Publications 1999 2017

  • 34 h-Index
  • 104 Article
  • 14 Conference contribution
  • 1 Chapter
  • 1 Review article
2006
117 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: Research - peer-reviewArticle

membranes
acids
simulation
Membranes
perfluorosulfonic acid
2005
33 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: Research - peer-reviewArticle

adhesives
adhesion
graphite
Graphite
Adhesives
35 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: Research - peer-reviewArticle

kinetic friction
sliding
simulation
Friction
Kinetics
2004
69 Citations
Diamond
Aluminum
Adhesives
Adhesion
Diamonds
142 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: Research - peer-reviewArticle

Wetting
Adhesion
Liquids
wetting
adhesion
2003
34 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: Research - peer-reviewArticle

Diamond
Aluminum
Hydrogen
Adhesives
Adhesion
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: Research - peer-reviewArticle

friction
molecular dynamics
anisotropy
Molecular dynamics
Anisotropy

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: Research - peer-reviewArticle

friction
molecular dynamics
anisotropy
Molecular dynamics
Anisotropy
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: Research - peer-reviewArticle

Quantum theory
Tribology
Plasticity
Molecular dynamics
Metals
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: Research - peer-reviewArticle

screw dislocations
slip
nickel
simulation
energy
293 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: Research - peer-reviewArticle

Nanoclusters
Crystallization
Nickel
Melting
Atoms
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: ResearchConference 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: Research - peer-reviewArticle

liquid metals
molecular dynamics
glass
simulation
Liquid metals
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: Research - peer-reviewArticle

Decomposition
Molecular dynamics
48 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: Research - peer-reviewArticle

Viscosity of liquids
Liquid metals
Molecular dynamics
Viscosity
Temperature
1999
41 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: ResearchConference contribution

Binary alloys
Metallic glass
Transport properties
Thermodynamic properties
Glass
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: Research - peer-reviewArticle

nanowires
chemistry
molecular dynamics
simulation
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: ResearchConference contribution

Nanowires
Strain rate
Crystalline materials
Crystals
Tensile strain
201 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: Research - peer-reviewArticle

liquid metals
crystallization
molecular dynamics
glass
simulation
237 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: Research - peer-reviewArticle

amorphous materials
strain rate
nanowires
radial distribution
elastic properties