Donald W Brenner

A priori procedure to establish spinodal decomposition in alloys

Divilov, S., Eckert, H., Toher, C., Friedrich, R., Zettel, A. C., Brenner, D. W., … Curtarolo, S. (2024, March 1). ACTA MATERIALIA, Vol. 266.

A super-hard high entropy boride containing Hf, Mo, Ti, V, and W

Filipovic, S., Obradovic, N., Hilmas, G. E., Fahrenholtz, W. G., Brenner, D. W., Maria, J.-P., … Curtarolo, S. (2024, March 23). JOURNAL OF THE AMERICAN CERAMIC SOCIETY.

Disordered enthalpy-entropy descriptor for high-entropy ceramics discovery

Machine learned interatomic potentials for ternary carbides trained on the AFLOW database

NPJ COMPUTATIONAL MATERIALS, 10(1).

Predicting properties of high entropy carbides from their respective binaries

COMPUTATIONAL MATERIALS SCIENCE, 226.

High-entropy ceramics: Propelling applications through disorder

Toher, C., Oses, C., Esters, M., Hicks, D., Kotsonis, G. N., Rost, C. M., … Curtarolo, S. (2022, April 19). MRS BULLETIN.

The Challenges of Modeling Defect Behavior and Plasticity across Spatial and Temporal Scales: A Case Study of Metal Bilayer Impact

METALS, 12(12).

Carbon stoichiometry and mechanical properties of high entropy carbides

ACTA MATERIALIA, 215.

Entropy Landscaping of High-Entropy Carbides

Hossain, M. D., Borman, T., Oses, C., Esters, M., Toher, C., Feng, L., … Maria, J.-P. (2021, September 2). ADVANCED MATERIALS.

High-Entropy Ultra-High-Temperature Borides and Carbides: A New Class of Materials for Extreme Environments

ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 51, 2021, Vol. 51, pp. 165–185.

Settling the matter of the role of vibrations in the stability of high-entropy carbides

NATURE COMMUNICATIONS, 12(1).

Dynamics of Neutral and Charged Nanodiamonds in Aqueous Media Confined between Gold Surfaces under Normal and Shear Loading

ACS OMEGA, 5(18), 10349–10358.

Electron and phonon thermal conductivity in high entropy carbides with variable carbon content

ACTA MATERIALIA, 196, 231–239.

Exchange interactions and long-range magnetic order in the (Mg,Co,Cu,Ni,Zn)O entropy-stabilized oxide: A theoretical investigation

JOURNAL OF APPLIED PHYSICS, 127(18).

Dielectric and Electrostatic Properties of the Silica Nanoparticle-Water Interface by EPR of pH-Sensitive Spin Probes

JOURNAL OF PHYSICAL CHEMISTRY C, 123(49), 29972–29985.

Effect of water chemistry on the composition of oxides formed on stainless steel surfaces in light water reactors

JOURNAL OF NUCLEAR MATERIALS, 526.

Influence of mass and charge disorder on the phonon thermal conductivity of entropy stabilized oxides determined by molecular dynamics simulations

JOURNAL OF APPLIED PHYSICS, 125(5).

Nanotribological Performance Factors for Aqueous Suspensions of Oxide Nanoparticles and Their Relation to Macroscale Lubricity

LUBRICANTS, 7(6).

Negative Surface Energies of Nickel Ferrite Nanoparticles under Hydrothermal Conditions

JOURNAL OF NANOMATERIALS, 2019.

Tuning friction and slip at solid-nanoparticle suspension interfaces by electric fields

SCIENTIFIC REPORTS, 9(1).

Charge-Induced Disorder Controls the Thermal Conductivity of Entropy-Stabilized Oxides

ADVANCED MATERIALS, 30(51).

Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study

MATERIALS LETTERS, 217, 300–303.

First-principles investigation of diffusion and defect properties of Fe and Ni in Cr2O3

Journal of Applied Physics, 123(15), 155105.

High-entropy high-hardness metal carbides discovered by entropy descriptors

NATURE COMMUNICATIONS, 9.

Interdependent Roles of Electrostatics and Surface Functionalization on the Adhesion Strengths of Nanodiamonds to Gold in Aqueous Environments Revealed by Molecular Dynamics Simulations

The Journal of Physical Chemistry Letters, 9(15), 4396–4400.

Phase stability and mechanical properties of novel high entropy transition metal carbides

ACTA MATERIALIA, 166, 271–280.

Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments

APPLIED SURFACE SCIENCE, 402, 108–113.

How predictable is plastic damage at the atomic scale?

Applied Physics Letters, 110(9), 091902.

Local structure of the MgxNixCoxCuxZnxO(x=0.2) entropy-stabilized oxide: An EXAFS study

JOURNAL OF THE AMERICAN CERAMIC SOCIETY, 100(6), 2732–2738.

Statistical and image analysis for characterizing simulated atomic-scale damage in crystals

COMPUTATIONAL MATERIALS SCIENCE, 135, 119–126.

Using spatial cross-correlation image analysis to characterize the influence of strain rate on plastic damage in molecular dynamics simulations

Modelling and Simulation in Materials Science and Engineering, 25(7).

Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations

Journal of Applied Physics, 120(9), 095105.

Spatial prediction of crystalline defects observed in molecular dynamic simulations of plastic damage

JOURNAL OF APPLIED STATISTICS, 44(10), 1761–1784.

Theoretical assessment of bonaccordite formation in pressurized water reactors

JOURNAL OF NUCLEAR MATERIALS, 474, 62–64.

Understanding the Atomic-Level Chemistry and Structure of Oxide Deposits on Fuel Rods in Light Water Nuclear Reactors Using First Principles Methods

JOM, 68(11), 2912–2921.

Defect formation in aqueous environment: Theoretical assessment of boron incorporation in nickel ferrite under conditions of an operating pressurized-water nuclear reactor (PWR)

JOURNAL OF NUCLEAR MATERIALS, 461, 350–356.

Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb3AuGe2In3

PHILOSOPHICAL MAGAZINE, 95(20), 2167–2174.

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

The Journal of Physical Chemistry C, 119(25), 150610143303004.

Theory and modelling of diamond fracture from an atomic perspective

Tribological properties of nanodiamonds in aqueous suspensions: effect of the surface charge

RSC ADVANCES, 5(96), 78933–78940.

A particle assembly/constrained expansion (PACE) model for the formation and structure of porous metal oxide deposits on nuclear fuel rods in pressurized light water reactors

JOURNAL OF NUCLEAR MATERIALS, 457, 209–212.

Calculated Stability and Structure of Nickel Ferrite Crystal Surfaces in Hydrothermal Environments

JOURNAL OF PHYSICAL CHEMISTRY C, 118(10), 5414–5423.

First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant

JOURNAL OF NUCLEAR MATERIALS, 454(1-3), 77–80.

First-principles investigation of boron defects in nickel ferrite spinel

JOURNAL OF NUCLEAR MATERIALS, 452(1-3), 446–452.

Tribological properties of polyalphaolefin oil modified with nanocarbon additives

Nunn, N., Mahbooba, Z., Ivanov, M. G., Ivanov, D. M., Brenner, D. W., & Shenderova, O. (2015, April). DIAMOND AND RELATED MATERIALS, Vol. 54, pp. 97–102.

Challenges to marrying atomic and continuum modeling of materials

[Review of ]. CURRENT OPINION IN SOLID STATE & MATERIALS SCIENCE, 17(6), 257–262.

Free energies of (Co, Fe, Ni, Zn) Fe 2 O 4 spinels and oxides in water at high temperatures and pressure from density functional theory: results for stoichiometric NiO and NiFe2O4surfaces

Journal of Physics: Condensed Matter, 25(44), 445008.

Free energies of (Co, Fe, Ni, Zn)Fe2O4 spinels and oxides in water at high temperatures and pressure from density functional theory: results for stoichiometric NiO and NiFe2O4 surfaces

Journal of Physics. Condensed Matter, 25(44).

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.

Bulk Nanostructured Materials

In W. Goddard, D. Brenner, S. Lyshevski, & G. Iafrate (Eds.), Handbook of Nanoscience, Engineering, and Technology (3rd ed.). Boca Raton, FL: CRC Press.

Electrostatically mediated adsorption by nanodiamond and nanocarbon particles

JOURNAL OF NANOPARTICLE RESEARCH, 14(3).

Stimuli-Responsive Polymer Brushes for Flow Control through Nanopores

Journal of Functional Biomaterials, 3(2), 239–256.

The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations

MRS Proceedings, 1404.

Three decades of many-body potentials in materials research

MRS BULLETIN, 37(5), 469–473.

Deformation mechanisms of an Omega precipitate in a high-strength aluminum alloy subjected to high strain rates

JOURNAL OF MATERIALS RESEARCH, 26(4), 487–497.

Detonation Initiation from Spontaneous Hotspots Formed During Cook-Off Observed in Molecular Dynamics Simulations

JOURNAL OF PHYSICAL CHEMISTRY C, 115(5), 2416–2422.

Dynamic failure behavior of nanocrystalline Cu at atomic scales

Computers Materials & Continua, 24(1), 43–60.

First-principles-based mesoscale modeling of the solute-induced stabilization of < 1 0 0 > tilt grain boundaries in an Al-Pb alloy

First-principles-based mesoscale modeling of the solute-induced stabilization of < 1 0 0 > tilt grain boundaries in an Al-Pb alloy. ACTA MATERIALIA, 59(18), 7022–7028.

Immobilization of mycotoxins on modified nanodiamond substrates

BIOINTERPHASES, 6(4), 210–217.

Kenny B. Lipkowitz (ed): Reviews in computational chemistry, Volume 27

[Review of Reviews in computational chemistry, Volume 27, by K. B. Lipkowitz]. Structural Chemistry, 22(6), 1397–1399.

Vibrational Properties and Specific Heat of Ultrananocrystalline Diamond: Molecular Dynamics Simulations

JOURNAL OF PHYSICAL CHEMISTRY C, 115(44), 21691–21699.

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

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

Atomic scale studies of spall behavior in nanocrystalline Cu

Journal of Applied Physics, 108(11), 113518.

Computer Simulation of Nanometer-Scale Indentation and Friction'

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

Deformation of precipitate platelets in high strength aluminum alloys under high strain-rate compression

TMS 2010 139th Annual Meeting & Exhibition - Supplemental Proceedings, vol 2: Materials Characterization, Computation and Modeling and Energy, 47–52.

Fluorescent dye adsorption on nanocarbon substrates through electrostatic interactions

DIAMOND AND RELATED MATERIALS, Vol. 19, pp. 234–237.

Tension–compression asymmetry in nanocrystalline Cu: High strain rate vs. quasi-static deformation

Computational Materials Science, 49(2), 260–265.

ATOMISTIC STUDIES OF VOID-GROWTH BASED YIELD CRITERIA IN SINGLE CRYSTAL CU AT HIGH STRAIN RATES

1195, 769–772.

Atomic scale simulations of ductile failure micromechanisms in nanocrystalline Cu at high strain rates

PHYSICAL REVIEW B, 80(10).

Atomic-Scale Study of Plastic-Yield Criterion in Nanocrystalline Cu at High Strain Rates

METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE, 41A(2), 523–531.

Atomistic studies of void-growth based yield criteria in single crystal Cu at high strain rates

Shock Compression of Condensed Matter - 2009, Pts 1 and 2, 1195, 769–772.

Chemical model for intrinsic detonation velocities

International Journal of Quantum Chemistry, 36(S23), 333–337.

Computational study of nanometer-scale self-propulsion enabled by asymmetric chemical catalysis

The Journal of Chemical Physics, 131(1), 014705.

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.

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).

Molecular Basis for Neurofilament Heavy Chain Side Arm Structure Modulation by Phosphorylation

JOURNAL OF PHYSICAL CHEMISTRY C, 114(12), 5410–5416.

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.

The Effects of Precipitates and Mn-bearing Particles on the High Strain-Rate Compression of High Strength Aluminum

MRS Proceedings, 1225.

Atomic scale simulations of orientation of loading axis on the growth of voids at the onset of ductile failure in single crystal Cu

Materials Research Society Symposium Proceedings, 1137, 162–167.

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.

Colloidal stability of modified nanodiamond particles

DIAMOND AND RELATED MATERIALS, 18(4), 620–626.

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.

Jetting and detonation initiation in shock induced collapse of nanometer-scale voids

JOURNAL OF PHYSICAL CHEMISTRY C, 112(16), 6263–6270.

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

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

Modeling the Effect of Varying Electrical Voltage on the Plastic Deformation of a Single Asperity in Hot-Switched RF MEMS Contacts

Materials Research Society Symposium Proceedings, 1137, 185–190.

Molecular Simulation of the Influence of Interface Faceting on the Shock Sensitivity of a Model Plastic Bonded Explosive

JOURNAL OF PHYSICAL CHEMISTRY B, 112(47), 14898–14904.

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

Materials Research Society Symposium Proceedings, 1056E, 1056–HH01-105610.

Strengthening mechanisms in nanocrystalline alloys

Scattergood, R. O., Koch, C. C., Murty, K. L., & Brenner, D. (2008, October 15). MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, Vol. 493, pp. 3–11.

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.

Carbon nanostructures: Morphologies and properties

[Review of ]. Journal of Computational and Theoretical Nanoscience, 4(2), 199–221.

Hierarchical modeling of nanoindentation and microstructural evolution of face-centered cubic gold aggregates

JOURNAL OF MATERIALS RESEARCH, 22(3), 627–643.

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.

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

LANGMUIR, 23(18), 9253–9257.

Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics

The Journal of Chemical Physics, 127(13), 134503.

The adsorption of aflatoxin B1 by detonation-synthesis nanodiamonds

DOKLADY BIOCHEMISTRY AND BIOPHYSICS, 417(1), 299–301.

Toward designing smart nanovalves: Modeling of flow control through nanopores via the helix-coil transition of grafted polypeptide chains

MACROMOLECULES, 40(4), 1342–1348.

Carbon nanostructures for advanced composites

[Review of ]. REPORTS ON PROGRESS IN PHYSICS, 69(6), 1847–1895.

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

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

Influence of trace precursors on mass transport and growth rate during sublimation deposition of AlN crystal

Journal of Applied Physics, 100(8), 084901.

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.

Thermal conductivity of diamond nanorods: Molecular simulation and scaling relations

NANO LETTERS, 6(8), 1827–1831.

A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations

MOLECULAR SIMULATION, 31(11), 749–757.

Ab initio study of the role of entropy in the kinetics of acetylene production in filament-assisted diamond growth environments

JOURNAL OF PHYSICAL CHEMISTRY A, 110(1), 132–140.

Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations

MOLECULAR SIMULATION, 31(4), 283–288.

Diamond nanorods

JOURNAL OF VACUUM SCIENCE & TECHNOLOGY B, 23(6), 2457–2464.

Flow Control through Polymer-Grafted Smart Nanofluidic Channels:  Molecular Dynamics Simulations

Nano Letters, 5(12), 2509–2514.