, 23(18), 9253–9257.

Diffusion on a self-assembled monolayer: Molecular modeling of a bound plus mobile lubricant

JOURNAL OF PHYSICAL CHEMISTRY B, 110(31), 15426–15431.

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 from ab initio calculations

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

LANGMUIR, 22(23), 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.