Yue Qi, Ph.D. - Publications

1996-2001 California Institute of Technology, Pasadena, CA 
 2001-2013 General Motors Research 
 2013-2020 Michigan State University, East Lansing, MI 
 2020- Brown University, Providence, RI 
Computational Materials Science, Multiscale modeling

73 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Yang C, Wu Q, Xie W, Zhang X, Brozena A, Zheng J, Garaga MN, Ko BH, Mao Y, He S, Gao Y, Wang P, Tyagi M, Jiao F, Briber R, ... ... Qi Y, et al. Copper-coordinated cellulose ion conductors for solid-state batteries. Nature. 598: 590-596. PMID 34671167 DOI: 10.1038/s41586-021-03885-6  0.608
2020 Thenuwara AC, Shetty PP, Kondekar N, Sandoval SE, Cavallaro K, May R, Yang C, Marbella LE, Qi Y, McDowell MT. Efficient Low-Temperature Cycling of Lithium Metal Anodes by Tailoring the Solid-Electrolyte Interphase Acs Energy Letters. 5: 2411-2420. DOI: 10.1021/Acsenergylett.0C01209  0.306
2020 Lin Y, Zheng J, Wang C, Qi Y. The origin of the two-plateaued or one-plateaued open circuit voltage in Li–S batteries Nano Energy. 75: 104915. DOI: 10.1016/J.Nanoen.2020.104915  0.324
2019 Kang N, Lin Y, Yang L, Lu D, Xiao J, Qi Y, Cai M. Cathode porosity is a missing key parameter to optimize lithium-sulfur battery energy density. Nature Communications. 10: 4597. PMID 31601812 DOI: 10.1038/S41467-019-12542-6  0.305
2019 Dong X, Lin Y, Li P, Ma Y, Huang J, Bin D, Wang Y, Qi Y, Xia Y. High Energy Rechargeable Metallic Lithium Battery at -70°C Enabled by a Co-Solvent Electrolyte. Angewandte Chemie (International Ed. in English). PMID 30821403 DOI: 10.1002/Anie.201900266  0.321
2019 Phongpreecha T, Liu J, Hodge DB, Qi Y. Adsorption of Lignin β-O-4 Dimers on Metal Surfaces in Vacuum and Solvated Environments Acs Sustainable Chemistry & Engineering. 7: 2667-2678. DOI: 10.1021/Acssuschemeng.8B05736  0.731
2019 Tian H, Liu Z, Ji Y, Chen L, Qi Y. Interfacial Electronic Properties Dictate Li Dendrite Growth in Solid Electrolytes Chemistry of Materials. 31: 7351-7359. DOI: 10.1021/Acs.Chemmater.9B01967  0.326
2018 Liu Z, Lu P, Zhang Q, Xiao X, Qi Y, Chen LQ. A Bottom-up Formation Mechanism of Solid Electrolyte Interphase (SEI) Revealed by Isotope-Assisted Time-of-Flight Secondary Ion Mass Spectrometry (TOF SIMS). The Journal of Physical Chemistry Letters. PMID 30198721 DOI: 10.1021/Acs.Jpclett.8B02350  0.319
2018 Yulaev A, Oleshko VP, Haney PM, Liu J, Qi Y, Talin AA, Leite MS, Kolmakov A. From Microparticles to Nanowires and Back: Radical Transformations in Plated Li Metal Morphology Revealed via in situ Scanning Electron Microscopy. Nano Letters. PMID 29397748 DOI: 10.1021/Acs.Nanolett.7B04518  0.348
2018 Lin CF, Qi Y, Gregorczyk K, Lee SB, Rubloff GW. Nanoscale Protection Layers To Mitigate Degradation in High-Energy Electrochemical Energy Storage Systems. Accounts of Chemical Research. PMID 29293316 DOI: 10.1021/Acs.Accounts.7B00524  0.34
2018 Phongpreecha T, Nicholas JD, Bieler TR, Qi Y. Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia Acta Materialia. 152: 229-238. DOI: 10.1016/J.Actamat.2018.04.024  0.718
2017 Suo L, Oh D, Lin Y, Zhuo Z, Borodin O, Gao T, Wang F, Kushima A, Wang Z, Kim HC, Qi Y, Yang W, Pan F, Li J, Xu K, et al. How Solid-Electrolyte Interphase Forms in Aqueous Electrolytes. Journal of the American Chemical Society. PMID 29186955 DOI: 10.1021/Jacs.7B10688  0.343
2017 Kim KJ, Wortman J, Kim SY, Qi Y. Atomistic Simulation Derived Insight on the Irreversible Structural Changes of Si Electrode during Fast and Slow Delithiation. Nano Letters. PMID 28632390 DOI: 10.1021/Acs.Nanolett.7B01389  0.336
2017 Liu J, Huang Z, Pan Z, Wei Q, Li X, Qi Y. Atomistic Origin of Deformation Twinning in Biomineral Aragonite. Physical Review Letters. 118: 105501. PMID 28339258 DOI: 10.1103/Physrevlett.118.105501  0.304
2017 Nation L, Li J, James C, Qi Y, Dudney N, Sheldon BW. In situ stress measurements during electrochemical cycling of lithium-rich cathodes Journal of Power Sources. 364: 383-391. DOI: 10.1016/J.Jpowsour.2017.08.006  0.325
2016 Li Y, Leung K, 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. PMID 27689438 DOI: 10.1021/Acs.Accounts.6B00363  0.343
2016 Stournara ME, Kumar R, Qi Y, Sheldon BW. Ab initio diffuse-interface model for lithiated electrode interface evolution. Physical Review. E. 94: 012802. PMID 27575197 DOI: 10.1103/Physreve.94.012802  0.348
2016 Ostadhossein A, Kim SY, Cubuk ED, Qi Y, van Duin AC. Atomic Insight into the Lithium Storage and Diffusion Mechanism of SiO2/Al2O3 Electrodes of Li-ion Batteries: ReaxFF Reactive Force Field Modeling. The Journal of Physical Chemistry. A. PMID 26978039 DOI: 10.1021/Acs.Jpca.5B11908  0.62
2016 Zhang Q, Pan J, Lu P, Liu Z, Verbrugge MW, Sheldon BW, Cheng YT, Qi Y, Xiao X. Synergetic Effects of Inorganic Components in Solid Electrolyte Interphase on High Cycle Efficiency of Lithium Ion Batteries. Nano Letters. PMID 26889564 DOI: 10.1021/Acs.Nanolett.5B05283  0.316
2016 Pan J, Zhang Q, Xiao X, Cheng YT, Qi Y. Design of nano-structured heterogeneous solid ionic coatings through a multi-scale defect model. Acs Applied Materials & Interfaces. PMID 26852871 DOI: 10.1021/Acsami.5B12030  0.342
2016 Kim SY, Ostadhossein A, van Duin AC, Xiao X, Gao H, Qi Y. Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation. Physical Chemistry Chemical Physics : Pccp. PMID 26760786 DOI: 10.1039/C5Cp07219K  0.609
2016 James C, Wu Y, Sheldon BW, Qi Y. The impact of oxygen vacancies on lithium vacancy formation and diffusion in Li2-xMnO3-δ Solid State Ionics. 289: 87-94. DOI: 10.1016/J.Ssi.2016.02.019  0.301
2016 Lin YX, Liu Z, Leung K, Chen LQ, Lu P, 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. 309: 221-230. DOI: 10.1016/J.Jpowsour.2016.01.078  0.329
2015 Ohmann R, Ono LK, Kim HS, Lin H, Lee MV, Li Y, Park NG, Qi Y. Real-space imaging of the atomic structure of organic-inorganic perovskite. Journal of the American Chemical Society. PMID 26639900 DOI: 10.1021/Jacs.5B08227  0.437
2014 Sen FG, Alpas AT, van Duin AC, Qi Y. Oxidation-assisted ductility of aluminium nanowires. Nature Communications. 5: 3959. PMID 24887649 DOI: 10.1038/Ncomms4959  0.588
2014 Stournara ME, Qi Y, Shenoy VB. From ab initio calculations to multiscale design of Si/C core-shell particles for Li-ion anodes. Nano Letters. 14: 2140-9. PMID 24611810 DOI: 10.1021/Nl500410G  0.328
2014 Oliver DJ, Paul W, El Ouali M, Hagedorn T, Miyahara Y, Qi Y, Grütter PH. One-to-one spatially matched experiment and atomistic simulations of nanometre-scale indentation. Nanotechnology. 25: 025701. PMID 24334512 DOI: 10.1088/0957-4484/25/2/025701  0.323
2014 Kim SY, Qi Y. Property Evolution of Al2O3 Coated and Uncoated Si Electrodes: A First Principles Investigation Journal of the Electrochemical Society. 161. DOI: 10.1149/2.0301414Jes  0.35
2014 Qi Y, Hector LG, James C, Kim KJ. Lithium concentration dependent elastic properties of battery electrode materials from first principles calculations Journal of the Electrochemical Society. 161: F3010-F3018. DOI: 10.1149/2.0031411Jes  0.349
2014 Yan S, Xiao X, Huang X, Li X, Qi Y. Unveiling the environment-dependent mechanical properties of porous polypropylene separators Polymer. 55: 6282-6292. DOI: 10.1016/J.Polymer.2014.09.067  0.334
2013 Stournara ME, Xiao X, Qi Y, Johari P, Lu P, Sheldon BW, Gao H, Shenoy VB. Li segregation induces structure and strength changes at the amorphous Si/Cu interface. Nano Letters. 13: 4759-68. PMID 24000887 DOI: 10.1021/Nl402353K  0.363
2013 Sun CF, Karki K, Jia Z, Liao H, Zhang Y, Li T, Qi Y, Cumings J, Rubloff GW, Wang Y. A beaded-string silicon anode. Acs Nano. 7: 2717-24. PMID 23402623 DOI: 10.1021/Nn4001512  0.338
2013 Sen FG, Qi Y, Van Duin ACT, Alpas AT. Oxidation induced softening in Al nanowires Applied Physics Letters. 102. DOI: 10.1063/1.4790181  0.313
2013 Shi S, Qi Y, Li H, Hector LG. Defect thermodynamics and diffusion mechanisms in Li2CO 3 and implications for the solid electrolyte interphase in Li-ion batteries Journal of Physical Chemistry C. 117: 8579-8593. DOI: 10.1021/Jp310591U  0.309
2013 Sen FG, Meng-Burany X, Lukitsch MJ, Qi Y, Alpas AT. Low friction and environmentally stable diamond-like carbon (DLC) coatings incorporating silicon, oxygen and fluorine sliding against aluminum Surface and Coatings Technology. 215: 340-349. DOI: 10.1016/J.Surfcoat.2012.08.092  0.305
2013 Howe JY, Burton DJ, Qi Y, Meyer HM, Nazri M, Nazri GA, Palmer AC, Lake PD. Improving microstructure of silicon/carbon nanofiber composites as a Li battery anode Journal of Power Sources. 221: 455-461. DOI: 10.1016/J.Jpowsour.2012.08.026  0.331
2013 Zhang H, Liu X, Qi Y, Liu V. On the La2/3−xLi3xTiO3/Al2O3 composite solid-electrolyte for Li-ion conduction Journal of Alloys and Compounds. 577: 57-63. DOI: 10.1016/J.Jallcom.2013.04.195  0.306
2012 Oliver DJ, Maassen J, El Ouali M, Paul W, Hagedorn T, Miyahara Y, Qi Y, Guo H, Grütter P. Conductivity of an atomically defined metallic interface. Proceedings of the National Academy of Sciences of the United States of America. 109: 19097-102. PMID 23129661 DOI: 10.1073/Pnas.1208699109  0.301
2012 Wang XL, An K, Cai L, Feng Z, Nagler SE, Daniel C, Rhodes KJ, Stoica AD, Skorpenske HD, Liang C, Zhang W, Kim J, Qi Y, Harris SJ. Visualizing the chemistry and structure dynamics in lithium-ion batteries by in-situ neutron diffraction. Scientific Reports. 2: 747. PMID 23087812 DOI: 10.1038/Srep00747  0.304
2012 Shi S, Lu P, Liu Z, Qi Y, Hector LG, Li H, Harris SJ. Direct calculation of Li-ion transport in the solid electrolyte interphase. Journal of the American Chemical Society. 134: 15476-87. PMID 22909233 DOI: 10.1021/Ja305366R  0.33
2012 Sheldon BW, Soni SK, Xiao X, Qi Y. Stress contributions to solution thermodynamics in Li-Si alloys Electrochemical and Solid-State Letters. 15. DOI: 10.1149/2.016201Esl  0.311
2012 Shang SL, Hector LG, Shi S, Qi Y, Wang Y, Liu ZK. Lattice dynamics, thermodynamics and elastic properties of monoclinic Li 2CO 3 from density functional theory Acta Materialia. 60: 5204-5216. DOI: 10.1016/J.Actamat.2012.06.006  0.32
2011 Johari P, Qi Y, Shenoy VB. The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: an ab initio molecular dynamics study. Nano Letters. 11: 5494-500. PMID 22077884 DOI: 10.1021/Nl203302D  0.315
2011 Leung K, Qi Y, Zavadil KR, Jung YS, Dillon AC, Cavanagh AS, Lee SH, George SM. Using atomic layer deposition to hinder solvent decomposition in lithium ion batteries: first-principles modeling and experimental studies. Journal of the American Chemical Society. 133: 14741-54. PMID 21797223 DOI: 10.1021/Ja205119G  0.361
2011 Sen FG, Qi Y, Alpas AT. Material transfer mechanisms between aluminum and fluorinated carbon interfaces Acta Materialia. 59: 2601-2614. DOI: 10.1016/J.Actamat.2010.12.045  0.313
2011 Du N, Qi Y, Krajewski PE, Bower AF. The effect of solute atoms on aluminum grain boundary sliding at elevated temperature Metallurgical and Materials Transactions a: Physical Metallurgy and Materials Science. 42: 651-659. DOI: 10.1007/S11661-010-0326-Z  0.319
2010 Deshpande R, Qi Y, Cheng Y. Effects of Concentration-Dependent Elastic Modulus on Diffusion-Induced Stresses for Battery Applications Journal of the Electrochemical Society. 157: A967. DOI: 10.1149/1.3454762  0.309
2010 Qi Y, Harris SJ. In situ observation of strains during lithiation of a graphite electrode Journal of the Electrochemical Society. 157. DOI: 10.1149/1.3377130  0.325
2010 Qi Y, Guo H, Hector LG, Timmons A. Threefold increase in the young's modulus of graphite negative electrode during lithium intercalation Journal of the Electrochemical Society. 157: A558-A566. DOI: 10.1149/1.3327913  0.332
2010 Guo H, Qi Y, Li X. Adhesion at diamond/metal interfaces: A density functional theory study Journal of Applied Physics. 107: 033722. DOI: 10.1063/1.3277013  0.351
2010 Shenoy V, Johari P, Qi Y. Elastic softening of amorphous and crystalline Li–Si Phases with increasing Li concentration: A first-principles study Journal of Power Sources. 195: 6825-6830. DOI: 10.1016/J.Jpowsour.2010.04.044  0.335
2009 Kong LT, Denniston C, Müser MH, 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 : Pccp. 11: 10195-203. PMID 19865777 DOI: 10.1039/B906874K  0.308
2009 Yasi JA, Nogaret T, Trinkle DR, Qi Y, Hector LG, Curtin WA. 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. 17. DOI: 10.1088/0965-0393/17/5/055012  0.304
2009 Brunello G, Lee SG, Jang SS, 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. 1: 33101. DOI: 10.1063/1.3138922  0.658
2008 Noreyan A, Qi Y, Stoilov V. Critical shear stresses at aluminum-silicon interfaces Acta Materialia. 56: 3461-3469. DOI: 10.1016/J.Actamat.2008.03.037  0.301
2007 Zhang Q, Qi Y, Hector LG, Cagin T, Goddard WA. Origin of static friction and its relationship to adhesion at the atomic scale Physical Review B - Condensed Matter and Materials Physics. 75. DOI: 10.1103/Physrevb.75.144114  0.451
2007 Campañá C, Müser MH, Denniston C, Qi Y, Perry TA. Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics Journal of Applied Physics. 102. DOI: 10.1063/1.2815640  0.31
2006 Qi Y, Konca E, Alpas AT. Atmospheric effects on the adhesion and friction between non-hydrogenated diamond-like carbon (DLC) coating and aluminum - A first principles investigation Surface Science. 600: 2955-2965. DOI: 10.1016/J.Susc.2006.05.008  0.311
2006 Ward DK, Curtin WA, Qi Y. Aluminum-silicon interfaces and nanocomposites: A molecular dynamics study Composites Science and Technology. 66: 1151-1161. DOI: 10.1016/J.Compscitech.2005.10.024  0.311
2006 Ward DK, Curtin WA, Qi Y. Mechanical behavior of aluminum-silicon nanocomposites : A molecular dynamics study Acta Materialia. 54: 4441-4451. DOI: 10.1016/J.Actamat.2006.05.022  0.303
2005 Zhang Q, Qi Y, Hector LG, Çaǧin T, Goddard WA. Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α-Al2O3/α-Al2O3 interfaces Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.045406  0.395
2005 Qi Y, Hector LG, Ooi N, Adams JB. A first principles study of adhesion and adhesive transfer at Al(1 1 1)/graphite(0 0 0 1) Surface Science. 581: 155-168. DOI: 10.1016/J.Susc.2005.02.048  0.301
2004 Zhang Q, Çaǧın T, van Duin A, Goddard WA, Qi Y, Hector LG. Adhesion and nonwetting-wetting transition in theAl/α−Al2O3interface Physical Review B. 69. DOI: 10.1103/Physrevb.69.045423  0.449
2002 Qi Y, Cheng Y, Çağin T, Goddard WA. Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies Physical Review B. 66. DOI: 10.1103/Physrevb.66.085420  0.445
2001 Qi Y, Çağin T, Johnson WL, Goddard WA. Melting and crystallization in Ni nanoclusters: The mesoscale regime The Journal of Chemical Physics. 115: 385-394. DOI: 10.1063/1.1373664  0.418
2001 Qi Y, Strachan A, Cagin T, Goddard WA. Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni Materials Science and Engineering A. 309: 156-159. DOI: 10.1016/S0921-5093(00)01716-0  0.598
2001 Goddard WA, Cagin T, Qi Y, Zhou Y, Che J. First principles multiscale modeling of physico-chemical aspects of tribology Tribology and Interface Engineering Series. 39: 15-33. DOI: 10.1016/S0167-8922(01)80089-4  0.472
2000 Lee H, Qi Y, Strachan A, Cagin T, Goddard WA, Johnson WL. Molecular Dynamics Simulations of Supercooled Liquid Metals and Glasses Mrs Proceedings. 644. DOI: 10.1557/Proc-644-L2.3  0.612
1999 Ikeda H, Qi Y, Çagin T, Samwer K, Johnson WL, Goddard WA. Strain Rate Induced Amorphization in Metallic Nanowires Physical Review Letters. 82: 2900-2903. DOI: 10.1103/Physrevlett.82.2900  0.432
1999 Qi Y, Çağın T, Kimura Y, Goddard WA. Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni Physical Review B. 59: 3527-3533. DOI: 10.1103/Physrevb.59.3527  0.419
1999 Çağın T, Che J, Qi Y, Zhou Y, Demiralp E, Gao G, Goddard WA. Journal of Nanoparticle Research. 1: 51-69. DOI: 10.1023/A:1010009630519  0.474
1998 Çağin T, Kimura Y, Qi Y, Li H, Ikeda H, Johnsonb WL, Goddard WA. Calculation of Mechanical, Thermodynamic and Transport Properties of Metallic Glass Formers Mrs Proceedings. 554. DOI: 10.1557/Proc-554-43  0.452
1998 Qi Y, Ikeda H, Cagin T, Samwer K, Johnson WL, Goddard WA. Deformation Behavior of FCC Crystalline Metallic Nanowires Under High Strain Rates Mrs Proceedings. 554. DOI: 10.1557/Proc-554-367  0.418
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