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Found 134 results
[ Author(Desc)] Title 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 
B
Y. Bi, Tao, J., Wu, Y., Li, L., Xu, Y., Hu, E., Wu, B., Hu, J., Wang, C., Zhang, J. - G., Qi, Y., and Xiao, J., “Reversible planar gliding and microcracking in a single-crystalline Ni-rich cathode”, Science, vol. 370, pp. 1313–1317, 2020.
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.
C
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.
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. Chen, Yan, Y., Sun, T., Qi, Y., and Li, X., “Probing the roles of polymeric separators in lithium-ion battery capacity fade at elevated temperatures”, Journal of the Electrochemical Society, vol. 161, 2014.
J. Chen, Liu, J., Qi, Y., Sun, T., and Li, X., “Unveiling the roles of binder in the mechanical integrity of electrodes for lithium-ion batteries”, Journal of the Electrochemical Society, vol. 160, 2013.
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.
L. Chen, Zhang, H. Wei, Liang, L. Yun, Liu, Z., Qi, Y., Lu, P., Chen, J., and Chen, L. Qing, “Modulation of dendritic patterns during electrodeposition: A nonlinear phase-field model”, Journal of Power Sources, vol. 300, pp. 376–385, 2015.
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.
D
T. Das, Nicholas, J. D., and Qi, Y., “Polaron size and shape effects on oxygen vacancy interactions in lanthanum strontium ferrite”, J. Mater. Chem. A, vol. 5, pp. 25031-25043, 2017.
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.
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.
T. Das, Nicholas, J. D., and Qi, Y., “Long-range charge transfer and oxygen vacancy interactions in strontium ferrite”, J. Mater. Chem. A, vol. 5, no. 9, pp. 4493-4506, 2017.
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.
X. Dong, Lin, Y., Li, P., Ma, Y., Huang, J., Bin, D., Wang, Y., Qi, Y., and Xia, Y., “High-Energy Rechargeable Metallic Lithium Battery at −70 °C Enabled by a Cosolvent Electrolyte”, Angewandte Chemie International Edition, vol. 58, pp. 5623-5627, 2019.
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.
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.
G
A. A. Gharam, Lukitsch, M. J., Qi, Y., and Alpas, A. T., “Role of oxygen and humidity on the tribo-chemical behaviour of non-hydrogenated diamond-like carbon coatings”, Wear, vol. 271, pp. 2157–2163, 2011.
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.
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.
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.
H. Guo, Qi, Y., and Li, X., “Adhesion at diamond/metal interfaces: A density functional theory study”, Journal of Applied Physics, vol. 107, 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.
H
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.
O. C. Harris, Lin, Y., Qi, Y., Leung, K., and Tang, M. H., “How Transition Metals Enable Electron Transfer through the SEI: Part I. Experiments and Butler-Volmer Modeling”, Journal of The Electrochemical Society, vol. 167, 2020.
J. Y. Howe, Burton, D. J., Qi, Y., Meyer, H. M., Nazri, M., G. Nazri, A., Palmer, A. C., and Lake, P. D., “Improving microstructure of silicon/carbon nanofiber composites as a Li battery anode”, Journal of Power Sources, vol. 221, pp. 455–461, 2013.
I
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.
J
C. James, Wu, Y., Sheldon, B. W., and Qi, Y., “The impact of oxygen vacancies on lithium vacancy formation and diffusion in Li2-xMnO3-δ”, Solid State Ionics, vol. 289, pp. 87–94, 2016.
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.
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.
K
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.
S. Yup Kim and Qi, Y., “Property evolution of Al2O3 coated and uncoated Si electrodes: A first principles investigation”, Journal of the Electrochemical Society, vol. 161, pp. F3137–F3143, 2014.
S. Yup Kim, Ostadhossein, A., Van Duin, A. C. T., Xiao, X., Gao, H., and Qi, Y., “Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation”, Physical Chemistry Chemical Physics, vol. 18, pp. 3706–3715, 2016.
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.
K. Jin Kim and Qi, Y., “Vacancies in Si Can Improve the Concentration-Dependent Lithiation Rate: Molecular Dynamics Studies of Lithiation Dynamics of Si Electrodes”, Journal of Physical Chemistry C, vol. 119, pp. 24265–24275, 2015.
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.
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.
L
K. Leung, Qi, Y., Zavadil, K. R., Jung, Y. Seok, Dillon, A. C., Cavanagh, A. S., Lee, S. Hee, and George, S. M., “Using atomic layer deposition to hinder solvent decomposition in lithium ion batteries: First-principles modeling and experimental studies”, Journal of the American Chemical Society, vol. 133, pp. 14741–14754, 2011.
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.
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.
Y. Li and Qi, Y., “Transferable Self-Consistent Charge Density Functional Tight-Binding Parameters for Li–Metal and Li-Ions in Inorganic Compounds and Organic Solvents”, The Journal of Physical Chemistry C, vol. 122, pp. 10755-10764, 2018.
L. Liang, Qi, Y., Xue, F., Bhattacharya, S., Harris, S. J., and Chen, L. Qing, “Nonlinear phase-field model for electrode-electrolyte interface evolution”, Physical Review E - Statistical, Nonlinear, and Soft Matter Physics, vol. 86, 2012.
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.
C. - F. Lin, Qi, Y., Gregorczyk, K., Lee, S. B., and Rubloff, G. W., “Nanoscale Protection Layers to Mitigate Degradation in High-Energy Electrochemical Energy Storage Systems”, Accounts of Chemical Research, vol. 51, pp. 97-106, 2018.
Y. Lin, Zheng, J., Wang, C., and Qi, Y., “The origin of the two-plateaued or one-plateaued open circuit voltage in Li–S batteries”, Nano Energy, vol. 75, p. 104915, 2020.
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.
J. Liu, Wang, Q., and Qi, Y., “Connecting Oxide Bifilms' Properties from Atomistic Simulations with Virtual Casting of Aluminum”, in Shape Casting, Cham, 2019.
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.
Z. Liu, Qi, Y., Lin, Y. X., Chen, L., Lu, P., and Chen, L. Q., “Interfacial study on solid electrolyte interphase at Li metal anode: Implication for Li dendrite growth”, Journal of the Electrochemical Society, vol. 163, pp. A592–A598, 2016.
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.

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