Find Research Output

Search concepts
Selected Filters

Publication Year

  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2013
  • 2012
  • 2011

Author

  • Susan B. Sinnott
2016

Thermal transport at (001) twist grain boundaries in UO2

Deng, B., Chernatynskiy, A., Sinnott, S. B. & Phillpot, S. R., Oct 1 2016, In : Journal of Nuclear Materials. 479, p. 167-173 7 p.

Research output: Contribution to journalArticle

4 Scopus citations
2015

An ab initio investigation of the effect of alloying elements on the elastic properties and magnetic behavior of Ni3Al

Kumar, A., Chernatynskiy, A., Hong, M., Phillpot, S. R. & Sinnott, S. B., Apr 15 2015, In : Computational Materials Science. 101, p. 39-46 8 p.

Research output: Contribution to journalArticle

14 Scopus citations

Anisotropy in oxidation of zirconium surfaces from density functional theory calculations

Chiang, T. W., Chernatynskiy, A., Noordhoek, M. J., Sinnott, S. B. & Phillpot, S. R., Feb 15 2015, In : Computational Materials Science. 98, p. 112-116 5 p.

Research output: Contribution to journalArticle

10 Scopus citations

Charge optimized many-body (COMB) potential for Al2O3 materials, interfaces, and nanostructures

Choudhary, K., Liang, T., Chernatynskiy, A., Phillpot, S. R. & Sinnott, S. B., Aug 5 2015, In : Journal of Physics Condensed Matter. 27, 30, 305004.

Research output: Contribution to journalArticle

14 Scopus citations

Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases

Kumar, A., Chernatynskiy, A., Liang, T., Choudhary, K., Noordhoek, M. J., Cheng, Y. T., Phillpot, S. R. & Sinnott, S. B., Aug 26 2015, In : Journal of Physics Condensed Matter. 27, 33, 336302.

Research output: Contribution to journalArticle

5 Scopus citations

Charge optimized many-body potential for aluminum

Choudhary, K., Liang, T., Chernatynskiy, A., Lu, Z., Goyal, A., Phillpot, S. R. & Sinnott, S. B., Jan 14 2015, In : Journal of Physics Condensed Matter. 27, 1, 015003.

Research output: Contribution to journalArticle

12 Scopus citations

Combined Experimental and Computational Methods Reveal the Evolution of Buried Interfaces during Synthesis of Ferroelectric Thin Films

Jones, J. L., LeBeau, J. M., Nikkel, J., Oni, A. A., Dycus, J. H., Cozzan, C., Lin, F. Y., Chernatynskiy, A., Nino, J. C., Sinnott, S. B., Mhin, S., Brennecka, G. L. & Ihlefeld, J., Jul 1 2015, In : Advanced Materials Interfaces. 2, 10, 1500181.

Research output: Contribution to journalArticle

10 Scopus citations

Computational discovery of lanthanide doped and Co-doped Y3Al5O12 for optoelectronic applications

Choudhary, K., Chernatynskiy, A., Mathew, K., Bucholz, E. W., Phillpot, S. R., Sinnott, S. B. & Hennig, R. G., Sep 14 2015, In : Applied Physics Letters. 107, 11, 112109.

Research output: Contribution to journalArticle

7 Scopus citations

Computational Materials Science: Preface

Sinnott, S. B., Apr 1 2015, In : Computational Materials Science. 100, PB, 1 p.

Research output: Contribution to journalEditorial

Deformation processes in polycrystalline Zr by molecular dynamics simulations

Lu, Z., Noordhoek, M. J., Chernatynskiy, A., Sinnott, S. B. & Phillpot, S. R., Jul 1 2015, In : Journal of Nuclear Materials. 462, p. 147-159 13 p.

Research output: Contribution to journalArticle

13 Scopus citations

Effect of pores and He bubbles on the thermal transport properties of UO2 by molecular dynamics simulation

Lee, C. W., Chernatynskiy, A., Shukla, P., Stoller, R. E., Sinnott, S. B. & Phillpot, S. R., Jan 2015, In : Journal of Nuclear Materials. 456, p. 253-259 7 p.

Research output: Contribution to journalArticle

16 Scopus citations

Effect of Temperature on the Friction and Wear of PTFE by Atomic-Level Simulation

Barry, P. R., Chiu, P. Y., Perry, S. S., Sawyer, W. G., Sinnott, S. B. & Phillpot, S. R., Jun 28 2015, In : Tribology Letters. 58, 3, 50.

Research output: Contribution to journalArticle

14 Scopus citations

Erratum: Charge optimized many-body (COMB) potential for dynamical simulation of Ni-Al phases (J. Phys: Condens. Matter (2015) 27 (336302))

Kumar, A., Chernatynskiy, A., Liang, T., Choudhary, K., Noordhoek, M. J., Cheng, Y. T., Phillpot, S. R. & Sinnott, S. B., Nov 12 2015, In : Journal of Physics Condensed Matter. 27, 47, 479501.

Research output: Contribution to journalComment/debate

1 Scopus citations

Large area strain analysis using scanning transmission electron microscopy across multiple images

Oni, A. A., Sang, X., Raju, S. V., Dumpala, S., Broderick, S., Kumar, A., Sinnott, S. B., Saxena, S., Rajan, K. & Lebeau, J. M., Jan 5 2015, In : Applied Physics Letters. 106, 1, 011601.

Research output: Contribution to journalArticle

11 Scopus citations

Mapping Chemical Selection Pathways for Designing Multicomponent Alloys: An informatics framework for materials design

Srinivasan, S., Broderick, S. R., Zhang, R., Mishra, A., Sinnott, S. B., Saxena, S. K., LeBeau, J. M. & Rajan, K., Dec 18 2015, In : Scientific reports. 5, 17960.

Research output: Contribution to journalArticle

14 Scopus citations

Nanoindentation of Zr by molecular dynamics simulation

Lu, Z., Chernatynskiy, A., Noordhoek, M. J., Sinnott, S. B. & Phillpot, S. R., Dec 1 2015, In : Journal of Nuclear Materials. 467, p. 742-757 16 p.

Research output: Contribution to journalArticle

14 Scopus citations

Simulating an applied voltage in molecular dynamics using charge optimized many body (COMB3) potential

Antony, A. C., Akhade, S. A., Liang, T., Janik, M. J., Maranas, J. K. & Sinnott, S. B., Jan 1 2015, Batteries - Theory, Modeling, and Simulation. Van der Ven, A., Balbuena, P. B. & Qi, Y. (eds.). 1 ed. Electrochemical Society Inc., p. 103-105 3 p. (ECS Transactions; vol. 69, no. 1).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

3 Scopus citations
2014

A charge optimized many-body (comb) potential for titanium and titania

Cheng, Y. T., Shan, T. R., Liang, T., Behera, R. K., Phillpot, S. R. & Sinnott, S. B., Aug 6 2014, In : Journal of Physics Condensed Matter. 26, 31, 315007.

Research output: Contribution to journalArticle

21 Scopus citations

A charge optimized many-body potential for titanium nitride (TiN)

Cheng, Y. T., Liang, T., Martinez, J. A., Phillpot, S. R. & Sinnott, S. B., Jul 2 2014, In : Journal of Physics Condensed Matter. 26, 26, 265004.

Research output: Contribution to journalArticle

12 Scopus citations

A mechanism for TiO2 formation on stepped TiN(001) from first-principles calculations

Hong, M., Lee, D. H., Phillpot, S. R. & Sinnott, S. B., Jan 9 2014, In : Journal of Physical Chemistry C. 118, 1, p. 384-388 5 p.

Research output: Contribution to journalArticle

5 Scopus citations

Cu cluster deposition on ZnO 10 1 ̄ 0: Morphology and growth mode predicted from molecular dynamics simulations

Cheng, Y. T., Liang, T., Nie, X., Choudhary, K., Phillpot, S. R., Asthagiri, A. & Sinnott, S. B., Mar 1 2014, In : Surface Science. 621, p. 109-116 8 p.

Research output: Contribution to journalArticle

15 Scopus citations

Defect engineering of BiI3 single crystals: Enhanced electrical and radiation performance for room temperature gamma-ray detection

Han, H., Hong, M., Gokhale, S. S., Sinnott, S. B., Jordan, K., Baciak, J. E. & Nino, J. C., Feb 13 2014, In : Journal of Physical Chemistry C. 118, 6, p. 3244-3250 7 p.

Research output: Contribution to journalArticle

42 Scopus citations

Direct lattice parameter measurements using HAADF-STEM

Oni, A. A., Sang, X., Kumar, A., Raju, S. V., Srinivasan, S., Sinnott, S., Saxena, S., Rajan, K. & Lebeau, J. M., Aug 1 2014, In : Microscopy and Microanalysis. 20, 3, p. 1050-1051 2 p.

Research output: Contribution to journalConference article

Interaction between voids and grain boundaries in UO2 by molecular-dynamics simulation

Chiang, T. W., Chernatynskiy, A., Sinnott, S. B. & Phillpot, S. R., May 1 2014, In : Journal of Nuclear Materials. 448, 1-3, p. 53-61 9 p.

Research output: Contribution to journalArticle

6 Scopus citations

Mechanisms of Zr surface corrosion determined via molecular dynamics simulations with charge-optimized many-body (COMB) potentials

Noordhoek, M. J., Liang, T., Chiang, T. W., Sinnott, S. B. & Phillpot, S. R., Sep 2014, In : Journal of Nuclear Materials. 452, 1-3, p. 285-295 11 p.

Research output: Contribution to journalArticle

18 Scopus citations

Molecular dynamics simulations of CO2 reduction on Cu(111) and Cu/ZnO(101̄0) using charge optimized many body potentials

Liang, T., Cheng, Y. T., Nie, X., Luo, W., Asthagiri, A., Janik, M. J., Andrews, E., Flake, J. & Sinnott, S. B., Jul 5 2014, In : Catalysis Communications. 52, p. 84-87 4 p.

Research output: Contribution to journalArticle

14 Scopus citations

Role of atomistic simulations in understanding fission product accommodation in ceramic nuclear fuel

Sinnott, S. B. & Uberuaga, B. P., Mar 1 2014, American Ceramic Society Bulletin, 93, 2, p. 28-32 5 p.

Research output: Contribution to specialist publicationArticle

1 Scopus citations

Role of cyberinfrastructure in educating the next generation of computational materials scientists

Sinnott, S. B. & Phillpot, S. R., Dec 1 2014, In : Integrating Materials and Manufacturing Innovation. 3, 1, p. 85-89 5 p.

Research output: Contribution to journalReview article

Open Access
1 Scopus citations

Synthesis, characterization, and computation of catalysts at the center for atomic-level catalyst design

Spivey, J. J., Krishna, K. S., Kumar, C. S. S. R., Dooley, K. M., Flake, J. C., Haber, L. H., Xu, Y., Janik, M. J., Sinnott, S. B., Cheng, Y. T., Liang, T., Sholl, D. S., Manz, T. A., Diebold, U., Parkinson, G. S., Bruce, D. A. & De Jongh, P., Sep 4 2014, In : Journal of Physical Chemistry C. 118, 35, p. 20043-20069 27 p.

Research output: Contribution to journalArticle

12 Scopus citations

Temperature-driven band inversion in Pb0.77Sn0.23Se: Optical and Hall effect studies

Anand, N., Buvaev, S., Hebard, A. F., Tanner, D. B., Chen, Z., Li, Z., Choudhary, K., Sinnott, S. B., Gu, G. & Martin, C., Dec 23 2014, In : Physical Review B - Condensed Matter and Materials Physics. 90, 23, 235143.

Research output: Contribution to journalArticle

5 Scopus citations
2013

A charge-optimized many-body potential for the U-UO2-O 2 system

Li, Y., Liang, T., Sinnott, S. B. & Phillpot, S. R., Dec 18 2013, In : Journal of Physics Condensed Matter. 25, 50, 505401.

Research output: Contribution to journalArticle

17 Scopus citations

Atomic-scale quantification of the chemical modification of polystyrene through S, SC, and SH deposition from molecular dynamics simulations

Choudhary, K., Hill, L. B., Glosser, C., Kemper, T. W., Bucholz, E. W. & Sinnott, S. B., Jun 13 2013, In : Journal of Physical Chemistry C. 117, 23, p. 12103-12110 8 p.

Research output: Contribution to journalArticle

1 Scopus citations

Charge-optimized many-body (COMB) potential for zirconium

Noordhoek, M. J., Liang, T., Lu, Z., Shan, T. R., Sinnott, S. B. & Phillpot, S. R., Jul 15 2013, In : Journal of Nuclear Materials. 441, 1-3, p. 274-279 6 p.

Research output: Contribution to journalArticle

20 Scopus citations

Classical atomistic simulations of surfaces and heterogeneous interfaces with the charge-optimized many body (COMB) potentials

Liang, T., Shan, T. R., Cheng, Y. T., Devine, B. D., Noordhoek, M., Li, Y., Lu, Z., Phillpot, S. R. & Sinnott, S. B., Sep 2013, In : Materials Science and Engineering R: Reports. 74, 9, p. 255-279 25 p.

Research output: Contribution to journalReview article

104 Scopus citations

Computational investigation of the mechanical and tribological responses of amorphous carbon nanoparticles

Bucholz, E. W. & Sinnott, S. B., Feb 21 2013, In : Journal of Applied Physics. 113, 7, 073509.

Research output: Contribution to journalArticle

3 Scopus citations

Effects of edge dislocations on thermal transport in UO2

Deng, B., Chernatynskiy, A., Shukla, P., Sinnott, S. B. & Phillpot, S. R., Jan 7 2013, In : Journal of Nuclear Materials. 434, 1-3, p. 203-209 7 p.

Research output: Contribution to journalArticle

30 Scopus citations

Fitting empirical potentials: Challenges and methodologies

Martinez, J. A., Yilmaz, D., Liang, T., Sinnott, S. B. & Phillpot, S. R., Jan 1 2013, In : Current Opinion in Solid State and Materials Science. 17, 6, p. 263-270 8 p.

Research output: Contribution to journalReview article

28 Scopus citations

Growth and structure of Cu and Au on the nonpolar ZnO(101̄0) surface: STM, XPS, and DFT studies

Patterson, M. C., Nie, X., Wang, F., Kurtz, R. L., Sinnott, S. B., Asthagiri, A. & Sprunger, P. T., Sep 12 2013, In : Journal of Physical Chemistry C. 117, 36, p. 18386-18397 12 p.

Research output: Contribution to journalArticle

16 Scopus citations
5 Scopus citations

NSF cyberinfrastructures: A new paradigm for advancing materials simulation

Tadmor, E. B., Elliott, R. S., Phillpot, S. R. & Sinnott, S. B., Dec 2013, In : Current Opinion in Solid State and Materials Science. 17, 6, p. 298-304 7 p.

Research output: Contribution to journalReview article

15 Scopus citations

Reactive potentials for advanced atomistic simulations

Liang, T., Shin, Y. K., Cheng, Y. T., Yilmaz, D. E., Vishnu, K. G., Verners, O., Zou, C., Phillpot, S. R., Sinnott, S. B. & Van Duin, A. C. T., Jul 1 2013, In : Annual Review of Materials Research. 43, p. 109-129 21 p.

Research output: Contribution to journalReview article

102 Scopus citations

Role of electronic effects on the incorporation of Cr at a Σ5 grain boundary in UO2

Hong, M., Uberuaga, B. P., Andersson, D. A., Stanek, C. R., Phillpot, S. R. & Sinnott, S. B., Jun 24 2013, In : Computational Materials Science. 78, p. 29-33 5 p.

Research output: Contribution to journalArticle

3 Scopus citations

Segregation of ruthenium to edge dislocations in uranium dioxide

Goyal, A., Rudzik, T., Deng, B., Hong, M., Chernatynskiy, A., Sinnott, S. B. & Phillpot, S. R., Jun 24 2013, In : Journal of Nuclear Materials. 441, 1-3, p. 96-102 7 p.

Research output: Contribution to journalArticle

7 Scopus citations

Sixty years of diversity

Aydil, E. S., Sinnott, S. B. & Burkett, S. L., Sep 1 2013, In : Journal of Vacuum Science and Technology A: Vacuum, Surfaces and Films. 31, 5, 050401.

Research output: Contribution to journalEditorial

Structural effects on mechanical response of MoS2 nanostructures during compression

Bucholz, E. W. & Sinnott, S. B., Jul 21 2013, In : Journal of Applied Physics. 114, 3, 034308.

Research output: Contribution to journalArticle

3 Scopus citations

Surface diffusion on SrTiO3 (100): A temperature accelerated dynamics and first principles study

Hong, M., Wohlwend, J. L., Behera, R. K., Phillpot, S. R., Sinnott, S. B. & Uberuaga, B. P., Nov 1 2013, In : Surface Science. 617, p. 237-241 5 p.

Research output: Contribution to journalArticle

7 Scopus citations

The role of charge and ionic radius on fission product segregation to a model UO2 grain boundary

Hong, M., Uberuaga, B. P., Phillpot, S. R., Andersson, D. A., Stanek, C. R. & Sinnott, S. B., Apr 7 2013, In : Journal of Applied Physics. 113, 13, 134902.

Research output: Contribution to journalArticle

18 Scopus citations
2012

Acetylene ion enhanced bonding of PbS nanoparticles to quaterthiophene in thin films

Pleticha, F. D., Lee, D., Sinnott, S. B., Bolotin, I. L., Majeski, M. W. & Hanley, L., Oct 18 2012, In : Journal of Physical Chemistry C. 116, 41, p. 21693-21698 6 p.

Research output: Contribution to journalArticle

3 Scopus citations

Atomistic simulations of the adsorption and migration barriers of Cu adatoms on ZnO surfaces using COMB potentials

Cheng, Y. T., Shan, T. R., Devine, B., Lee, D., Liang, T., Hinojosa, B. B., Phillpot, S. R., Asthagiri, A. & Sinnott, S. B., Aug 1 2012, In : Surface Science. 606, 15-16, p. 1280-1288 9 p.

Research output: Contribution to journalArticle

25 Scopus citations