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Found 134 results

Author Title Type [ Year

]

1999

Y. Qi, Cagin, T., Kimura, Y., and Goddard, W. A., “Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni”, Physical Review B-Condensed Matter, vol. 59, pp. 3527–3533, 1999.

H. Ikeda, Qi, Y., Cagin, T., Samwer, K., Johnson, W. L., and Goddard, W. A., “Strain rate induced amorphization in metallic nanowires”, Physical Review Letters, vol. 82, pp. 2900–2903, 1999.

2001

W. A. Goddard, Cagin, T., Qi, Y., Zhou, Y., and Che, J., “First principles multiscale modeling of physico-chemical aspects of tribology”, Tribology Series, vol. 39, pp. 15–33, 2001.

Y. Qi, Strachan, A., Cagin, T., and Goddard, W. A., “Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni”, Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, vol. 309-310, pp. 156–159, 2001.

Y. Qi, Çain, T., Johnson, W. L., and Goddard, W. A., “Melting and crystallization in Ni nanoclusters: The mesoscale regime”, Journal of Chemical Physics, vol. 115, pp. 385–394, 2001.

Y. Qi, Çain, T., and Goddard, W. A., “MPiSIM: Massively parallel simulation tool for metallic system”, Journal of Computer-Aided Materials Design, vol. 8, pp. 185–192, 2001.

Y. Qi, Çain, T., Kimura, Y., and Goddard, W. A., “Viscosities of liquid metal alloys from nonequilibrium molecular dynamics”, Journal of Computer-Aided Materials Design, vol. 8, pp. 233–243, 2001.

2002

Y. Qi, Cheng, Y. Tse, Cagin, T., and Goddard, W. A., “Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies”, Physical Review B-Condensed Matter, vol. 66, pp. 854201–854207, 2002.

2003

Y. Qi and Hector, L. G., “Hydrogen effect on adhesion and adhesive transfer at aluminum/diamond interfaces”, Physical Review B-Condensed Matter, vol. 68, pp. 2014031–2014034, 2003.

2004

Y. Qi and Hector, L. G., “Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study”, Physical Review B-Condensed Matter, vol. 69, 2004.

Q. Zhang, Cagin, T., Van Duin, A., Goddard, W. A., Qi, Y., and Hector, L. G., “Adhesion and nonwetting-wetting transition in the Al/α-Al 2O3 interface”, Physical Review B-Condensed Matter, vol. 69, pp. 454231–4542311, 2004.

2005

Q. Zhang, Qi, Y., Hector, L. G., Cagin, T., and Goddard, W. A., “Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces”, Physical Review B-Condensed Matter, vol. 72, 2005.

Y. Qi, Hector, L. G., Ooi, N., and Adams, J. B., “A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1)”, Surface Science, vol. 581, pp. 155–168, 2005.

2006

D. K. Ward, Curtin, W. A., and Qi, Y., “Aluminum-silicon interfaces and nanocomposites: A molecular dynamics study”, Composites Science and Technology, vol. 66, pp. 1148–1158, 2006.

Y. Qi, Konca, E., and Alpas, A. T., “Atmospheric effects on the adhesion and friction between non-hydrogenated diamond-like carbon (DLC) coating and aluminum - A first principles investigation”, Surface Science, vol. 600, pp. 2955–2965, 2006.

D. K. Ward, Curtin, W. A., and Qi, Y., “Mechanical behavior of aluminum-silicon nanocomposites: A molecular dynamics study”, Acta Materialia, vol. 54, pp. 4441–4451, 2006.

J. T. Wescott, Qi, Y., Subramanian, L., and T. Capehart, W., “Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes”, Journal of Chemical Physics, vol. 124, 2006.

2007

Y. Qi and Mishra, R. K., “Ab initio study of the effect of solute atoms on the stacking fault energy in aluminum”, Physical Review B-Condensed Matter, vol. 75, 2007.

C. Campañá, Müser, M. H., Denniston, C., Qi, Y., and Perry, T. A., “Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics”, Journal of Applied Physics, vol. 102, 2007.

Y. Qi and Krajewski, P. E., “Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation”, Acta Materialia, vol. 55, pp. 1555–1563, 2007.

Q. Zhang, Qi, Y., Hector, L. G., Cagin, T., and Goddard, W. A., “Origin of static friction and its relationship to adhesion at the atomic scale”, Physical Review B-Condensed Matter, vol. 75, 2007.

X. L. Wu, Qi, Y., and Zhu, Y. T., “Partial-mediated slips in nanocrystalline Ni at high strain rate”, Applied Physics Letters, vol. 90, 2007.

Y. Qi and Hector, L. G., “Planar stacking effect on elastic stability of hexagonal boron nitride”, Applied Physics Letters, vol. 90, 2007.

2008

A. Noreyan, Qi, Y., and Stoilov, V., “Critical shear stresses at aluminum-silicon interfaces”, Acta Materialia, vol. 56, pp. 3461–3469, 2008.

X. Xiao, Sheldon, B. W., Qi, Y., and Kothari, A. K., “Intrinsic stress evolution in nanocrystalline diamond thin films with deposition temperature”, Applied Physics Letters, vol. 92, 2008.

H. Guo, Qi, Y., and Li, X., “Predicting the hydrogen pressure to achieve ultralow friction at diamond and diamondlike carbon surfaces from first principles”, Applied Physics Letters, vol. 92, 2008.

2009

J. A. Yasi, Nogaret, T., Trinkle, D. R., Qi, Y., Hector, L. G., and Curtin, W. A., “Basal and prism dislocation cores in magnesium: Comparison of first-principles and embedded-atom-potential methods predictions”, Modelling and Simulation in Materials Science and Engineering, vol. 17, 2009.

D. K. Ward, Farkas, D., Lian, J., Curtin, W. A., Wang, J., Kim, K. S., and Qi, Y., “Engineering size-scaling of plastic deformation in nanoscale asperities”, Proceedings of the National Academy of Sciences of the United States of America, vol. 106, pp. 9580–9585, 2009.

H. Guo, Xiao, X., Qi, Y., Xu, Z. Hui, and Li, X., “Enhance diamond coating adhesion by oriented interlayer microcracking”, Journal of Applied Physics, vol. 106, 2009.

Y. Qi, Sheldon, B. W., Guo, H., Xiao, X., and Kothari, A. K., “Impact of surface chemistry on grain boundary induced intrinsic stress evolution during polycrystalline thin film growth”, Physical Review Letters, vol. 102, 2009.

D. E. Cipoletti, Bower, A. F., Qi, Y., and Krajewski, P. E., “The influence of heterogeneity in grain boundary sliding resistance on the constitutive behavior of AA5083 during high-temperature deformation”, Materials Science & Engineering A: Structural Materials: Properties, Microstructure and Processing, vol. 504, pp. 175–182, 2009.

G. Brunello, Lee, S. Geol, Jang, S. Soon, and Qi, Y., “A molecular dynamics simulation study of hydrated sulfonated poly(ether ether ketone) for application to polymer electrolyte membrane fuel cells: Effect of water content”, Journal of Renewable and Sustainable Energy, vol. 1, p. 033101, 2009.

L. Ti Kong, Denniston, C., Müser, M. H., and Qi, Y., “Non-bonded force field for the interaction between metals and organic molecules: A case study of olefins on aluminum”, Physical Chemistry Chemical Physics, vol. 11, pp. 10195–10203, 2009.

A. Soldera, Qi, Y., and Capehart, W. T., “Phase transition and morphology of polydispersed AB A′ triblock copolymers determined by continuous and discrete simulations”, Journal of Chemical Physics, vol. 130, 2009.

S. Xia, Qi, Y., Perry, T., and Kim, K. Suk, “Strength characterization of Al/Si interfaces: A hybrid method of nanoindentation and finite element analysis”, Acta Materialia, vol. 57, pp. 695–707, 2009.

F. G. Sen, Qi, Y., and Alpas, A. T., “Surface stability and electronic structure of hydrogen-and fluorine-terminated diamond surfaces: A first principles investigation”, Journal of Materials Research, vol. 24, pp. 2461–2470, 2009.

2010

H. Guo, Qi, Y., and Li, X., “Adhesion at diamond/metal interfaces: A density functional theory study”, Journal of Applied Physics, vol. 107, 2010.

N. Du, Qi, Y., Krajewski, P. E., and Bower, A. F., “Aluminum R3 grain boundary sliding enhanced by vacancy diffusion”, Acta Materialia, vol. 58, pp. 4245–4252, 2010.

R. Deshpande, Qi, Y., and Cheng, Y. Tse, “Effects of concentration-dependent elastic modulus on diffusion-induced stresses for battery applications”, Journal of the Electrochemical Society, vol. 157, 2010.

V. B. Shenoy, Johari, P., and Qi, Y., “Elastic softening of amorphous and crystalline Li-Si Phases with increasing Li concentration: A first-principles study”, Journal of Power Sources, vol. 195, pp. 6825–6830, 2010.

H. Guo and Qi, Y., “Environmental conditions to achieve low adhesion and low friction on diamond surfaces”, Modelling and Simulation in Materials Science and Engineering, vol. 18, 2010.

Y. Qi and Harris, S. J., “In situ observation of strains during lithiation of a graphite electrode”, Journal of the Electrochemical Society, vol. 157, 2010.

S. J. Harris, Deshpande, R. D., Qi, Y., Dutta, I., and Cheng, Y. Tse, “Mesopores inside electrode particles can change the Li-ion transport mechanism and diffusion-induced stress”, Journal of Materials Research, vol. 25, pp. 1433–1440, 2010.

Y. Qi, Guo, H., Hector, L. G., and Timmons, A., “Threefold increase in the young's modulus of graphite negative electrode during lithium intercalation”, Journal of the Electrochemical Society, vol. 157, 2010.

2011

P. E. Krajewski, Hector, L. G., Qi, Y., Mishra, R. K., Sachdev, A. K., Bower, A. F., and Curtin, W. A., “Atoms to autos: A multi-scale approach to modeling aluminum deformation”, JOM, vol. 63, pp. 24–32, 2011.

N. Du, Qi, Y., Krajewski, P. E., and Bower, A. F., “The effect of solute atoms on aluminum grain boundary sliding at elevated temperature”, Metallurgical Transactions A (Physical Metallurgy and Materials Science), vol. 42, pp. 651–659, 2011.

I. Milas, Qi, Y., Sheldon, B. W., and Shenoy, V. B., “First-principles study of void induced stresses at a diamond (100) grain boundary”, Journal of Applied Physics, vol. 109, 2011.

F. G. Sen, Qi, Y., and Alpas, A. T., “Material transfer mechanisms between aluminum and fluorinated carbon interfaces”, Acta Materialia, vol. 59, pp. 2601–2614, 2011.

Y. Qi and Lai, Y. Hung, “Mesoscale modeling of the influence of morphology on the mechanical properties of proton exchange membranes”, Polymer (United Kingdom), vol. 52, pp. 201–210, 2011.

P. Johari, Qi, Y., and Shenoy, V. B., “The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: An Ab initio molecular dynamics study”, Nano Letters, vol. 11, pp. 5494–5500, 2011.

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