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Publications 1999 2018

  • 35 h-Index
  • 111 Article
  • 14 Conference contribution
  • 2 Review article
  • 1 Chapter
2007

Multiscale modeling in automobile materials research: For engines, door panels and fuel cells

Qi, Y. 2007 ACS National Meeting Book of Abstracts.

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

Automobile materials
Aluminum
Fuel cells
Engines
Grain boundary sliding
27 Citations

Origin of static friction and its relationship to adhesion at the atomic scale

Zhang, Q., Qi, Y., Hector, L. G., Cagin, T. & Goddard, W. A. Apr 27 2007 In : Physical Review B - Condensed Matter and Materials Physics. 75, 14, 144114

Research output: Contribution to journalArticle

static friction
adhesion
Adhesion
Friction
Potential energy
29 Citations

Partial-mediated slips in nanocrystalline Ni at high strain rate

Wu, X. L., Qi, Y. & Zhu, Y. T. 2007 In : Applied Physics Letters. 90, 22, 221911

Research output: Contribution to journalArticle

strain rate
slip
molecular dynamics
twinning
simulation
25 Citations

Planar stacking effect on elastic stability of hexagonal boron nitride

Qi, Y. & Hector, L. G. 2007 In : Applied Physics Letters. 90, 8, 081922

Research output: Contribution to journalArticle

boron nitrides
damping
elastic properties
plots
charge transfer
2006
16 Citations

Aluminum-silicon interfaces and nanocomposites: A molecular dynamics study

Ward, D. K., Curtin, W. A. & Qi, Y. Jul 2006 In : Composites Science and Technology. 66, 9, p. 1148-1158 11 p.

Research output: Contribution to journalArticle

Silicon
Aluminum
Polycrystals
Molecular dynamics
Nanocomposites
99 Citations

Atmospheric effects on the adhesion and friction between non-hydrogenated diamond-like carbon (DLC) coating and aluminum - A first principles investigation

Qi, Y., Konca, E. & Alpas, A. T. Aug 1 2006 In : Surface Science. 600, 15, p. 2955-2965 11 p.

Research output: Contribution to journalArticle

atmospheric effects
Diamond
Aluminum
Diamonds
adhesion
42 Citations

Mechanical behavior of aluminum-silicon nanocomposites: A molecular dynamics study

Ward, D. K., Curtin, W. A. & Qi, Y. Oct 2006 In : Acta Materialia. 54, 17, p. 4441-4451 11 p.

Research output: Contribution to journalArticle

Silicon
Aluminum
Molecular dynamics
Nanocomposites
Polycrystals

Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes

Wescott, J. T., Qi, Y., Subramanian, L. & Capehart, T. W. 2006 Materials Research Society Symposium Proceedings. Vol. 885, p. 45-50 6 p.

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

Membranes
Acids
Fluorocarbons
Mean field theory
Water
124 Citations

Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes

Wescott, J. T., Qi, Y., Subramanian, L. & Weston Capehart, T. Apr 7 2006 In : Journal of Chemical Physics. 124, 13, 134702

Research output: Contribution to journalArticle

membranes
Membranes
Water content
acids
Fluorocarbons
2005
34 Citations

A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1)

Qi, Y., Hector, L. G., Ooi, N. & Adams, J. B. May 1 2005 In : Surface Science. 581, 2-3, p. 155-168 14 p.

Research output: Contribution to journalArticle

Graphite
adhesives
Adhesives
adhesion
Adhesion
38 Citations

Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces

Zhang, Q., Qi, Y., Hector, L. G., Çaǧin, T. & Goddard, W. A. Jul 15 2005 In : Physical Review B - Condensed Matter and Materials Physics. 72, 4, 045406

Research output: Contribution to journalArticle

kinetic friction
sliding
Friction
Kinetics
simulation
2004
76 Citations
Diamond
Aluminum
adhesives
Diamonds
Adhesives
156 Citations

Adhesion and nonwetting-wetting transition in the Al/α-Al 2O3 interface

Zhang, Q., Çaǧin, T., Van Duin, A., Goddard, W. A., Qi, Y. & Hector, L. G. Jan 2004 In : Physical Review B - Condensed Matter and Materials Physics. 69, 4, p. 454231-4542311 4088081 p., 045423

Research output: Contribution to journalArticle

wetting
Wetting
adhesion
Adhesion
Liquids
2003
36 Citations

Hydrogen effect on adhesion and adhesive transfer at aluminum/diamond interfaces

Qi, Y. & Hector, L. G. Nov 2003 In : Physical Review B - Condensed Matter and Materials Physics. 68, 20, p. 2014031-2014034 4 p., 201403

Research output: Contribution to journalArticle

Diamond
Aluminum
adhesives
Hydrogen
Diamonds
2002
46 Citations

Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

Qi, Y., Cheng, Y. T., Çaǧin, T. & Goddard, W. A. Aug 15 2002 In : Physical Review B - Condensed Matter and Materials Physics. 66, 8, p. 854201-854207 7 p., 085420

Research output: Contribution to journalArticle

Molecular dynamics
Anisotropy
friction
Friction
molecular dynamics
1 Citations

Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies

Qi, Y., Cheng, Y. T., Çağin, T. & Goddard, W. A. Jan 1 2002 In : Physical Review B - Condensed Matter and Materials Physics. 66, 8, p. 1-7 7 p.

Research output: Contribution to journalArticle

Molecular dynamics
Anisotropy
friction
Friction
molecular dynamics
2001
2 Citations

First principles multiscale modeling of physico-chemical aspects of tribology

Goddard, W. A., Cagin, T., Qi, Y., Zhou, Y. & Che, J. 2001 In : Tribology Series. 39, p. 15-33 19 p.

Research output: Contribution to journalArticle

Quantum theory
Tribology
Plasticity
Molecular dynamics
Continuum mechanics
21 Citations

Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni

Qi, Y., Strachan, A., Cagin, T. & Goddard, W. A. Jul 15 2001 In : Materials Science and Engineering A. 309-310, p. 156-159 4 p.

Research output: Contribution to journalArticle

Screw dislocations
screw dislocations
Nickel
slip
nickel
300 Citations

Melting and crystallization in Ni nanoclusters: The mesoscale regime

Qi, Y., Çain, T., Johnson, W. L. & Goddard, W. A. Jul 1 2001 In : Journal of Chemical Physics. 115, 1, p. 385-394 10 p.

Research output: Contribution to journalArticle

Nanoclusters
Crystallization
nanoclusters
Nickel
Melting
4 Citations

Molecular dynamics simulations of supercooled liquid metals and glasses

Lee, H. J., Qi, Y., Strachan, A., Cagin, T., Goddard, W. A. & Johnson, W. L. 2001 Materials Research Society Symposium - Proceedings. Inoue, A., Yavari, A. R., Johnson, W. & Dauskardt, R. (eds.). Vol. 644

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

Liquid metals
Molecular dynamics
Glass
Computer simulation
Liquids

Molecular dynamics simulations of supercooled liquid metals and glasses

Lee, H. J., Qi, Y., Strachan, A., Cagin, T., Goddard, W. A. & Johnson, W. L. 2001 In : Materials Research Society Symposium - Proceedings. 644, p. L2.3.1-L2.3.6

Research output: Contribution to journalArticle

liquid metals
Liquid metals
Molecular dynamics
molecular dynamics
Glass
2 Citations

MPiSIM: Massively parallel simulation tool for metallic system

Qi, Y., Çain, T. & Goddard, W. A. 2001 In : Journal of Computer-Aided Materials Design. 8, 2-3, p. 185-192 8 p.

Research output: Contribution to journalArticle

Decomposition
Molecular dynamics
60 Citations

Viscosities of liquid metal alloys from nonequilibrium molecular dynamics

Qi, Y., Çain, T., Kimura, Y. & Goddard, W. A. 2001 In : Journal of Computer-Aided Materials Design. 8, 2-3, p. 233-243 11 p.

Research output: Contribution to journalArticle

Viscosity of liquids
Liquid metals
Molecular dynamics
Viscosity
Shear deformation
1999
46 Citations

Calculation of mechanical, thermodynamic and transport properties of metallic glass formers

Cagm, T., Kimura, Y., Yue, Q., Li, H., Ikeda, H., Johnson, W. L. & Goddard, W. A. 1999 Materials Research Society Symposium - Proceedings. Materials Research Society, Vol. 554, p. 43-48 6 p.

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

Binary alloys
Metallic glass
Transport properties
Liquid Crystals
Thermodynamic properties
19 Citations

Computational materials chemistry at the nanoscale

Çaǧin, T., Che, J., Qi, Y., Zhou, Y., Demiralp, E., Gao, G. & Goddard, W. A. 1999 In : Journal of Nanoparticle Research. 1, 1, p. 51-69 19 p.

Research output: Contribution to journalArticle

wear inhibitors
Chemistry
Nanowires
Molecular dynamics
nanowires
3 Citations

Deformation behavior of FCC crystalline metallic nanowires under high strain rates

Qi, Y., Dceda, H., Cagin, T., Samwer, K., Johnson, W. L. & Goddard, W. A. 1999 Materials Research Society Symposium - Proceedings. Materials Research Society, Vol. 554, p. 367-372 6 p.

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

Nanowires
Strain rate
Crystalline materials
Crystals
Tensile strain
209 Citations

Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni

Qi, Y., Çaǧin, T., Kimura, Y. & Goddard, W. A. 1999 In : Physical Review B - Condensed Matter and Materials Physics. 59, 5, p. 3527-3533 7 p.

Research output: Contribution to journalArticle

liquid metals
Crystallization
Liquid metals
Molecular dynamics
crystallization
245 Citations

Strain rate induced amorphization in metallic nanowires

Ikeda, H., Qi, Y., Çagin, T., Samwer, K., Johnson, W. L. & Goddard, W. A. Apr 5 1999 In : Physical Review Letters. 82, 14, p. 2900-2903 4 p.

Research output: Contribution to journalArticle

amorphous materials
strain rate
nanowires
radial distribution
elastic properties