Publications

2020-present

Toher, C., Oses, C., Esters, M., Hicks, D., Kotsonis, G. N., Rost, C. M., … Curtarolo, S. (2022, April 19). High-entropy ceramics: Propelling applications through disorder. MRS BULLETIN. https://doi.org/10.1557/s43577-022-00281-x
Hossain, M. D., Borman, T., Kumar, A., Chen, X., Khosravani, A., Kalidindi, S. R., … Maria, J.-P. (2021). Carbon stoichiometry and mechanical properties of high entropy carbides. ACTA MATERIALIA. https://doi.org/10.1016/j.actamat.2021.117051
Hossain, M. D., Borman, T., Oses, C., Esters, M., Toher, C., Feng, L., … Maria, J.-P. (2021, September 2). Entropy Landscaping of High-Entropy Carbides. ADVANCED MATERIALS. https://doi.org/10.1002/adma.202102904
Feng, L., Fahrenholtz, W. G., & Brenner, D. W. (2021). High-Entropy Ultra-High-Temperature Borides and Carbides: A New Class of Materials for Extreme Environments. ANNUAL REVIEW OF MATERIALS RESEARCH, VOL 51, 2021. https://doi.org/10.1146/annurev-matsci-080819-121217
Esters, M., Oses, C., Hicks, D., Mehl, M. J., Jahnatek, M., Hossain, M. D., … Curtarolo, S. (2021). Settling the matter of the role of vibrations in the stability of high-entropy carbides. NATURE COMMUNICATIONS. https://doi.org/10.1038/s41467-021-25979-5
Su, L., Krim, J., & Brenner, D. W. (2020). Dynamics of Neutral and Charged Nanodiamonds in Aqueous Media Confined between Gold Surfaces under Normal and Shear Loading. ACS OMEGA, 5(18), 10349–10358. https://doi.org/10.1021/acsomega.0c00073
Rost, C. M., Borman, T., Hossain, M. D., Lim, M., Quiambao-Tomko, K. F., Tomko, J. A., … Hopkins, P. E. (2020). Electron and phonon thermal conductivity in high entropy carbides with variable carbon content. ACTA MATERIALIA, 196, 231–239. https://doi.org/10.1016/j.actamat.2020.06.005
Rak, Z., & Brenner, D. W. (2020). 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). https://doi.org/10.1063/5.0008258

2010-2019

Perelygin, V., Voinov, M. A., Marek, A., Ou, E., Krim, J., Brenner, D., … Smirnov, A. I. (2019). 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. https://doi.org/10.1021/acs.jpcc.9b08007
Rak, Z., & Brenner, D. W. (2019). Effect of water chemistry on the composition of oxides formed on stainless steel surfaces in light water reactors. JOURNAL OF NUCLEAR MATERIALS, 526. https://doi.org/10.1016/j.jnucmat.2019.151773
Lim, M., Rak, Z., Braun, J. L., Rost, C. M., Kotsonis, G. N., Hopkins, P. E., … Brenner, D. W. (2019). 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). https://doi.org/10.1063/1.5080419
Acharya, B., Pardue, T. N., Su, L., Smirnov, A. I., Brenner, D. W., & Krim, J. (2019). Nanotribological Performance Factors for Aqueous Suspensions of Oxide Nanoparticles and Their Relation to Macroscale Lubricity. LUBRICANTS, 7(6). https://doi.org/10.3390/lubricants7060049
Rak, Z., & Brenner, D. W. (2019). Negative Surface Energies of Nickel Ferrite Nanoparticles under Hydrothermal Conditions. JOURNAL OF NANOMATERIALS, 2019. https://doi.org/10.1155/2019/5268415
Harrington, T. J., Gild, J., Sarker, P., Toher, C., Rost, C. M., Dippo, O. F., … Vecchio, K. S. (2019). Phase stability and mechanical properties of novel high entropy transition metal carbides. ACTA MATERIALIA, 166, 271–280. https://doi.org/10.1016/j.actamat.2018.12.054
Acharya, B., Seed, C. M., Brenner, D. W., Smirnov, A. I., & Krim, J. (2019). Tuning friction and slip at solid-nanoparticle suspension interfaces by electric fields. SCIENTIFIC REPORTS, 9. https://doi.org/10.1038/s41598-019-54515-1
Braun, J. L., Rost, C. M., Lim, M., Giri, A., Olson, D. H., Kotsonis, G. N., … Hopkins, P. E. (2018). Charge-Induced Disorder Controls the Thermal Conductivity of Entropy-Stabilized Oxides. ADVANCED MATERIALS, 30(51). https://doi.org/10.1002/adma.201805004
Rak, Z., Maria, J. P., & Brenner, D. W. (2018). Evidence for Jahn-Teller compression in the (Mg, Co, Ni, Cu, Zn)O entropy-stabilized oxide: A DFT study. Materials Letters, 217, 300–303. https://doi.org/10.1016/j.matlet.2018.01.111
Rak, Z., & Brenner, D. W. (2018). First-principles investigation of diffusion and defect properties of Fe and Ni in Cr2O3. Journal of Applied Physics, 123(15), 155105. https://doi.org/10.1063/1.5013608
Sarker, P., Harrington, T., Toher, C., Oses, C., Samiee, M., Maria, J.-P., … Curtarolo, S. (2018). High-entropy high-hardness metal carbides discovered by entropy descriptors. NATURE COMMUNICATIONS, 9. https://doi.org/10.1038/s41467-018-07160-7
Su, L., Krim, J., & Brenner, D. W. (2018). 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. https://doi.org/10.1021/ACS.JPCLETT.8B01814
Rak, Z., & Brenner, D. W. (2017). Ab initio investigation of the surface properties of austenitic Fe-Ni-Cr alloys in aqueous environments. Applied Surface Science, 402, 108–113. https://doi.org/10.1016/j.apsusc.2017.01.048
Li, D., Bucholz, E. W., Peterson, G., Reich, B. J., Russ, J. C., & Brenner, D. W. (2017). How predictable is plastic damage at the atomic scale? Applied Physics Letters, 110(9), 091902. https://doi.org/10.1063/1.4977420
Rost, C. M., Rak, Z., Brenner, D. W., & Maria, J. P. (2017). Local structure of the MgxNixCoxCuxZnxO(x=0.2) entropy-stabilized oxide: An EXAFS study. Journal of the American Ceramic Society, 100(6), 2732–2738. https://doi.org/10.1111/jace.14756
Peterson, G. C. L., Li, D., Reich, B. J., & Brenner, D. (2017). Spatial prediction of crystalline defects observed in molecular dynamic simulations of plastic damage. Journal of Applied Statistics, 44(10), 1761–1784. https://doi.org/10.1080/02664763.2016.1221915
Li, D., Reich, B. J., & Brenner, D. W. (2017). Statistical and image analysis for characterizing simulated atomic-scale damage in crystals. Computational Materials Science, 135, 119–126. https://doi.org/10.1016/j.commatsci.2017.03.054
Li, D., Reich, B. J., & Brenner, D. W. (2017). 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).
Rak, Z., Rost, C. M., Lim, M., Sarker, P., Toher, C., Curtarolo, S., … Brenner, D. W. (2016). Charge compensation and electrostatic transferability in three entropy-stabilized oxides: Results from density functional theory calculations. Journal of Applied Physics, 120(9), 095105. https://doi.org/10.1063/1.4962135
Rak, Z., O’Brien, C. J., Shin, D., Andersson, A. D., Stanek, C. R., & Brenner, D. W. (2016). Theoretical assessment of bonaccordite formation in pressurized water reactors. Journal of Nuclear Materials, 474, 62–64. https://doi.org/10.1016/j.jnucmat.2016.02.016
Rak, Z., O’Brien, C. J., Brenner, D. W., Andersson, D. A., & Stanek, C. R. (2016). Understanding the atomic-level chemistry and structure of oxide deposits on fuel rods in light water nuclear reactors using first principles methods. JOM: the Journal of the Minerals, Metals & Materials Society, 68(11), 2912–2921. https://doi.org/10.1007/s11837-016-2102-z
Brenner, D. W., Lu, S., O’Brien, C. J., Bucholz, E. W., & Rak, Z. (2015). 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. https://doi.org/10.1016/j.jnucmat.2014.11.061
Rak, Z., Bucholz, E. W., & Brenner, D. W. (2015). 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. https://doi.org/10.1016/j.jnucmat.2015.03.038
Rak, Z., & Brenner, D. W. (2015). Interplay of electronic structure and unusual development in crystal structure of YbAuIn and Yb3AuGe2In3. Philosophical Magazine, 95(20), 2167–2174. https://doi.org/10.1080/14786435.2015.1052859
Lu, S., Mily, E. J., Irving, D. L., Maria, J.-P., & Brenner, D. W. (2015). New Method for Extracting Diffusion-Controlled Kinetics from Differential Scanning Calorimetry: Application to Energetic Nanostructures. The Journal of Physical Chemistry C, 119(25), 150610143303004. https://doi.org/10.1021/ACS.JPCC.5B03317
Brenner, D. W., & Shenderova, O. A. (2015). Theory and modelling of diamond fracture from an atomic perspective. Philosophical Transactions. Mathematical, Physical, and Engineering Sciences., 373(2038).
Liu, Z. J., Leininger, D., Koolivand, A., Smirnov, A. I., Shenderova, O., Brenner, D. W., & Krim, J. (2015). Tribological properties of nanodiamonds in aqueous suspensions: effect of the surface charge. RSC Advances, 5(96), 78933–78940. https://doi.org/10.1039/c5ra14151f
Nunn, N., Mahbooba, Z., Ivanov, M. G., Ivanov, D. M., Brenner, D. W., & Shenderova, O. (2015). Tribological properties of polyalphaolefin oil modified with nanocarbon additives. Diamond and Related Materials, 54, 97–102. https://doi.org/10.1016/j.diamond.2014.09.003
O’Brien, C. J., Rak, Z., & Brenner, D. W. (2014). Calculated stability and structure of nickel ferrite crystal surfaces in hydrothermal environments. Journal of Physical Chemistry. C, 118(10), 5414–5423. https://doi.org/10.1021/jp5002308
O’Brien, C. J., Rak, Z., Bucholz, E. W., & Brenner, D. W. (2014). First principles calculations predict stable 50 nm nickel ferrite particles in PWR coolant. Journal of Nuclear Materials, 454(1-3), 77–80. https://doi.org/10.1016/j.jnucmat.2014.07.049
Rak, Z., O’Brien, C. J., & Brenner, D. W. (2014). First-principles investigation of boron defects in nickel ferrite spinel. Journal of Nuclear Materials, 452(1-3), 446–452. https://doi.org/10.1016/j.jnucmat.2014.05.031
Brenner, D. W. (2013). [Review of Challenges to marrying atomic and continuum modeling of materials]. Current Opinion in Solid State and Materials Science, 17(6), 257–262. https://doi.org/10.1016/j.cossms.2013.07.005
O’Brien, C. J., Rák, Z., & Brenner, D. W. (2013). 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. https://doi.org/10.1088/0953-8984/25/44/445008
O’Brien, C. J., Rak, Z., & Brenner, D. W. (2013). 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).
Dongare, A. M., LaMattina, B., Irving, D. L., Rajendran, A. M., Zikry, M. A., & Brenner, D. W. (2012). 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. https://doi.org/10.1088/0965-0393/20/3/035007
Koch, C. C., & Brenner, D. W. (2012). 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.
Gibson, N. M., Luo, T. J. M., Shenderova, O., Koscheev, A. P., & Brenner, D. W. (2012). Electrostatically mediated adsorption by nanodiamond and nanocarbon particles. Journal of Nanoparticle Research, 14(3). https://doi.org/10.1007/s11051-011-0700-9
Adiga, S. P., & Brenner, D. W. (2012). Stimuli-Responsive Polymer Brushes for Flow Control through Nanopores. Journal of Functional Biomaterials, 3(2), 239–256. https://doi.org/10.3390/jfb3020239
Adiga, S. P., Adiga, V. P., Carpick, R. W., & Brenner, D. W. (2012). The Vibrational Properties of Ultrananocrystalline Diamond Based on Molecular dynamics Simulations. MRS Proceedings, 1404. https://doi.org/10.1557/opl.2012.268
Sinnott, S. B., & Brenner, D. W. (2012). Three decades of many-body potentials in materials research. MRS Bulletin, 37(5), 469–473. https://doi.org/10.1557/mrs.2012.88
Elkhodary, K., Lee, W., Sun, L. P., Brenner, D. W., & Zikry, M. A. (2011). 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. https://doi.org/10.1557/jmr.2010.29
Hu, Y. H., Brenner, D. W., & Shi, Y. F. (2011). Detonation initiation from spontaneous hotspots formed during cook-off observed in molecular dynamics simulations. Journal of Physical Chemistry. C, 115(5), 2416–2422. https://doi.org/10.1021/jp109583g
Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2011). Dynamic failure behavior of nanocrystalline Cu at atomic scales. Computers Materials & Continua, 24(1), 43–60.
Purohit, Y., Sun, L., Shenderova, O., Scattergood, R. O., & Brenner, D. W. (2011). 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. https://doi.org/10.1016/j.actamat.2011.07.056
Gibson, N. M., Luo, T. J. M., Brenner, D. W., & Shenderova, O. (2011). Immobilization of mycotoxins on modified nanodiamond substrates. Biointerphases, 6(4), 210–217. https://doi.org/10.1116/1.3672489
Brenner, D. (2011). 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. https://doi.org/10.1007/S11224-011-9867-Z
Adiga, S. P., Adiga, V. P., Carpick, R. W., & Brenner, D. W. (2011). Vibrational properties and specific heat of ultrananocrystalline diamond: Molecular dynamics simulations. Journal of Physical Chemistry. C, 115(44), 21691–21699. https://doi.org/10.1021/jp207424m
Crill, J. W., Ji, X., Irving, D. L., Brenner, D. W., & Padgett, C. W. (2010). Atomic and multi-scale modeling of non-equilibrium dynamics at metal–metal contacts. Modelling and Simulation in Materials Science and Engineering, 18(3), 034001. https://doi.org/10.1088/0965-0393/18/3/034001
Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2010). Atomic scale studies of spall behavior in nanocrystalline Cu. Journal of Applied Physics, 108(11), 113518. https://doi.org/10.1063/1.3517827
Dongare, A. M., Rajendran, A. M., Lamattina, B., Brenner, D. W., & Zikry, M. A. (2010). 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. https://doi.org/10.1007/s11661-009-0113-x
Purohit, Y., Sun, L., Irving, D. L., Scattergood, R. O., & Brenner, D. W. (2010). Computational study of the impurity induced reduction of grain boundary energies in nano- and bi-crystalline Al-Pb alloys. 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
Sinnott, S. B., Heo, S. J., Brenner, D. W., Harrison, J. A., & Irving, D. L. (2010). Computer Simulation of Nanometer-Scale Indentation and Friction’. In Handbook of Nanotechnology, Third Edition (pp. 955–1012). New York: Springer.
Elkhodary, K., Lee, W., Cheeseman, B., Sun, L. P., Brenner, D. W., & Zikry, M. A. (2010). 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.
Gibson, N. M., Luo, T. J. M., Shenderova, O., Choi, Y. J., Fitzgerald, Z., & Brenner, D. W. (2010). Fluorescent dye adsorption on nanocarbon substrates through electrostatic interactions. Diamond and Related Materials, 19(2-3), 234–237. https://doi.org/10.1016/j.diamond.2009.10.005
Adiga, S. P., & Brenner, D. W. (2010). Molecular basis for neurofilament heavy chain side arm structure modulation by phosphorylation. Journal of Physical Chemistry. C, 114(12), 5410–5416. https://doi.org/10.1021/jp905671u
Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2010). Tension–compression asymmetry in nanocrystalline Cu: High strain rate vs. quasi-static deformation. Computational Materials Science, 49(2), 260–265. https://doi.org/10.1016/j.commatsci.2010.05.004

2000-2009

Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., Brenner, D. W., Elert, M., … Butler, W. T. (2009). ATOMISTIC STUDIES OF VOID-GROWTH BASED YIELD CRITERIA IN SINGLE CRYSTAL CU AT HIGH STRAIN RATES. Presented at the SHOCK COMPRESSION OF CONDENSED MATTER 2009: Proceedings of the American Physical Society Topical Group on Shock Compression of Condensed Matter. https://doi.org/10.1063/1.3295254
Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2009). Atomic scale simulations of ductile failure micromechanisms in nanocrystalline Cu at high strain rates. Physical Review. B, Condensed Matter and Materials Physics, 80(10). https://doi.org/10.1103/physrevb.80.104108
Dongare, A. M., Rajendran, A. M., LaMattina, B., Zikry, M. A., & Brenner, D. W. (2009). 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.
Gibson, N., Shenderova, O., Luo, T. J. M., Moseenkov, S., Bondar, V., Puzyr, A., … Brenner, D. W. (2009). Colloidal stability of modified nanodiamond particles. Diamond and Related Materials, 18(4), 620–626. https://doi.org/10.1016/j.diamond.2008.10.049
Shi, Y., Huang, L., & Brenner, D. W. (2009). Computational study of nanometer-scale self-propulsion enabled by asymmetric chemical catalysis. The Journal of Chemical Physics, 131(1), 014705. https://doi.org/10.1063/1.3153919
Irving, D. L., Padgett, C. W., & Brenner, D. W. (2009). 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).
Sun, L. P., Irving, D. L., Zikry, M. A., & Brenner, D. W. (2009). 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. https://doi.org/10.1016/j.actamat.2009.04.006
Elkhodary, K., Sun, L. P., Irving, D. L., Brenner, D. W., Ravichandran, G., & Zikry, M. A. (2009). 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).
Irving, D. L., Padgett, C. W., Guo, Y., Mintmire, J. W., & Brenner, D. W. (2009). Multiscale modeling of metal-metal contact dynamics under high electromagnetic stress: Timescales and mechanisms for joule melting of Al-Cu asperities. IEEE Transactions on Magnetics, 45(1), 331–335. https://doi.org/10.1109/tmag.2008.2008544
Elkhodary, K. I., Lee, W., Cheeseman, B., Sun, L., Brenner, D. W., & Zikry, M. (2009). The Effects of Precipitates and Mn-bearing Particles on the High Strain-Rate Compression of High Strength Aluminum. MRS Proceedings, 1225. https://doi.org/10.1557/proc-1225-hh04-08
Dongare, A. M., Rajendran, A., LaMattina, B., Zikry, M., & Brenner, D. W. (2008). 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. Presented at the 2008 MRS Fall Meetin. https://doi.org/10.1557/proc-1137-ee08-09-w10-09
Purohit, Y., Jang, S., Irving, D. L., Padgett, C. W., Scattergood, R. O., & Brenner, D. W. (2008). Atomistic modeling of the segregation of lead impurities to a grain boundary in an aluminum bicrystalline solid. Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing, 493(1-2), 97–100. https://doi.org/10.1016/j.msea.2007.05.128
Irving, D. L., Padgett, C. W., & Brenner, D. W. (2008). 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. https://doi.org/10.1088/0965-0393/17/1/015004
Jang, S., Purohit, Y., Irving, D. L., Padgett, C., Brenner, D., & Scattergood, R. O. (2008). Influence of Pb segregation on the deformation of nanocrystalline Al: Insights from molecular simulations. Acta Materialia, 56(17), 4750–4761. https://doi.org/10.1016/j.actamat.2008.05.024
Shi, Y. F., & Brenner, D. W. (2008). Jetting and detonation initiation in shock induced collapse of nanometer-scale voids. Journal of Physical Chemistry. C, 112(16), 6263–6270. https://doi.org/10.1021/jp7119735
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.
Crill, J. W., Irving, D., Padgett, C., Zikry, M., & Brenner, D. (2008). 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. Presented at the 2008 MRS Fall Meetin. https://doi.org/10.1557/proc-1137-ee10-15
Jang, S., Purohit, Y., Irving, D., Padgett, C., Brenner, D., & Scattergood, R. O. (2008). Molecular dynamics simulations of deformation in nanocrystalline Al-Pb alloys. Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing, 493(1-2), 53–57. https://doi.org/10.1016/j.msea.2007.05.130
Shi, Y. F., & Brenner, D. W. (2008). Molecular simulation of the influence of interface faceting on the shock sensitivity of a model plastic bonded explosive. Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 112(47), 14898–14904. https://doi.org/10.1021/jp805690w
Purohit, Y., Irving, D. L., Scattergood, R. O., & Brenner, D. W. (2008). Prediction of Energies of <100> Tilt Boundaries in Al-Pb Alloy. Materials Research Society Symposium Proceedings, 1056E, 1056–HH01-105610.
Scattergood, R. O., Koch, C. C., Murty, K. L., & Brenner, D. (2008). Strengthening mechanisms in nanocrystalline alloys. Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing, 493(1-2), 3–11. https://doi.org/10.1016/j.msea.2007.04.132
Rezvanian, O., Brown, C., Zikry, M. A., Kingon, A. I., Krim, J., Irving, D. L., & Brenner, D. W. (2008). 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. https://doi.org/10.1063/1.2953072
Hu, Y. H., Shenderova, O. A., & Brenner, D. W. (2007). [Review of Carbon nanostructures: Morphologies and properties]. Journal of Computational and Theoretical Nanoscience, 4(2), 199–221. https://doi.org/10.1166/jctn.2007.2307
Ma, J. B., Zikry, M. A., Ashamwi, W. M., & Brenner, D. W. (2007). Hierarchical modeling of nanoindentation and microstructural evolution of face-centered cubic gold aggregates. Journal of Materials Research, 22(3), 627–643. https://doi.org/10.1557/JMR.2007.0076
Brenner, D. W., Irving, D. L., Kingon, A. I., & Krim, J. (2007). Multiscale analysis of liquid lubrication trends from industrial machines to micro-electrical-mechanical systems. Langmuir, 23(18), 9253–9257. https://doi.org/10.1021/la701280k
Shi, Y., & Brenner, D. W. (2007). Simulated thermal decomposition and detonation of nitrogen cubane by molecular dynamics. The Journal of Chemical Physics, 127(13), 134503. https://doi.org/10.1063/1.2779877
Puzyr, A. P., Purtov, K. V., Shenderova, O. A., Luo, M., Brenner, D. W., & Bondar, V. S. (2007). The adsorption of aflatoxin B1 by detonation-synthesis nanodiamonds. Doklady. Biochemistry and Biophysics, 417(1), 299–301. https://doi.org/10.1134/S1607672907060026
Adiga, S. P., & Brenner, D. W. (2007). Toward designing smart nanovalves: Modeling of flow control through nanopores via the helix-coil transition of grafted polypeptide chains. Macromolecules, 40(4), 1342–1348. https://doi.org/10.1021/ma0617522
Li, Y. X., Brenner, D. W., Dong, X., & Sun, C. C. (2006). 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, Molecules, Spectroscopy, Kinetics, Environment & General Theory, 110(1), 132–140. https://doi.org/10.1021/jp054914p
Hu, Y. H., Shenderova, O. A., Hu, Z., Padgett, C. W., & Brenner, D. W. (2006). Carbon nanostructures for advanced composites. Reports on Progress in Physics, 69(6), 1847–1895. https://doi.org/10.1088/0034-4885/69/6/R05
Irving, D. L., & Brenner, D. W. (2006). Diffusion on a self-assembled monolayer: Molecular modeling of a bound plus mobile lubricant. Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 110(31), 15426–15431. https://doi.org/10.1021/jp0609840
Li, Y., & Brenner, D. W. (2006). Influence of trace precursors on mass transport and growth rate during sublimation deposition of AlN crystal. Journal of Applied Physics, 100(8), 084901. https://doi.org/10.1063/1.2357423
Abdelmaksoud, M., Lee, S. M., Padgett, C. W., Irving, D. L., Brenner, D. W., & Krim, J. (2006). 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. https://doi.org/10.1021/la061797w
Padgett, C. W., Shenderova, O., & Brenner, D. W. (2006). Thermal conductivity of diamond nanorods: Molecular simulation and scaling relations. Nano Letters, 6(8), 1827–1831. https://doi.org/10.1021/nl060588t
Padgett, C. W., & Brenner, D. W. (2005). A continuum-atomistic method for incorporating Joule heating into classical molecular dynamics simulations. Molecular Simulation, 31(11), 749–757. https://doi.org/10.1080/08927020500262614
Schall, J. D., Padgett, C. W., & Brenner, D. W. (2005). Ad hoc continuum-atomistic thermostat for modeling heat flow in molecular dynamics simulations. Molecular Simulation, 31(4), 283–288. https://doi.org/10.1080/08927020512331336898
Shenderova, O. A., Padgett, C. W., Hu, Z., & Brenner, D. W. (2005). Diamond nanorods. Journal of Vacuum Science & Technology. B, Microelectronics and Nanometer Structures, 23(6), 2457–2464. https://doi.org/10.1116/1.2122907
Adiga, S. P., & Brenner, D. W. (2005). Flow Control through Polymer-Grafted Smart Nanofluidic Channels: Molecular Dynamics Simulations. Nano Letters, 5(12), 2509–2514. https://doi.org/10.1021/nl051843x
Areshkin, D. A., Shenderova, O. A., Schall, J. D., & Brenner, D. W. (2005). Self-consistent tight binding model adapted for hydrocarbon systems. Molecular Simulation, 31(8), 585–595. https://doi.org/10.1080/08927020500044988
Areshkin, D. A., Shenderova, O. A., Schall, J. D., Adiga, S. P., & Brenner, D. W. (2004). A self-consistent tight binding model for hydrocarbon systems: application to quantum transport simulation. Journal of Physics. Condensed Matter, 16(39), 6851–6866. https://doi.org/10.1088/0953-8984/16/39/018
Schall, J. D., & Brenner, D. W. (2004). Atomistic simulation of the influence of pre-existing stress on the interpretation of nanoindentation data. Journal of Materials Research, 19(11), 3172–3180. https://doi.org/10.1557/JMR.2004.0410
Zhirnov, V. V., Shenderova, O. A., Jaeger, D. L., Tyler, T., Areshkin, D. A., Brenner, D. W., & Hren, J. J. (2004). Electron emission properties of detonation nanodiamonds. Physics of the Solid State, 46(4), 657–661. https://doi.org/10.1134/1.1711444
Areshkin, D. A., Shenderova, O. A., Adiga, S. P., & Brenner, D. W. (2004). Electronic properties of diamond clusters: self-consistent tight binding simulation. Diamond and Related Materials, 13(10), 1826–1833. https://doi.org/10.1016/j.diamond.2004.04.012
Li, Y. X., & Brenner, D. W. (2004). First principles prediction of the gas-phase precursors for AlN sublimation growth. Physical Review Letters, 92(7). https://doi.org/10.1103/physrevlett.92.075503
Padgett, C. W., & Brenner, D. W. (2004). Influence of chemisorption on the thermal conductivity of single-wall carbon nanotubes. Nano Letters, 4(6), 1051–1053. https://doi.org/10.1021/nl049645d
Brenner, D. W., Schlesser, R., Sitar, Z., Dalmau, R., Collazo, R., & Li, Y. (2004). Model for the influence of boron impurities on the morphology of AIN grown by physical vapor transport. Surface Science, 560(03-Jan), L202–206. https://doi.org/10.1016/j.susc.2004.05.003
Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2004). The atomic computer simulation of triple junctions of special tilt boundaries in nickel. Physics of Metals and Metallography, 98(4), 339–343.
Shenderova, O. A., Areshkin, D., & Brenner, D. W. (2003). Bonding and stability of hybrid diamond/nanotube structures. Molecular Simulation, 29(4), 259–268. https://doi.org/10.1080/0892702021000049691
Areshkin, D. A., Shenderova, O. A., Schall, J. D., & Brenner, D. W. (2003). Convergence acceleration scheme for self-consistent orthogonal- basis-set electronic structure methods. Molecular Simulation, 29(4), 269–286. https://doi.org/10.1080/0892702031000092197
Bachurin, D. V., Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2003). Diffusion-accomodated rigid-body translations along grain boundaries in nanostructured materials. Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing, 359(02-Jan), 247–252. https://doi.org/10.1016/s0921-5093(03)00354-x
Nazarov, A. A., Bachurin, D. V., Shenderova, O. A., & Brenner, D. W. (2003). On the origin and energy of triple junction defects due to the finite length of grain boundaries. Interface Science, 11(4), 417–424. https://doi.org/10.1023/A:1026143927269
Frankland, S. J. V., Harik, V. M., Odegard, G. M., Brenner, D. W., & Gates, T. S. (2003). The stress-strain behavior of polymer-nanotube composites from molecular dynamics simulation. Composites Science and Technology, 63(11), 1655–1661. https://doi.org/10.1016/S0266-3538(03)00059-9
Shenderova, O., Brenner, D., & Ruoff, R. S. (2003). Would diamond nanorods be stronger than fullerene nanotubes? Nano Letters, 3(6), 805–809. https://doi.org/10.1021/nl025949t
Brenner, D. W., Shenderova, O. A., Harrison, J. A., Stuart, S. J., Ni, B., & Sinnott, S. B. (2002). A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. Journal of Physics. Condensed Matter, 14(4), 783–802. https://doi.org/10.1088/0953-8984/14/4/312
Brenner, D. W., Shenderova, O. A., Areshkin, D. A., Schall, J. D., & Frankland, S. J. V. (2002). Atomic modeling of carbon-based nanostructures as a tool for developing new materials and technologies. Computer Modeling in Engineering & Sciences : CMES, 3(5), 643–673.
Shenderova, O. A., & Brenner, D. W. (2002). Atomistic simulation of grain boundaries, triple junctions and related disclinations. In Local lattice rotations and disclinations in microstructures of distorted crystalline materials: Proceedings of the International Workshop on local lattice rotations and disclinations in microstructures of distorted crystalline materials, held at Rauschenbach/Erzgebirge, April 10-14, 2000 (Solid state phenomena ; v. 87) (Vol. 87, pp. 205–213). Switzerland: Scitech; Enfield, N.H.: Distributed in the Americas by Trans Tech.
Shenderova, O. A., Zhirnov, V. V., & Brenner, D. W. (2002). Carbon nanostructures. Critical Reviews in Solid State and Materials Sciences, 27(3-4), 227–356. https://doi.org/10.1080/10408430208500497
Bernholc, J., Brenner, D., Nardelli, M. B., Meunier, V., & Roland, C. (2002). Mechanical and electrical properties of nanotubes. Annual Review of Materials Research, 32(2002), 347–375. https://doi.org/10.1146/annurev.matsci.32.112601.134925
Frankland, S. J. V., Caglar, A., Brenner, D. W., & Griebel, M. (2002). Molecular simulation of the influence of chemical cross-links on the shear strength of carbon nanotube-polymer interfaces. https://doi.org/10.1021/jp015591+
Adiga, S. P., & Brenner, D. W. (2002). Virtual molecular design of an environment-responsive nanoporous system. Nano Letters, 2(6), 567–572. https://doi.org/10.1021/nl025527j
Frankland, S. J. V., & Brenner, D. W. (2001). Hydrogen Raman shifts in carbon nanotubes from molecular dynamics simulation. Chemical Physics Letters, 334(1-3), 18–23. https://doi.org/10.1016/s0009-2614(00)01454-8
Shenderova, O. A., Lawson, B. L., Areshkin, D., & Brenner, D. W. (2001). Predicted structure and electronic properties of individual carbon nanocones and nanostructures assembled from nanocones. Nanotechnology, 12(3), 191–197. https://doi.org/10.1088/0957-4484/12/3/302
Shenderova, O. A., Brenner, D. W., Omeltchenko, A., Su, X., & Yang, L. H. (2000). Atomistic modeling of the fracture of polycrystalline diamond. Physical Review. B, Condensed Matter and Materials Physics, 61(6), 3877–3888. https://doi.org/10.1103/physrevb.61.3877
Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2000). Elastic models of symmetrical < 001 > and < 011 > tilt grain boundaries in diamond. Physical Review. B, Condensed Matter and Materials Physics, 61(2), 928–936. https://doi.org/10.1103/physrevb.61.928
Li, Y. X., Brenner, D. W., Dong, X. L., & Sun, C. C. (2000). First principles prediction of gas-phase composition and substrate temperature for diamond film growth. Molecular Simulation, 25(1-2), 41–51. https://doi.org/10.1080/08927020008044111
Schall, J. D., & Brenner, D. W. (2000). Molecular dynamics simulations of carbon nanotube rolling and sliding on graphite. Molecular Simulation, 25(1-2), 73–79. https://doi.org/10.1080/08927020008044113
Shenderova, O., Mewkill, J., & Brenner, D. W. (2000). Nanoindentation as a probe of nanoscale residual stresses: Atomistic simulation results. Molecular Simulation, 25(1/2), 81. https://doi.org/10.1080/08927020008044114
Tragler, A., Srinivasan, L., Shenderova, O., McClauren, M., & Brenner, D. W. (2000). Novel simulation tools for materials engineering education. Molecular Simulation, 25(1-2), 121–130. https://doi.org/10.1080/08927020008044116
Nazarov, A. A., Shenderova, O. A., & Brenner, D. W. (2000). On the disclination-structural unit model of grain boundaries. Materials Science & Engineering. A, Structural Materials: Properties, Microstructure and Processing, 281(1-2), 148–155. https://doi.org/10.1016/s0921-5093(99)00727-3
Shenderova, O. A., Brenner, D. W., Omeltchenko, A., Su, X., Yang, L. H., & Nazarov, A. (2000). Properties of polycrystalline diamond: Multiscale modeling approach. Molecular Simulation, 24(1-3), 197–207. https://doi.org/10.1080/08927020008024196
Brenner, D. W. (2000). The art and science of an analytic potential. Physica Status Solidi. B, Basic Solid State Physics, 217(1), 23–40. https://doi.org/10.1002/(sici)1521-3951(200001)217:1<23::aid-pssb23>3.0.co;2-n

1989-1999

Shenderova, O. A., & Brenner, D. W. (1999). Atomistic simulations of structures and mechanical properties of < 011 > tilt grain boundaries and their triple junctions in diamond. Physical Review. B, Condensed Matter and Materials Physics, 60(10), 7053–7061. https://doi.org/10.1103/physrevb.60.7053
Shenderova, O. A., Brenner, D. W., & Yang, L. H. (1999). Atomistic simulations of structures and mechanical properties of polycrystalline diamond: Symmetrical < 001 > tilt grain boundaries. Physical Review. B, Condensed Matter and Materials Physics, 60(10), 7043–7052. https://doi.org/10.1103/physrevb.60.7043
Sinnott, S. B., Shenderova, O. A., White, C. T., & Brenner, D. W. (1999). Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations (vol 36, pg 1, 1998). Carbon, 37(2), 347.
Srivastava, D., Brenner, D. W., Schall, J. D., Ausman, K. D., Yu, M. F., & Ruoff, R. S. (1999). Predictions of enhanced chemical reactivity at regions of local conformational strain on carbon nanotubes: Kinky chemistry. Journal of Physical Chemistry. B, Condensed Matter, Materials, Surfaces, Interfaces & Biophysical, 103(21), 4330–4337. https://doi.org/10.1021/jp990882s
Sinnott, S. B., Shenderova, O. A., White, C. T., & Brenner, D. W. (1998). Mechanical properties of nanotubule fibers and composites determined from theoretical calculations and simulations. Carbon, 36(1-2), 1–9. https://doi.org/10.1016/s0008-6223(97)00144-9
Shenderova, O. A., Brenner, D. W., Nazarov, A. A., Romanov, A. E., & Yang, L. H. (1998). Multiscale modeling approach for calculating grain-boundary energies from first principles. Physical Review. B, Condensed Matter and Materials Physics, 57(6), R3181–3184. https://doi.org/10.1103/physrevb.57.r3181
Brenner, D. W., Schall, J. D., Mewkill, J. P., Shenderova, O. A., & Sinnott, S. B. (1998). Virtual design and analysis of nanometer-scale sensor and device components. Journal of the British Interplanetary Society, 51(1998), 137–144.
Sinnott, S. B., Colton, R. J., White, C. T., Shenderova, O. A., Brenner, D. W., & Harrison, J. A. (1997). Atomistic simulations of the nanometer-scale indentation of amorphous-carbon thin films. Journal of Vacuum Science & Technology. A, Vacuum, Surfaces, and Films, 15(3 pt.1), 936–940. https://doi.org/10.1116/1.580782
Brenner, D. W., White, C. T., Elert, M. L., & Walker, F. E. (1989). Chemical model for intrinsic detonation velocities. International Journal of Quantum Chemistry, 36(S23), 333–337. https://doi.org/10.1002/qua.560360836