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Found 134 results
Author [ Title(Desc)] Type Year
A B C D E F G H I J K L M N O P Q R S T U V W X Y Z 
A
M. E. Stournara, Kumar, R., Qi, Y., and Sheldon, B. W., “Ab initio diffuse-interface model for lithiated electrode interface evolution”, Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, vol. 94, 2016.
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.
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.
H. Guo, Qi, Y., and Li, X., “Adhesion at diamond/metal interfaces: A density functional theory study”, Journal of Applied Physics, vol. 107, 2010.
T. Phongpreecha, Liu, J., Hodge, D. B., and Qi, Y., “Adsorption of Lignin β-O-4 Dimers on Metal Surfaces in Vacuum and Solvated Environments”, ACS Sustainable Chemistry & Engineering, vol. 7, pp. 2667-2678, 2019.
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.
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.
F. G. Sen, Qi, Y., and Alpas, A. T., “Anchoring platinum on graphene using metallic adatoms: A first principles investigation”, Journal of Physics Condensed Matter, vol. 24, 2012.
T. Das, Nicholas, J. D., Sheldon, B. W., and Qi, Y., “Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles”, Physical Chemistry Chemical Physics, vol. 20, pp. 15293–15299, 2018.
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.
A. Ostadhossein, Kim, S. Yup, Cubuk, E. D., Qi, Y., and Van Duin, A. C. T., “Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Lithium Ion Batteries: ReaxFF Reactive Force Field Modeling”, Journal of Physical Chemistry A, vol. 120, pp. 2114–2127, 2016.
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.
J. Liu, Huang, Z., Pan, Z., Wei, Q., Li, X., and Qi, Y., “Atomistic Origin of Deformation Twinning in Biomineral Aragonite”, Physical Review Letters, vol. 118, no. 10, p. 105501, 2017.
K. Jin Kim, Wortman, J., Kim, S. - Y., and Qi, Y., “Atomistic Simulation Derived Insight on the Irreversible Structural Changes of Si Electrode during Fast and Slow Delithiation”, Nano Letters, vol. 17, no. 7, pp. 4330-4338, 2017.
J. Liu, Wang, Q., and Qi, Y., “Atomistic simulation of the formation and fracture of oxide bifilms in cast aluminum”, Acta Materialia, vol. 164, pp. 673 - 682, 2019.
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.
B
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.
C. Fu Sun, Karki, K., Jia, Z., Liao, H., Zhang, Y., Li, T., Qi, Y., Cumings, J., Rubloff, G. W., and Wang, Y., “A beaded-string silicon anode”, ACS Nano, vol. 7, pp. 2717–2724, 2013.
C. - T. Yang, Lin, Y. - X., Li, B., Xiao, X., and Qi, Y., “The Bonding Nature and Adhesion of Polyacrylic Acid Coating on Li-Metal for Li Dendrite Prevention”, ACS Applied Materials & Interfaces, vol. 12, pp. 51007-51015, 2020.
Z. Liu, Lu, P., Zhang, Q., Xiao, X., Qi, Y., and Chen, L. - Q., “A Bottom-Up Formation Mechanism of Solid Electrolyte Interphase Revealed by Isotope-Assisted Time-of-Flight Secondary Ion Mass Spectrometry”, The Journal of Physical Chemistry Letters, vol. 9, pp. 5508-5514, 2018.
C
N. Kang, Lin, Y., Yang, L., Lu, D., Xiao, J., Qi, Y., and Cai, M., “Cathode porosity is a missing key parameter to optimize lithium-sulfur battery energy density”, Nature Communications , vol. 10, no. 1, p. 4597, 2019.
Y. Qi, Xu, Q., and Van Der Ven, A., “Chemically induced crack instability when electrodes fracture”, Journal of the Electrochemical Society, vol. 159, 2012.
T. Das, Nicholas, J. D., and Qi, Y., “Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite”, Phys. Chem. Chem. Phys., vol. 22, pp. 9723-9733, 2020.
L. Wang, Lin, Y., DeCarlo, S., Wang, Y., Leung, K., Qi, Y., Xu, K., Wang, C., and Eichhorn, B. W., “Compositions and Formation Mechanisms of Solid-Electrolyte Interphase on Microporous Carbon/Sulfur Cathodes”, Chemistry of Materials, vol. 32, pp. 3765-3775, 2020.
C. James, Wu, Y., Sheldon, B., and Qi, Y., “Computational Analysis of Coupled Anisotropic Chemical Expansion in Li2-XMnO3-d”, MRS Advances, vol. 1, pp. 1037-1042, 2016.
T. Phongpreecha, Nicholas, J. D., Bieler, T. R., and Qi, Y., “Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia”, Acta Materialia, vol. 152, pp. 229-238, 2018.
Y. Li, Leung, K., and Qi, Y., “Computational Exploration of the Li-Electrode|Electrolyte Interface in the Presence of a Nanometer Thick Solid-Electrolyte Interphase Layer”, Accounts of Chemical Research, vol. 49, pp. 2363-2370, 2016.
H. Kang Tian, Xu, B., and Qi, Y., “Computational study of lithium nucleation tendency in Li7La3Zr2O12 (LLZO) and rational design of interlayer materials to prevent lithium dendrites”, Journal of Power Sources, vol. 392, pp. 79–86, 2018.
J. Pan, Lany, S., and Qi, Y., “Computationally Driven Two-Dimensional Materials Design: What Is Next?”, ACS Nano, vol. 11, no. 8, pp. 7560-7564, 2017.
D. J. Oliver, Maassen, J., Ouali, M. El, Paul, W., Hagedorn, T., Miyahara, Y., Qi, Y., Guo, H., and Grütter, P., “Conductivity of an atomically defined metallic interface”, Proceedings of the National Academy of Sciences of the United States of America, vol. 109, pp. 19097–19102, 2012.
J. Liu, Wang, Q., and Qi, Y., “Connecting Oxide Bifilms' Properties from Atomistic Simulations with Virtual Casting of Aluminum”, in Shape Casting, Cham, 2019.
Y. - X. Lin, Liu, Z., Leung, K., Chen, L. - Q., Lu, P., and Qi, Y., “Connecting the irreversible capacity loss in Li-ion batteries with the electronic insulating properties of solid electrolyte interphase (SEI) components”, Journal of Power Sources, vol. 309, pp. 221–230, 2016.
J. Chen, Sun, T., Qi, Y., and Li, X., “A coupled penetration-tension method for evaluating the reliability of battery separators”, ECS Electrochemistry Letters, vol. 3, 2014.
A. Noreyan, Qi, Y., and Stoilov, V., “Critical shear stresses at aluminum-silicon interfaces”, Acta Materialia, vol. 56, pp. 3461–3469, 2008.
D
S. Shi, Qi, Y., Li, H., and Hector, L. G., “Defect thermodynamics and diffusion mechanisms in Li2CO 3 and implications for the solid electrolyte interphase in Li-ion batteries”, Journal of Physical Chemistry C, vol. 117, pp. 8579–8593, 2013.
J. Chen, Yan, Y., Sun, T., Qi, Y., and Li, X., “Deformation and fracture behaviors of microporous polymer separators for lithium ion batteries”, RSC Advances, vol. 4, pp. 14904–14914, 2014.
J. Pan, Zhang, Q., Xiao, X., Cheng, Y. Tse, and Qi, Y., “Design of Nanostructured Heterogeneous Solid Ionic Coatings through a Multiscale Defect Model”, ACS Applied Materials and Interfaces, vol. 8, pp. 5687–5693, 2016.
M. W. Verbrugge, Qi, Y., Baker, D. R., and Cheng, Y. Tse, “Diffusion-Induced Stress within Core-Shell Structures and Implications for Robust Electrode Design and Materials Selection”, Electrochemical Engineering Across Scales: From Molecules to Processes, vol. 15, pp. 193–225, 2015.
S. Shi, Lu, P., Liu, Z., Qi, Y., Hector, L. G., Li, H., and Harris, S. J., “Direct calculation of Li-ion transport in the solid electrolyte interphase”, Journal of the American Chemical Society, vol. 134, pp. 15476–15487, 2012.
S. Sun, Qi, Y., and Zhang, T. Yi, “Dissecting graphene capacitance in electrochemical cell”, Electrochimica Acta, vol. 163, pp. 296–302, 2015.
E
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.
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.
A. C. Thenuwara, Shetty, P. P., Kondekar, N., Sandoval, S. E., Cavallaro, K., May, R., Yang, C. - T., Marbella, L. E., Qi, Y., and McDowell, M. T., “Efficient Low-Temperature Cycling of Lithium Metal Anodes by Tailoring the Solid-Electrolyte Interphase”, ACS Energy Letters, vol. 5, pp. 2411-2420, 2020.
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.
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. Li and Qi, Y., “Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface”, Energy Environ. Sci., vol. 12, pp. 1286-1295, 2019.
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.
J. Park, Phongpreecha, T., Nicholas, J. D., and Qi, Y., “Enhanced liquid metal wetting on oxide surfaces via patterned particles”, Acta Materialia, vol. 199, pp. 551 - 560, 2020.

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