Li-Ion Batteries
1. Li, Y.S.*, Leung, K., Qi, Y., Computational exploration of the Li-electrode | electrolyte interface in the presence of a nanometer thick solid-electrolyte interphase (SEI) layer, Acc. Chem. Res. 2016, 49, 2363–2370
2. Wang, F., Lin, Y.X.*, Suo L., Fan X., Gao, T., Yang C., Han, F., Qi, Y., Xu, K., Wang, C.S., Stabilizing high-voltage LiCoO2 cathode in aqueous electrolyte with interphase-forming additive, Energy and Environmental Science 2016, 9, 3666-3673
3. Lin, Y. X.*; Liu, Z.; Leung, K.; Chen, L. Q.; 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 2016, 309, 221-230 (Selected and Featured by Advances in Engineering)
4. Stournara, M.E.*, Kumar, R., Qi, Y., Sheldon, B.W., Ab initio diffuse-interface model for lithiated electrode interface evolution, Phys. Rev. E 2016, 94, 012802
5. James, C.*; Wu, Y.; Sheldon, B. W.; Qi, Y.. Computational Analysis of Coupled Anisotropic Chemical Expansion in Li2-xMnO3-d., MRS Advances 2016, 1 (15) 1037-1042.
6. James, C.*; Wu, Y.; Sheldon, B. W.; Qi, Y.. The Impact of oxygen vacancies on lithium vacancy formation and diffusion in Li2-xMnO3-d. Journal: Solid State Ionics 2016, 289, 87-94
7. Pan, J.*; Zhang, Q.; Xiao, X. C.; Cheng, Y. T.; Qi, Y.. Design of nano-structured heterogeneous solid ionic coatings through a multi-scale defect model. Applied Materials & Interfaces 2016, 8, 5687-5693
8. Ostadhossein, A., Kim, S.Y.*, 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, The Journal of Physical Chemistry A 2016, 120 (13), 2114-2127
9. Zhang, Q.; Pan, J.*; Lu, P.; Liu, Z.; Verbrugge, M. W.; Sheldon, B. W.; Cheng, Y. T.; Qi, Y.; Xiao, X. C.. Synergetic Effects of Inorganic Components in Solid Electrolyte Interphase on High Cycle Efficiency of Lithium Ion Batteries. Nano Letters 2016, 16, 2011-2016
10. Liu, Z.; Qi, Y.; Lin, Y. X.*; Chen, L.; Lu, P.; Chen, L. Q.. Interfacial Study on Solid Electrolyte Interphase at Li metal Anode: Implication for Li Dendrite Growth, Journal of the Electrochemical Society 2016, 163, A592-598
11. Kim, S. Y.*; Ostadhossein, A.; Adri van Duin, A.; Xiao, X.; Gao, H.; Qi, Y.. Self-generated concentration and modulus gradients coating design to protect Si nano-wire electrodes during lithiation. Physical Chemistry Chemical Physics 2016, 18, 3706-3715
12. Kim, K. J.*; 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 2015, 119 (43), 24265–24275
13. Chen, L., Zhang, HW., Liang, LY, Liu, Z., Qi, Y., Lu, P., Chen, J., Chen, LQ, Modulation of dendritic patterns during electrodeposition: A nonlinear phase-field model, Journal of Power Sources 2015, 300 (30), 376-385
14. Pan, J.*; Cheng, Y. T.; Qi, Y., General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes. Physical Review B 2015, 91 (13), 134116;
15. Sun, S.; Qi, Y.; Zhang, T. Y., Dissecting graphene capacitance in electrochemical cell. Electrochimica Acta 2015, 163, 296-302;
16. Chen, J.; Sun, T.; Qi, Y.; Li, X., A Coupled Penetration-Tension Method for Evaluating the Reliability of Battery Separators. ECS Electrochemistry Letters 2014, 3 (6), A41-A44;
17. Chen, J.; Yan, Y.; Sun, T.; Qi, Y.; Li, X., Deformation and fracture behaviors of microporous polymer separators for lithium ion batteries. RSC Advances 2014, 4 (29), 14904-14914;
18. Chen, J.; Yan, Y.; Sun, T.; Qi, Y.; Li, X., Probing the Roles of Polymeric Separators in Lithium-Ion Battery Capacity Fade at Elevated Temperatures. Journal of the Electrochemical Society 2014, 161 (9), A1241-A1246;
19. Kim, S. Y.*; Qi, Y., Property Evolution of Al2O3 Coated and Uncoated Si Electrodes: A First Principles Investigation. Journal of the Electrochemical Society 2014, 161 (11), F3137-F3143;
20. Nicholas, J. D.; Qi, Y.; Bishop, S. R.; Mukherjee, P. P., Introduction to Mechano-Electro-Chemical Coupling in Energy Related Materials and Devices. Journal of the Electrochemical Society 2014, 161 (11), Y11-Y12;
21. Qi, Y.; Hector, L. G.; James, C.*; Kim, K. J.*, Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations. Journal of the Electrochemical Society 2014, 161 (11), F3010-F3018;
22. Stournara, M. E.*; Qi, Y.; Shenoy, V. B., From Ab Initio Calculations to Multiscale Design of Si/C Core-Shell Particles for Li-Ion Anodes. Nano Letters 2014, 14 (4), 2140-2149; (Reported by Green Car Congress)
23. Yan, S. T.*; Xiao, X. R.; Huang, X. S.; Li, X. D.; Qi, Y., Unveiling the environment-dependent mechanical properties of porous polypropylene separators. Polymer 2014, 55 (24), 6282-6292.
24. Chen, J.; Liu, J.; Qi, Y.; Sun, T.; Li, X., Unveiling the Roles of Binder in the Mechanical Integrity of Electrodes for Lithium-Ion Batteries. Journal of the Electrochemical Society 2013, 160 (9), A1502-A1509;
25. Howe, J. Y.; Burton, D. J.; Qi, Y.; Meyer, H. M., III; Nazri, M.; Nazri, G. A.; Palmer, A. C.; Lake, P. D., Improving microstructure of silicon/carbon nanofiber composites as a Li battery anode. Journal of Power Sources 2013, 221, 455-461;
26. Shi, S.*; Qi, Y.; Li, H.; Hector, L. G., Jr., Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries. Journal of Physical Chemistry C 2013, 117 (17), 8579-8593; (Invited Cover Article)
27. Stournara, M. E.; Xiao, X.; Qi, Y.; Johari, P.; Lu, P.; Sheldon, B. W.; Gao, H.; Shenoy, V. B., Li Segregation Induces Structure and Strength Changes at the Amorphous Si/Cu Interface. Nano Letters 2013, 13 (10), 4759-4768;
28. Sun, C.-F.; Karki, K.; Jia, Z.; Liao, H.; Zhang, Y.; Li, T.; Qi, Y.; Cumings, J.; Rubloff, G. W.; Wang, Y., A Beaded-String Silicon Anode. ACS Nano 2013, 7 (3), 2717-2724;
29. 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 2013, 577, 57-63.
30. Liang, L.; Qi, Y.; Xue, F.; Bhattacharya, S.; Harris, S. J.; Chen, L.-Q., Nonlinear phase-field model for electrode-electrolyte interface evolution. Physical Review E 2012, 86 (5), 051609;
31. Qi, Y.; Xu, Q. C.; Van der Ven, A., Chemically induced crack instability when electrodes fracture. Journal of the Electrochemical Society 2012, 159 (11), A1838-A1843;
32. Shang, S.-L.; Hector, L. G., Jr.; Shi, S.*; Qi, Y.; Wang, Y.; Liu, Z.-K., Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory. Acta Materialia 2012, 60 (13-14), 5204-5216;
33. Shi, S.*; Lu, P.; Liu, Z.; Qi, Y.; Hector, L. G.; Li, H.; Harris, S. J., Direct calculation of Li-Ion transport in the solid electrolyte interphase. Journal of the American Chemical Society 2012, 134 (37), 15476-15487;
34. Wang, X.-L.; An, K.; Cai, L.; Feng, Z.; Nagler, S. E.; Daniel, C.; Rhodes, K. J.; Stoica, A. D.; Skorpenske, H. D.; Liang, C.; Zhang, W.; Kim, J.; Qi, Y.; Harris, S. J., Visualizing the chemistry and structure dynamics in lithium-ion batteries by in-situ neutron diffraction. Scientific Reports 2012, 2. art. no. 747
35. Johari, P.; Qi, Y.; Shenoy, V. B., The mixing mechanism during lithiation of Si negative electrode in Li-ion batteries: An ab initio molecular dynamics study. Nano Letters 2011, 11 (12), 5494-5500;
36. Leung, K.; Qi, Y.; Zavadil, K. R.; Jung, Y. S.; Dillon, A. C.; Cavanagh, A. S.; Lee, S. H.; 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 2011, 133 (37), 14741-14754;
37. Sheldon, B. W.; Soni, S. K.; Xiao, X.; Qi, Y., Stress contributions to solution thermodynamics in Li-Si alloys. Electrochemical and Solid State Letters 2011, 15 (1), A9-A11;
38. Deshpande, R.; Qi, Y.; Cheng, Y. T., Effects of concentration-dependent elastic modulus on diffusion-induced stresses for battery applications. Journal of the Electrochemical Society 2010, 157 (8), A967-A971; (Selected for Virtual Journal of Nanoscale Science & Technology)
39. Harris, S. J.; Deshpande, R. D.; Qi, Y.; Dutta, I.; Cheng, Y. T., Mesopores inside electrode particles can change the Li-ion transport mechanism and diffusion-induced stress. Journal of Materials Research 2010, 25 (8), 1433-1440;
40. Qi, Y.; Guo, H.*; Hector, L. G.; Timmons, A., Threefold increase in the Young's modulus of graphite negative electrode during lithium intercalation. Journal of the Electrochemical Society 2010, 157 (5), A558-A566;
41. Qi, Y.; Harris, S. J., In situ observation of strains during lithiation of a graphite electrode. Journal of the Electrochemical Society 2010, 157 (6), A741-A747;
42. 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 2010, 195 (19), 6825-6830.
Solid-Oxide and Hydrogen Fuel Cells
43. Das, T.*, Nicholas, J.D., Qi, Y., Long-range charge transfer and oxygen vacancy interactions in strontium ferrite, J. Mater. Chem. A 2017, DOI: 10.1039/C6TA10357J
44. Sen, F. G.*; Qi, Y.; Alpas, A. T., Anchoring platinum on graphene using metallic adatoms: a first principles investigation. Journal of Physics-Condensed Matter 2012, 24 (22), 225003; (IOP Selected, Lab Talk report: http://iopscience.iop.org/0953-8984/labtalk-article/49544, JPCM 2012 Highlight)
45. Qi, Y.; Lai, Y., Mesoscale modeling of the influence of morphology on the mechanical properties of proton exchange membranes. Polymer 2011, 52 (1), 201-210;
46. Brunello, G.; Lee, S. G.; Jang, S. S.; 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 2009, 1 (3) 033101; (Cover Article)
47. Soldera, A.; Qi, Y.; Capehart, W. T., Phase transition and morphology of polydispersed ABA(') triblock copolymers determined by continuous and discrete simulations. Journal of Chemical Physics 2009, 130 (6), 064902;
48. Wescott, J. T.; Qi, Y.; Subramanian, L.; Capehart, T. W., Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes. Journal of Chemical Physics 2006, 124 (13), 134702;
Diamond, DLC-Coating and Tribology
49. Sen, F. G.; Meng-Burany, X.; Lukitsch, M. J.; Qi, Y.; Alpas, A. T., Low friction and environmentally stable diamond-like carbon (DLC) coatings incorporating silicon, oxygen and fluorine sliding against aluminum. Surface & Coatings Technology 2013, 215, 340-349;
50. Sen, F. G.*; Qi, Y.; Alpas, A. T., Tribology of fluorinated diamond-like carbon coatings: first principles calculations and sliding experiments. Lubrication Science 2013, 25 (2), 111-121;
51. Abou Gharam, A.; Lukitsch, M. J.; Qi, Y.; Alpas, A. T., Role of oxygen and humidity on the tribo-chemical behavior of non-hydrogenated diamond-like carbon coatings. Wear 2011, 271 (9-10), 2157-2163;
52. Milas, I.; Qi, Y.; Sheldon, B. W.; Shenoy, V. B., First-principles study of void induced stresses at a diamond (100) grain boundary. Journal of Applied Physics 2011, 109 (3), 033518; (Selected for Virtual Journal of Nanoscale Science & Technology)
53. Sen, F. G.*; Qi, Y.; Alpas, A. T., Material transfer mechanisms between aluminum and fluorinated carbon interfaces. Acta Materialia 2011, 59 (7), 2601-2614.
54. Guo, H.*; Qi, Y., Environmental conditions to achieve low adhesion and low friction on diamond surfaces. Modelling and Simulation in Materials Science and Engineering 2010, 18 (3), 034008; (Invited Article)
55. Guo, H.*; Qi, Y.; Li, X., Adhesion at diamond/metal interfaces: A density functional theory study. Journal of Applied Physics 2010, 107 (3), 033722;
56. Guo, H.*; Xiao, X.; Qi, Y.; Xu, Z. H.; Li, X., Enhance diamond coating adhesion by oriented interlayer microcracking. Journal of Applied Physics 2009, 106 (12), 123514;
57. Kong, L. T.; Denniston, C.; Muser, M. H.; 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 2009, 11 (43), 10195-10203;
58. Qi, Y.; Sheldon, B. W.; Guo, H.*; Xiao, X., Kothari, A. K., Impact of surface chemistry on grain boundary induced intrinsic stress evolution during polycrystalline thin film growth. Physical Review Letters 2009, 102 (5), 056101;
59. Sen, F. G.*; Qi, Y.; Alapas, A. T., Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first principles investigation. Journal of Materials Research 2009, 24 (8), 2461-2470; (MRS “outstanding symposium paper”)
60. Guo, H.*; Qi, Y.; Li, X., Predicting the hydrogen pressure to achieve ultralow friction at diamond and diamondlike carbon surfaces from first principles. Applied Physics Letters 2008, 92 (24), 241921;
61. Xiao, X.; Sheldon, B. W.; Qi, Y.; Kothari, A. K., Intrinsic stress evolution in nanocrystalline diamond thin films with deposition temperature. Applied Physics Letters 2008, 92 (13), 131908; (Selected for Virtual Journal of Nanoscale Science & Technology)
62. Campaná, C. MH Muser, M. H., Denniston, C., Qi, Y., Perry, T. A., Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics. Journal of Applied Physics 2007, 102 (11), 113511;
63. Qi, Y.; Hector, L. G., Planar stacking effect on elastic stability of hexagonal boron nitride. Applied Physics Letters 2007, 90 (8), 081922;
64. Zhang, Q.; Qi, Y.; Hector, L.G., Cagin, T., Goddard, W. A., Origin of static friction and its relationship to adhesion at the atomic scale. Physical Review B 2007, 75 (14), 144114;
65. Qi, Y.; Konca, E.; 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 2006, 600 (15), 2955-2965;
66. Qi, Y.; Hector, L. G.; Ooi, N.; Adams, J. B., A first principles study of adhesion and adhesive transfer at Al(111)/graphite(0001). Surface Science 2005, 581 (2-3), 155-168;
67. Zhang, Q.; Qi, Y.; Hector, L. G.; Çaǧın, T.; Goddard, W. A; Atomic simulations of kinetic friction and its velocity dependence at Al/Al and α -Al2O3/ α -Al2O3 interfaces. Physical Review B 2005, 72 (4), 045406;
68. Qi, Y.; Hector, L. G., Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study. Physical Review B 2004, 69 (23), 235401;
69. Zhang, Q., Çaǧın, T., van Duin, A., Goddard, W. A., Qi, Y., Hector, L. G., Adhesion and nonwetting-wetting transition in the Al/α− Al2O3 interface, Physical Review B 2004, 69 (4), 045423;
70. Qi, Y.; Hector, L. G., Hydrogen effect on adhesion and adhesive transfer at aluminum/diamond interfaces. Physical Review B 2003, 68 (20), 201403.
71. Qi, Y.; Cheng, Y. T.; Çaǧın, T.; Goddard, W. A., Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies. Physical Review B 2002, 66 (8), 085420;
72. Goddard, W. A.; Çaǧın, T.; Qi, Y.; Zhou, Y.; Che, J.. First Principles Multiscale Modeling of Physico-Chemical Aspects of Tribology, Tribology Series 2001, 39, 15-33
Deformation Mechanism and Phase Transformation
73. Liu, J.L.*, Huang, Z., Pan, Z., Wei, Q.M., Li, X.D., Qi, Y., Atomistic origin of deformation twinning in biomineral aragonite, Phys. Rev. Lett. (2017) In press
74. Oliver, D. J.; Paul, W.; El Ouali, M.; Hagedorn, T.; Miyahara, Y.; Qi, Y.; Gruetter, P. H., One-to-one spatially matched experiment and atomistic simulations of nanometre-scale indentation. Nanotechnology 2014, 25 (2), 025701;
75. Sen, F. G.*; Alpas, A. T.; van Duin, A. C. T.; Qi, Y., Oxidation-assisted ductility of aluminium nanowires. Nature Communications 2014, 5; art. no. 3959.
76. Sen, F. G.*; Qi, Y.; van Duin, A. C. T.; Alpas, A. T., Oxidation induced softening in Al nanowires. Applied Physics Letters 2013, 102 (5);
77. Oliver, D. J.; Maassen, J.; El Ouali, M.; Paul, W.; Hagedorn, T.; Miyahara, Y.; Qi, Y.; Guo, H.; Gruetter, P., Conductivity of an atomically defined metallic interface. Proceedings of the National Academy of Sciences of the United States of America 2012, 109 (47), 19097-19102; (Reported by Phys.org, ZeitNews, redOrbit as research news)
78. Du, N.*; Qi, Y.; Krajewski, P. E.; Bower, A. F., The effect of solute atoms on aluminum grain boundary sliding at elevated temperature. Metallurgical and Materials Transactions A 2011, 42A (3), 651-659;
79. Krajewski, P. E.; Hector, L. G.; Qi, Y.; Mishra, R. K.; Sachdev, A. K.; Bower, A. F.; Curtin, W. A., Atoms to autos: A multi-scale approach to modeling aluminum deformation. JOM 2011, 63 (11), 24-32; (Invited Article)
80. Du, N.*; Qi, Y.; Krajewski, P. E.; Bower, A. F., Aluminum S3 grain boundary sliding enhanced by vacancy diffusion. Acta Materialia 2010, 58 (12), 4245-4252;
81. Ward, D. K., Farkas, D., J Lian, J., Curtin, W. A. Wang, J., Kim, K. S., Qi, Y., Engineering size-scaling of plastic deformation in nanoscale asperities, Proceedings of the National Academy of Sciences 2009, 106 (24) 9580-9585;
82. Cipoletti, D. E.; Bower, A. F.; Qi, Y.; Krajewski, P. E., The influence of heterogeneity in grain boundary sliding resistance on the constitutive behavior of AA5083 during high-temperature deformation. Materials Science and Engineering A 2009, 504 (1-2), 175-182;
83. Xia, S.; Qi, Y.; Perry, T. A.; Kim, K. S., Strength characterization of Al/Si interfaces: A hybrid method of nanoindentation and finite element analysis. Acta Materialia 2009, 57 (3), 695-707;
84. Yasi, J. A.; Nogaret, T.; Trinkle, D. R.; Qi, Y.; Hector, L. G.; 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 2009, 17 (5), 055012;
85. Noreyan, A.; Qi, Y.; Stoilov, V., Critical shear stresses at aluminum-silicon interfaces. Acta Materialia 2008, 56 (14), 3461-3469;
86. Qi, Y.; Krajewski, P. E., Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation. Acta Materialia 2007, 55 (5), 1555-1563;
87. Qi, Y.; Mishra, R. K., Ab initio study of the effect of solute atoms on the stacking fault energy in aluminum. Physical Review B 2007, 75 (22), 224105;
88. Wu, X. L.; Qi, Y.; Zhu, Y. T., Partial-mediated slips in nanocrystalline Ni at high strain rate. Applied Physics Letters 2007, 90 (22), 221911;
89. Ward, D. K.*; Curtin, W. A.; Qi, Y., Aluminum-silicon interfaces and nanocomposites: A molecular dynamics study. Composites Science and Technology 2006, 66 (9), 1151-1161;
90. Ward, D. K.*; Curtin, W. A.; Qi, Y., Mechanical behavior of aluminum-silicon nanocomposites: A molecular dynamics study. Acta Materialia 2006, 54 (17), 4441-4451;
91. Qi, Y.; Çaǧın, T.; Kimura, Y.; Goddard, W. A., Viscosities of liquid metal alloys from nonequilibrium molecular dynamics. Journal of Computer-Aided Materials Design 2002, 8 (2-3), 233-243;
92. Qi, Y.; Çaǧın, T.; Johnson, W. L.; Goddard, W. A., Melting and crystallization in Ni nanoclusters: The mesoscale regime. Journal of Chemical Physics 2001, 115 (1), 385-394;
93. Qi, Y.; Strachan, A.; Çaǧın, T.; Goddard, W. A., Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni. Materials Science and Engineering A 2001, 309, 156-159.
94. Çaǧın, T. Che, J., Qi, Y., Zhou, J., Demiralp, E., Gao, G., Goddard, W. A., Computational materials chemistry at the nanoscale”, Journal of Nanoparticle Research 1999, 1 (1) 51-69
95. Ikeda, H.; Qi, Y.; Çaǧın, T.; Samwer, K., Johnson, W. L., Goddard, W. A., Strain rate induced amorphization in metallic nanowires. Physical Review Letters 1999, 82 (14), 2900-2903;
96. Qi, Y.; Çaǧın, T.; Kimura, Y.; Goddard, W. A., Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni. Physical Review B 1999, 59 (5), 3527-3533.
Others
97. Qi, Y.; Çaǧın, T.; Goddard, W.A, MPiSIM: Massively parallel simulation tool for metallic system. Journal of Computer-Aided Materials Design 2002, 8 (2-3), 185-192;