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2022 journal article
Defect Chemistry of Halogen Dopants in ZnSe
JOURNAL OF PHYSICAL CHEMISTRY LETTERS, 13(35), 8380–8385.
2022 article
Inverse Materials Design of Doping Strategies with AI, Thermodynamics, and Density Functional Theory
Baker, J. N., & Irving, D. L. (2022, January 7). JOM.
2022 journal article
On native point defects in ZnSe
APPLIED PHYSICS LETTERS, 120(23).
2022 article
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.
Contributors: A. Al-Tawhid n, J. Kanter*, M. Hatefipour *, n, D. Kumah n , J. Shabani *, K. Ahadi n
2021 journal article
Computational approaches to point defect simulations for semiconductor solid solution alloys
JOURNAL OF CHEMICAL PHYSICS, 154(9).
2021 article
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.
Contributors: G. Ryu n, P. Bowes n , J. McGarrahan n, n & E. Dickey n
2021 article
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.
2021 journal article
Modeling the spatial control over point defect spin states via processing variables
JOURNAL OF APPLIED PHYSICS, 129(22).
2021 journal article
Native oxide reconstructions on AlN and GaN (0001) surfaces
JOURNAL OF APPLIED PHYSICS, 129(19).
Contributors: K. Mirrielees n, J. Dycus n, J. Baker n, P. Reddy* , R. Collazo n , Z. Sitar n, J. Lebeau*, n
2021 journal article
Photochromism of UV-annealed Fe-doped SrTiO3
APPLIED PHYSICS LETTERS, 119(26).
2021 journal article
Prediction of chemical ordering in refractory high-entropy superalloys
APPLIED PHYSICS LETTERS, 119(11).
2021 journal article
Self-compensation in heavily Ge doped AlGaN: A comparison to Si doping
APPLIED PHYSICS LETTERS, 118(4).
Contributors: S. Washiyama n, K. Mirrielees n, P. Bagheri n, J. Baker n, J. Kim n, Q. Guo n, R. Kirste*, Y. Guan n
2020 journal article
Complexes and compensation in degenerately donor doped GaN
APPLIED PHYSICS LETTERS, 117(10).
2020 journal article
Ductile and brittle crack-tip response in equimolar refractory high-entropy alloys
ACTA MATERIALIA, 189, 174–187.
2020 journal article
Influence of space charge on the conductivity of nanocrystalline SrTiO3
JOURNAL OF APPLIED PHYSICS, 128(1).
2020 journal article
Site preference of Y and Mn in nonstoichiometric BaTiO3 from first principles
PHYSICAL REVIEW MATERIALS, 4(8).
2019 journal article
An informatics software stack for point defect-derived opto-electronic properties: the Asphalt Project
MRS COMMUNICATIONS, 9(3), 839–845.
2019 journal article
Finite temperature elastic properties of equiatomic CoCrFeNi from first principles
SCRIPTA MATERIALIA, 162, 176–180.
2019 article
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.
2019 journal article
Oxygen and silicon point defects in Al0.65Ga0.35N
PHYSICAL REVIEW MATERIALS, 3(5).
2019 journal article
Space charge control of point defect spin states in AlN
APPLIED PHYSICS LETTERS, 115(5).
2019 journal article
Survey of acceptor dopants in SrTiO3: Factors limiting room temperature hole concentration
JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 103(2), 1156–1173.
2018 journal article
Conductivity of iron‐doped strontium titanate in the quenched and degraded states
Journal of the American Ceramic Society, 102(6), 3567–3577.
2018 journal article
Doping and compensation in Al-rich AlGaN grown on single crystal AlN and sapphire by MOCVD
APPLIED PHYSICS LETTERS, 112(6).
Contributors: I. Bryan n, Z. Bryan n, S. Washiyama n, P. Reddy* , B. Gaddy n, B. Sarkar n, M. Breckenridge n, Q. Guo n
2018 journal article
First-principles investigation of the micromechanical properties of fcc-hcp polymorphic high-entropy alloys
Scientific Reports, 8(1).
2018 journal article
Hydrogen solubility in donor-doped SrTiO3 from first principles
APPLIED PHYSICS LETTERS, 113(13).
2018 journal article
Imaging of Single Vacancies and Dopant Complexes in Aluminum Nitride
Microscopy and Microanalysis, 24(S1), 22–23.
2018 journal article
Influence of impurities on the high temperature conductivity of SrTiO3
APPLIED PHYSICS LETTERS, 112(2).
2018 journal article
Mechanisms governing metal vacancy formation in BaTiO3 and SrTiO3
JOURNAL OF APPLIED PHYSICS, 124(11).
2018 journal article
On compensation in Si-doped AlN
APPLIED PHYSICS LETTERS, 112(15).
Contributors: J. Harris n, J. Baker n, B. Gaddy n, I. Bryan n, Z. Bryan n, K. Mirrielees n, P. Reddy* , R. Collazo n , Z. Sitar n, n
2018 journal article
Point-Defect Nature of the Ultraviolet Absorption Band in AIN
PHYSICAL REVIEW APPLIED, 9(5).
Contributors: D. Alden n, J. Harris n, Z. Bryan n, J. Baker n, P. Reddy n , S. Mita *, G. Callsen *, A. Hoffmann *
2018 journal article
Structure of Ultrathin Native Oxides on III-Nitride Surfaces
ACS APPLIED MATERIALS & INTERFACES, 10(13), 10607–10611.
2018 journal article
Tensile and shear loading of four fcc high-entropy alloys: A first-principles study
PHYSICAL REVIEW B, 97(9).
2017 journal article
Defect mechanisms of coloration in Fe-doped SrTiO3 from first principles
Applied Physics Letters, 110(12), 122903.
2017 journal article
Structure and Chemistry of Oxide Surface Reconstructions in III-Nitrides Observed using STEM EELS
Microscopy and Microanalysis, 23(S1), 1444–1445.
2017 journal article
Utilizing High-temperature Atomic-resolution STEM and EELS to Determine Reconstructed Surface Structure of Complex Oxide
Microscopy and Microanalysis, 23(S1), 1596–1597.
2016 journal article
Alloying effect on the elastic properties of refractory high-entropy alloys
MATERIALS & DESIGN, 114, 243–252.
2016 journal article
Defect chemistry and resistance degradation in Fe-doped SrTiO3 single crystal
Acta Materialia, 108, 229–240.
Contributors: J. Wang *, H. Huang*, T. Bayer *, A. Moballegh n, Y. Cao *, A. Klein *, E. Dickey n , n, C. Randall *, L. Chen *
2016 journal article
First principles exploration of near-equiatomic NiFeCrCo high entropy alloys
JOURNAL OF ALLOYS AND COMPOUNDS, 672, 510–520.
2016 journal article
In-situ real-space imaging of single crystal surface reconstructions via electron microscopy
APPLIED PHYSICS LETTERS, 109(20).
2016 journal article
Probing the subtleties of atomic distortions through accurate STEM imaging and density functional theory
Microscopy and Microanalysis, 22(S3), 1400–1401.
2016 journal article
Structure and magnetic properties of a multi-principal element Ni-Fe-Cr-Co-Zn-Mn alloy
INTERMETALLICS, 68, 107–112.
2016 journal article
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.
Contributors: T. Bayer *, J. Wang *, J. Carter*, A. Moballegh n, J. Baker n, n, E. Dickey n , L. Chen *, C. Randall *
2015 journal article
Accurate Nanoscale Crystallography in Real-Space Using Scanning Transmission Electron Microscopy
MICROSCOPY AND MICROANALYSIS, 21(4), 946–952.
2015 journal article
Direct observation of charge mediated lattice distortions in complex oxide solid solutions
APPLIED PHYSICS LETTERS, 106(6).
2015 journal article
Dysprosium-doped cadmium oxide as a gateway material for mid-infrared plasmonics
Nature Materials, 14(4), 414–420.
2015 journal article
Highly Accurate Real Space Nanometrology Using Revolving Scanning Transmission Electron Microscopy
Microscopy and Microanalysis, 21(S3), 2245–2246.
2015 journal article
New Method for Extracting Diffusion-Controlled Kinetics from Differential Scanning Calorimetry: Application to Energetic Nanostructures
The Journal of Physical Chemistry C, 119(25), 150610143303004.
2015 journal article
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.
2015 journal article
Spin-driven ordering of Cr in the equiatomic high entropy alloy NiFeCrCo
APPLIED PHYSICS LETTERS, 106(16).
2014 journal article
A Novel Low-Density, High-Hardness, High-entropy Alloy with Close-packed Single-phase Nanocrystalline Structures
MATERIALS RESEARCH LETTERS, 3(2), 95–99.
2014 journal article
Fermi level control of compensating point defects during metalorganic chemical vapor deposition growth of Si-doped AlGaN
APPLIED PHYSICS LETTERS, 105(22).
2014 journal article
Overcoming the polarization catastrophe in the rocksalt oxides MgO and CaO
PHYSICAL REVIEW B, 90(12).
2014 journal article
Putting a New Spin on Scanning Transmission Electron Microscopy
Microscopy and Microanalysis, 20(S3), 140–141.
2014 journal article
Smooth cubic commensurate oxides on gallium nitride
JOURNAL OF APPLIED PHYSICS, 115(6).
2014 journal article
The role of the carbon-silicon complex in eliminating deep ultraviolet absorption in AlN
APPLIED PHYSICS LETTERS, 104(20).
2013 journal article
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).
2013 journal article
Impact of Joule heating, roughness, and contaminants on the relative hardness of polycrystalline gold
Journal of Physics. Condensed Matter, 25(47).
2013 journal article
Mechanical Properties and Stacking Fault Energies of NiFeCrCoMn High-Entropy Alloy
JOM, 65(12), 1780–1789.
2013 journal article
Vacancy compensation and related donor-acceptor pair recombination in bulk AlN
APPLIED PHYSICS LETTERS, 103(16).
2012 journal article
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.
Contributors: A. Dongare n, B. Lamattina*, n, A. Rajendran *, M. Zikry n & D. Brenner n
2012 journal article
On the origin of the 265 nm absorption band in AlN bulk crystals
APPLIED PHYSICS LETTERS, 100(19).
2011 journal article
Surfactant-enabled epitaxy through control of growth mode with chemical boundary conditions
NATURE COMMUNICATIONS, 2.
2010 journal article
Atomic and multi-scale modeling of non-equilibrium dynamics at metal–metal contacts
Modelling and Simulation in Materials Science and Engineering, 18(3), 034001.
2010 chapter
Computer Simulation of Nanometer-Scale Indentation and Friction'
In Handbook of Nanotechnology, Third Edition (pp. 955–1012). New York: Springer.
2010 chapter
Understanding Metal/Metal Electrical Contact Conductance from the Atomic to Continuum Scales
2009 journal article
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.
2009 journal article
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).
2009 journal article
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.
Contributors: L. Sun n, n, M. Zikry n & D. Brenner n
2009 journal article
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).
2009 article
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.
2008 article
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.
2008 journal article
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.
2008 journal article
Influence of Pb segregation on the deformation of nanocrystalline Al: Insights from molecular simulations
ACTA MATERIALIA, 56(17), 4750–4761.
2008 journal article
MEMS Lubrication: An atomistic perspective of a bound+ mobile lubricant'
Materials Research Society Symposium Proceedings, 1052, 29–34.
2008 article
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.
2008 journal article
Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy
Materials Research Society Symposium Proceedings, 1056E, 1056–HH01-105610.
2008 journal article
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.
Contributors: O. Rezvanian n, C. Brown n, M. Zikry n , A. Kingon n, J. Krim n , n, D. Brenner n
2007 journal article
Calculated Optical Absorption and Emissions from Poly p-Phenylene Oligomers
Journal of Luminescence, 126, 278.
2007 journal article
Computational study of steric effects on the optical properties of oligomers
Journal of Luminescence, 126(2), 278–288.
2007 journal article
Multiscale analysis of liquid lubrication trends from industrial machines to micro-electrical-mechanical systems
LANGMUIR, 23(18), 9253–9257.
Contributors: D. Brenner n, n, A. Kingon n, J. Krim n & C. Padgett *
2006 journal article
Diffusion on a self-assembled monolayer: Molecular modeling of a bound plus mobile lubricant
JOURNAL OF PHYSICAL CHEMISTRY B, 110(31), 15426–15431.
2006 journal article
Ion deposition induced modification of carbon nanopeapods: A computational study
Chemical Physics Letters, 422(1-3), 137–141.
2006 journal article
Relative stabilities of Ag multilayers on GaAs and GaSb determined from ab initio calculations
Physical Review. B, Condensed Matter and Materials Physics, 74, 195403.
2006 journal article
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.
Contributors: M. Abdelmaksoud n, S. Lee n, C. Padgett n, n, D. Brenner n & J. Krim n
2004 journal article
Interaction of functionalized benzene molecules with carbon nanopores
Chemical Physics Letters, 389(1-3), 96–100.
conference paper
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.
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