Professor Yue Qi is the Joan Wernig Sorensen Professor of Engineering at Brown University. She received her B.S. degree in Materials Science and Computer Science from Tsinghua University and her Ph.D. degree in Materials Science from Caltech. She spent the next 12 years working at the General Motors R&D Center. At GM, she developed multi-scale models starting from the atomistic level to solve engineering problems related to lightweight alloys, fuel cells, and batteries. She transitioned from industry to academia in 2013 and served on the faculty in the Chemical Engineering and Materials Science Department at Michigan State University till 2020.
Professor Qi and her “Materials Simulation for Clean Energy” Lab develop multi-scale simulations methods to design materials atom by atom. All of the materials she studied are critically important for an energy-efficient and sustainable future.
She is passionate about increasing diversity in Engineering and was the inaugurate Associate Dean for Inclusion and Diversity in the College of Engineering at MSU between 2018-2020.
| Jagad, Harsh Dilipkumar, Fu, Jintao, Fullerton, William R., Li, Christopher Y., Detsi, Eric, Qi, Yue. "A Physics-based Model Assisted by Machine-Learning for Sodium-ion Batteries with both Liquid and Solid Electrolytes." Journal of The Electrochemical Society, vol. 171, no. 6, 2024, pp. 060516. |
| Dai, Zhenghong, You, Shuai, Chakraborty, Dwaipayan, Li, Shunran, Zhang, Yadong, Ranka, Anush, Barlow, Stephen, Berry, Joseph J., Marder, Seth R., Guo, Peijun, Qi, Yue, Zhu, Kai, Padture, Nitin P. "Connecting Interfacial Mechanical Adhesion, Efficiency, and Operational Stability in High Performance Inverted Perovskite Solar Cells." ACS Energy Letters, vol. 9, no. 4, 2024, pp. 1880-1887. |
| Pechersky-Savich, Tali, Xu, Boyuan, Varenik, Maxim, Li, Junying, Wachtel, Ellen, Ehre, David, Routh, Prahlad K., Marcella, Nicholas, Frenkel, Anatoly I., Qi, Yue, Lubomirsky, Igor. "Correlated Displacement of Dynamic Elastic Dipoles Produces Nonclassical Electrostriction in Zr-Doped Ceria." Chemistry of Materials, 2024. |
| Hsieh, I-Ta, Wu, Yuqin, Li, Bin, Qi, Yue. "First-principles study of the structures and redox mechanisms of Ni-rich lithium nickel manganese cobalt oxides." Solid State Ionics, vol. 411, 2024, pp. 116556. |
| Quilty, Calvin D., Marin Bernardez, Edelmy J., Nicoll, Andrew, Hossain, MD Jamil, Kingan, Arun, Arnot, David J., Mohamed, Hafsa A., O'Connor, Ciara L., Tong, Xiao, Jaye, Cherno, Fischer, Daniel A., Wang, Lei, Qi, Yue, Takeuchi, Esther S., Marschilok, Amy C., Yan, Shan, Bock, David C., Takeuchi, Kenneth J. "Lithium-ion battery functionality over broad operating conditions via local high concentration fluorinated ester electrolytes." RSC Applied Interfaces, 2024. |
| Xu, Boyuan, Park, Jiyun, Zhang, Dawei, De Santiago, Héctor A, Li, Wei, Liu, Xingbo, Luo, Jian, Lany, Stephan, Qi, Yue. "Local Ordering, Distortion, and Redox Activity in (La0.75Sr0.25)(Mn0.25Fe0.25Co0.25Al0.25)O3 Investigated by a Computational Workflow for Compositionally Complex Perovskite Oxides." Chemistry of Materials, vol. 36, no. 10, 2024, pp. 4990-5001. |
| Park, Jiyun, Xu, Boyuan, Pan, Jie, Zhang, Dawei, Lany, Stephan, Liu, Xingbo, Luo, Jian, Qi, Yue. "Accurate prediction of oxygen vacancy concentration with disordered A-site cations in high-entropy perovskite oxides." npj Computational Materials, vol. 9, no. 29, 2023. |
| Zhang, Dawei, De Santiago, Héctor A., Xu, Boyuan, Liu, Cijie, Trindell, Jamie A., Li, Wei, Park, Jiyun, Rodriguez, Mark A., Coker, Eric N., Sugar, Joshua D., McDaniel, Anthony H., Lany, Stephan, Ma, Liang, Wang, Yi, Collins, Gregory, Tian, Hanchen, Li, Wenyuan, Qi, Yue, Liu, Xingbo, Luo, Jian. "Compositionally Complex Perovskite Oxides for Solar Thermochemical Water Splitting." Chemistry of Materials, vol. 35, no. 5, 2023, pp. 1901-1915. |
| Wu, Qisheng, McDowell, Matthew T., Qi, Yue. "Effect of the Electric Double Layer (EDL) in Multicomponent Electrolyte Reduction and Solid Electrolyte Interphase (SEI) Formation in Lithium Batteries." Journal of the American Chemical Society, vol. 145, no. 4, 2023, pp. 2473-2484. |
| Zhang, Wendy, Gu, Chaoxuan, Wang, Yi, Ware, Skyler D., Lu, Lingxiang, Lin, Song, Qi, Yue, See, Kimberly A. "Improving the Mg Sacrificial Anode in Tetrahydrofuran for Synthetic Electrochemistry by Tailoring Electrolyte Composition." JACS Au, vol. 3, no. 8, 2023, pp. 2280-2290. |
| Qi, Yue, Swift, Michael W., Fuller, Elliot J., Talin, A. Alec. "Interface potentials inside solid-state batteries: Origins and implications." MRS Bulletin, 2023. |
| Varenik, Maxim, Xu, Boyuan, Li, Junying, Gaver, Elad, Wachtel, Ellen, Ehre, David, Routh, Prahlad K., Khodorov, Sergey, Frenkel, Anatoly I., Qi, Yue, Lubomirsky, Igor. "Lead-free Zr-doped ceria ceramics with low permittivity displaying giant electrostriction." Nature Communications, vol. 14, no. 1, 2023. |
| Efaw, Corey M., Wu, Qisheng, Gao, Ningshengjie, Zhang, Yugang, Zhu, Haoyu, Gering, Kevin, Hurley, Michael F., Xiong, Hui, Hu, Enyuan, Cao, Xia, Xu, Wu, Zhang, Ji-Guang, Dufek, Eric J., Xiao, Jie, Yang, Xiao-Qing, Liu, Jun, Qi, Yue, Li, Bin. "Localized high-concentration electrolytes get more localized through micelle-like structures." Nature Materials, vol. 22, no. 12, 2023, pp. 1531-1539. |
| Park, Jiyun, Nicholas, Jason D., Qi, Yue. "Surface Gibbs free energy analyses of Sr segregation in lanthanum strontium iron oxide." Surface Science, vol. 732, 2023, pp. 122268. |
| Abbaspourtamijani, Ali, Chakraborty, Dwaipayan, White, Henry Sheldon, Neurock, Matthew, Qi, Yue. "Tailoring Ag Electron Donating Ability for Organohalide Reduction: A Bilayer Electrode Design." Langmuir, vol. 39, no. 44, 2023, pp. 15705-15715. |
| Hossain, Md Jamil, Wu, Qisheng, Marin Bernardez, Edelmy J., Quilty, Calvin D., Marschilok, Amy C., Takeuchi, Esther S., Bock, David C., Takeuchi, Kenneth J., Qi, Yue. "The Relationship between Ionic Conductivity and Solvation Structures of Localized High-Concentration Fluorinated Electrolytes for Lithium-Ion Batteries." The Journal of Physical Chemistry Letters, 2023, pp. 7718-7731. |
| Zhang, Dawei, Park, Jiyun, Xu, Boyuan, Liu, Cijie, Li, Wei, Liu, Xingbo, Qi, Yue, Luo, Jian. "Unusual aliovalent doping effects on oxygen non-stoichiometry in medium-entropy compositionally complex perovskite oxides." Dalton Transactions, 2023. |
| Wu, Meiling, Zhang, Xin, Zhao, Yun, Yang, Chunpeng, Jing, Shuangshuang, Wu, Qisheng, Brozena, Alexandra, Miller, Jeffrey T., Libretto, Nicole J., Wu, Tianpin, Bhattacharyya, Sahana, Garaga, Mounesha N., Zhang, Yugang, Qi, Yue, Greenbaum, Steven G., Briber, Robert M., Yan, Yushan, Hu, Liangbing. "A high-performance hydroxide exchange membrane enabled by Cu2+-crosslinked chitosan." Nature Nanotechnology, vol. 17, no. 6, 2022, pp. 629-636. |
| Lin, Yuxiao, Ticey, Jeremy, Oleshko, Vladimir, Zhu, Yujie, Zhao, Xinsheng, Wang, Chunsheng, Cumings, John, Qi, Yue. "Carbon-Nanotube-Encapsulated-Sulfur Cathodes for Lithium–Sulfur Batteries: Integrated Computational Design and Experimental Validation." Nano Letters, vol. 22, no. 1, 2022, pp. 441-447. |
| Swift, Michael W., Jagad, Harsh, Park, Jiyun, Qie, Yu, Wu, Yuqin, Qi, Yue. "Predicting low-impedance interfaces for solid-state batteries." Current Opinion in Solid State and Materials Science, vol. 26, no. 3, 2022, pp. 100990. |
| Feng, Min, Yang, Chi-Ta, Qi, Yue. "The Critical Stack Pressure to Alter Void Generation at Li/Solid-Electrolyte Interfaces during Stripping." Journal of The Electrochemical Society, vol. 169, no. 9, 2022, pp. 090526. |
| Jagad, Harsh D., Harris, Stephen J., Sheldon, Brian W., Qi, Yue. "Tradeoff between the Ion Exchange-Induced Residual Stress and Ion Transport in Solid Electrolytes." Chemistry of Materials, 2022. |
| Yang, Chunpeng, Wu, Qisheng, Xie, Weiqi, Zhang, Xin, Brozena, Alexandra, Zheng, Jin, Garaga, Mounesha N., Ko, Byung Hee, Mao, Yimin, He, Shuaiming, Gao, Yue, Wang, Pengbo, Tyagi, Madhusudan, Jiao, Feng, Briber, Robert, Albertus, Paul, Wang, Chunsheng, Greenbaum, Steven, Hu, Yan-Yan, Isogai, Akira, Winter, Martin, Xu, Kang, Qi, Yue, Hu, Liangbing. "Copper-coordinated cellulose ion conductors for solid-state batteries." Nature, vol. 598, no. 7882, 2021, pp. 590-596. |
| Liu, Zhe, Li, Yunsong, Ji, Yanzhou, Zhang, Qinglin, Xiao, Xingcheng, Yao, Yan, Chen, Long-Qing, Qi, Yue. "Dendrite-free Lithium Based on Lessons Learned from Lithium and Magnesium Electrodeposition Morphology Simulations." Cell Reports Physical Science, 2021, pp. 100294. |
| Feng, Min, Pan, Jie, Qi, Yue. "Impact of Electronic Properties of Grain Boundaries on the Solid Electrolyte Interphases (SEIs) in Li-ion Batteries." The Journal of Physical Chemistry C, vol. 125, no. 29, 2021, pp. 15821-15829. |
| Dai Z, Yadavalli SK, Chen M, Abbaspourtamijani A, Qi Y, Padture NP. "Interfacial toughening with self-assembled monolayers enhances perovskite solar cell reliability." Science, vol. 372, no. 6542, 2021, pp. 618-622. |
| Noel, Monique N., Smiadak, David M., Pan, Jie, Qi, Yue, Zevalkink, Alexandra. "Investigation of (001), (010), and (100) surface termination and surface energies of the Zintl Ca5Ga2Sb6." Surface Science, vol. 714, 2021, pp. 121918. |
| Yang, Chi-Ta, Qi, Yue. "Maintaining a Flat Li Surface during the Li Stripping Process via Interface Design." Chemistry of Materials, vol. 33, no. 8, 2021, pp. 2814-2823. |
| Swift, Michael W., Swift, James W., Qi, Yue. "Modeling the electrical double layer at solid-state electrochemical interfaces." Nature Computational Science, vol. 1, no. 3, 2021, pp. 212-220. |
| Zhang, Meng, Rao, Zhaoxia, Kim, Kyung-Suk, Qi, Yue, Fang, Liang, Sun, Kun, Chason, Eric. "Molecular dynamics simulation of stress induced by energetic particle bombardment in Mo thin films." Materialia, vol. 16, 2021, pp. 101043. |
| Hu, Genzhi, Zhou, Quan, Bhatlawande, Aishwarya, Park, Jiyun, Termuhlen, Robert, Ma, Yuxi, Bieler, Thomas R., Yu, Hui-Chia, Qi, Yue, Hogan, Timothy, Nicholas, Jason D. "Patterned nickel interlayers for enhanced silver wetting, spreading and adhesion on ceramic substrates." Scripta Materialia, vol. 196, 2021, pp. 113767. |
| Nation L, Wu Y, Liu X, Chi M, Wu Y, Qi Y, Sheldon BW. "Redox-couple investigations in Si-doped Li-rich cathode materials." Physical Chemistry Chemical Physics, vol. 23, no. 4, 2021, pp. 2780-2791. |
| Fuller, Elliot J., Strelcov, Evgheni, Weaver, Jamie L., Swift, Michael W., Sugar, Joshua D., Kolmakov, Andrei, Zhitenev, Nikolai, McClelland, Jabez J., Qi, Yue, Dura, Joseph A., Talin, A. Alec. "Spatially Resolved Potential and Li-Ion Distributions Reveal Performance-Limiting Regions in Solid-State Batteries." ACS Energy Letters, vol. 6, no. 11, 2021, pp. 3944-3951. |
| Qi, Yue, Ban, Chunmei, Harris, Stephen J. "A New General Paradigm for Understanding and Preventing Li Metal Penetration through Solid Electrolytes." Joule, vol. 4, no. 12, 2020, pp. 2599-2608. |
| Das, Tridip, Nicholas, Jason D., Qi, Yue. "Composition, crystallography, and oxygen vacancy ordering impacts on the oxygen ion conductivity of lanthanum strontium ferrite." Physical Chemistry Chemical Physics, vol. 22, no. 17, 2020, pp. 9723-9733. |
| Wang, Luning, Lin, Yuxiao, DeCarlo, Samantha, Wang, Yi, Leung, Kevin, Qi, Yue, Xu, Kang, Wang, Chunsheng, Eichhorn, Bryan W. "Compositions and Formation Mechanisms of Solid-Electrolyte Interphase on Microporous Carbon/Sulfur Cathodes." Chemistry of Materials, vol. 32, no. 9, 2020, pp. 3765-3775. |
| Thenuwara, Akila C., Shetty, Pralav P., Kondekar, Neha, Sandoval, Stephanie E., Cavallaro, Kelsey, May, Richard, Yang, Chi-Ta, Marbella, Lauren E., Qi, Yue, McDowell, Matthew T. "Efficient Low-Temperature Cycling of Lithium Metal Anodes by Tailoring the Solid-Electrolyte Interphase." ACS Energy Letters, vol. 5, no. 7, 2020, pp. 2411-2420. |
| Park, Jiyun, Phongpreecha, Thanaphong, Nicholas, Jason D., Qi, Yue. "Enhanced liquid metal wetting on oxide surfaces via patterned particles." Acta Materialia, vol. 199, 2020, pp. 551-560. |
| Tian, Hong-Kang, Chakraborty, Aritra, Talin, A. Alec, Eisenlohr, Philip, Qi, Yue. "Evaluation of The Electrochemo-Mechanically Induced Stress in All-Solid-State Li-Ion Batteries." Journal of The Electrochemical Society, vol. 167, no. 9, 2020, pp. 090541. |
| O’Hearn, Kurt A., Swift, Michael W., Liu, Jialin, Magoulas, Ilias, Piecuch, Piotr, van Duin, Adri C. T., Aktulga, H. Metin, Qi, Yue. "Optimization of the Reax force field for the lithium–oxygen system using a high fidelity charge model." The Journal of Chemical Physics, vol. 153, no. 8, 2020, pp. 084107. |
| Bi, Yujing, Tao, Jinhui, Wu, Yuqin, Li, Linze, Xu, Yaobin, Hu, Enyuan, Wu, Bingbin, Hu, Jiangtao, Wang, Chongmin, Zhang, Ji-Guang, Qi, Yue, Xiao, Jie. "Reversible planar gliding and microcracking in a single-crystalline Ni-rich cathode." Science, vol. 370, no. 6522, 2020, pp. 1313-1317. |
| Yang, Chi-Ta, Lin, Yu-Xiao, Li, Binsong, Xiao, Xingcheng, Qi, Yue. "The Bonding Nature and Adhesion of Polyacrylic Acid Coating on Li-Metal for Li Dendrite Prevention." ACS Applied Materials & Interfaces, vol. 12, no. 45, 2020, pp. 51007-51015. |
| Lin, Yuxiao, Zheng, Jing, Wang, Chunsheng, Qi, Yue. "The origin of the two-plateaued or one-plateaued open circuit voltage in Li–S batteries." Nano Energy, vol. 75, 2020, pp. 104915. |
| Sinz, Paul, Swift, Michael W., Brumwell, Xavier, Liu, Jialin, Kim, Kwang Jin, Qi, Yue, Hirn, Matthew. "Wavelet scattering networks for atomistic systems with extrapolation of material properties." The Journal of Chemical Physics, vol. 153, no. 8, 2020, pp. 084109. |
| Phongpreecha, Thanaphong, Liu, Jialin, Hodge, David B., Qi, Yue. "Adsorption of Lignin β-O-4 Dimers on Metal Surfaces in Vacuum and Solvated Environments." ACS Sustainable Chemistry & Engineering, vol. 7, no. 2, 2019, pp. 2667-2678. |
| Liu, Jialin, Wang, Qigui, Qi, Yue. "Atomistic simulation of the formation and fracture of oxide bifilms in cast aluminum." Acta Materialia, vol. 164, 2019, pp. 673-682. |
| Kang, Ning, Lin, Yuxiao, Yang, Li, Lu, Dongping, Xiao, Jie, Qi, Yue, Cai, Mei. "Cathode porosity is a missing key parameter to optimize lithium-sulfur battery energy density." Nature Communications, vol. 10, no. 1, 2019. |
| Liu, Jialin, Wang, Qigui, Qi, Yue. "Connecting Oxide Bifilms’ Properties from Atomistic Simulations with Virtual Casting of Aluminum." Shape Casting, 2019, pp. 45-51. |
| Li, Yunsong, Qi, Yue. "Energy landscape of the charge transfer reaction at the complex Li/SEI/electrolyte interface." Energy & Environmental Science, vol. 12, no. 4, 2019, pp. 1286-1295. |
| Swift, Michael W., Qi, Yue. "First-Principles Prediction of Potentials and Space-Charge Layers in All-Solid-State Batteries." Physical Review Letters, vol. 122, no. 16, 2019, pp. 167701. |
| Dong, Xiaoli, Lin, Yuxiao, Li, Panlong, Ma, Yuanyuan, Huang, Jianhang, Bin, Duan, Wang, Yonggang, Qi, Yue, Xia, Yongyao. "High‐Energy Rechargeable Metallic Lithium Battery at −70 °C Enabled by a Cosolvent Electrolyte." Angewandte Chemie International Edition, vol. 58, no. 17, 2019, pp. 5623-5627. |
| Harris, Oliver C., Lin, Yuxiao, Qi, Yue, Leung, Kevin, Tang, Maureen H. "How Transition Metals Enable Electron Transfer through the SEI: Part I. Experiments and Butler-Volmer Modeling." Journal of The Electrochemical Society, vol. 167, no. 1, 2019, pp. 013502. |
| Tian, Hong-Kang, Liu, Zhe, Ji, Yanzhou, Chen, Long-Qing, Qi, Yue. "Interfacial Electronic Properties Dictate Li Dendrite Growth in Solid Electrolytes." Chemistry of Materials, vol. 31, no. 18, 2019, pp. 7351-7359. |
| Xu, Jiagang, Tian, Hong-Kang, Qi, Ji, Qi, Yue, Zhang, Qinglin, Xiao, Xingcheng. "Mechanical and Electronic Stabilization of Solid Electrolyte Interphase with Sulfite Additive for Lithium Metal Batteries." Journal of The Electrochemical Society, vol. 166, no. 14, 2019, pp. A3201-A3206. |
| Liu, Zhe, Lu, Peng, Zhang, Qinglin, Xiao, Xingcheng, Qi, Yue, Chen, Long-Qing. "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, no. 18, 2018, pp. 5508-5514. |
| Das, Tridip, Nicholas, Jason D., Sheldon, Brian W., Qi, Yue. "Anisotropic chemical strain in cubic ceria due to oxygen-vacancy-induced elastic dipoles." Physical Chemistry Chemical Physics, vol. 20, no. 22, 2018, pp. 15293-15299. |
| Phongpreecha, Thanaphong, Nicholas, Jason D., Bieler, Thomas R., Qi, Yue. "Computational design of metal oxides to enhance the wetting and adhesion of silver-based brazes on yttria-stabilized-zirconia." Acta Materialia, vol. 152, 2018, pp. 229-238. |
| Tian, Hong-Kang, Xu, Bo, Qi, Yue. "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, 2018, pp. 79-86. |
| Yulaev, Alexander, Oleshko, Vladimir, Haney, Paul, Liu, Jialin, Qi, Yue, Talin, A. Alec, Leite, Marina S., Kolmakov, Andrei. "From Microparticles to Nanowires and Back: Radical Transformations in Plated Li Metal Morphology Revealed via in Situ Scanning Electron Microscopy." Nano Letters, vol. 18, no. 3, 2018, pp. 1644-1650. |
| Lin, Chuan-Fu, Qi, Yue, Gregorczyk, Keith, Lee, Sang Bok, Rubloff, Gary W. "Nanoscale Protection Layers To Mitigate Degradation in High-Energy Electrochemical Energy Storage Systems." Accounts of Chemical Research, vol. 51, no. 1, 2018, pp. 97-106. |
| Wang, Aiping, Kadam, Sanket, Li, Hong, Shi, Siqi, Qi, Yue. "Review on modeling of the anode solid electrolyte interphase (SEI) for lithium-ion batteries." npj Computational Materials, vol. 4, no. 1, 2018, pp. 15. |
| Nation, Leah, Wu, Yan, James, Christine, Qi, Yue, Powell, Bob R., Sheldon, Brian W. "Si-doped high-energy Li1.2Mn0.54Ni0.13Co0.13O2 cathode with improved capacity for lithium-ion batteries." Journal of Materials Research, vol. 33, no. 24, 2018, pp. 4182-4191. |
| Li, Yunsong, Qi, Yue. "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, no. 20, 2018, pp. 10755-10764. |
| Liu, Jialin, Huang, Zaiwang, Pan, Zhiliang, Wei, Qiuming, Li, Xiaodong, Qi, Yue. "Atomistic Origin of Deformation Twinning in Biomineral Aragonite." Physical Review Letters, vol. 118, no. 10, 2017, pp. 105501. |
| Kim, Kwang Jin, Wortman, James, Kim, Sung-Yup, Qi, Yue. "Atomistic Simulation Derived Insight on the Irreversible Structural Changes of Si Electrode during Fast and Slow Delithiation." Nano Letters, vol. 17, no. 7, 2017, pp. 4330-4338. |
|
Yue Qi, John Moote, Qian Lin, Stephen J Harris.
"Battery module for mitigating gas accumulation and methods thereof." 2017.
|
| Pan, Jie, Lany, Stephan, Qi, Yue. "Computationally Driven Two-Dimensional Materials Design: What Is Next?." ACS Nano, vol. 11, no. 8, 2017, pp. 7560-7564. |
| Das, Tridip, Nicholas, Jason D., Qi, Yue. "First-Principles Studies of Oxygen Vacancy Interactions and Their Impact on Oxygen Migration in Lanthanum Strontium Ferrite." ECS Transactions, vol. 78, no. 1, 2017, pp. 2807-2814. |
| Suo, Liumin, Oh, Dahyun, Lin, Yuxiao, Zhuo, Zengqing, Borodin, Oleg, Gao, Tao, Wang, Fei, Kushima, Akihiro, Wang, Ziqiang, Kim, Ho-Cheol, Qi, Yue, Yang, Wanli, Pan, Feng, Li, Ju, Xu, Kang, Wang, Chunsheng. "How Solid-Electrolyte Interphase Forms in Aqueous Electrolytes." Journal of the American Chemical Society, vol. 139, no. 51, 2017, pp. 18670-18680. |
| Nation, Leah, Li, Juchuan, James, Christine, Qi, Yue, Dudney, Nancy, Sheldon, Brian W. "In situ stress measurements during electrochemical cycling of lithium-rich cathodes." Journal of Power Sources, vol. 364, 2017, pp. 383-391. |
| Xiong, Sang, Li, Yunsong, Sun, Jianlin, Qi, Yue. "Integrated Computation and Experimental Investigation on the Adsorption Mechanisms of Anti-Wear and Anti-Corrosion Additives on Copper." The Journal of Physical Chemistry C, vol. 121, no. 40, 2017, pp. 21995-22003. |
| Das, Tridip, Nicholas, Jason D., Qi, Yue. "Long-range charge transfer and oxygen vacancy interactions in strontium ferrite." Journal of Materials Chemistry A, vol. 5, no. 9, 2017, pp. 4493-4506. |
| Das, Tridip, Nicholas, Jason D., Qi, Yue. "Polaron size and shape effects on oxygen vacancy interactions in lanthanum strontium ferrite." Journal of Materials Chemistry A, vol. 5, no. 47, 2017, pp. 25031-25043. |
| Tian, Hong-Kang, Qi, Yue. "Simulation of the Effect of Contact Area Loss in All-Solid-State Li-Ion Batteries." Journal of The Electrochemical Society, vol. 164, no. 11, 2017, pp. E3512-E3521. |
| Stournara ME, Kumar R, Qi Y, Sheldon BW. "Ab initio diffuse-interface model for lithiated electrode interface evolution." Physical Review E, vol. 94, no. 1, 2016, pp. 012802. |
| Ostadhossein, Alireza, Kim, Sung-Yup, Cubuk, Ekin D., Qi, Yue, van Duin, Adri 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, vol. 120, no. 13, 2016, pp. 2114-2127. |
| James, Christine, Wu, Yan, Sheldon, Brian, Qi, Yue. "Computational Analysis of Coupled Anisotropic Chemical Expansion in Li2-XMnO3-δ." MRS Advances, vol. 1, no. 15, 2016, pp. 1037-1042. |
| Li, Yunsong, Leung, Kevin, Qi, Yue. "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, no. 10, 2016, pp. 2363-2370. |
| Lin, Yu-Xiao, Liu, Zhe, Leung, Kevin, Chen, Long-Qing, Lu, Peng, Qi, Yue. "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, 2016, pp. 221-230. |
| Pan, Jie, Zhang, Qinglin, Xiao, Xingcheng, Cheng, Yang-Tse, Qi, Yue. "Design of Nanostructured Heterogeneous Solid Ionic Coatings through a Multiscale Defect Model." ACS Applied Materials & Interfaces, vol. 8, no. 8, 2016, pp. 5687-5693. |
| 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, vol. 163, no. 3, 2016, pp. A592-A598. |
| Kim, Sung-Yup, Ostadhossein, Alireza, van Duin, Adri C. T., Xiao, Xingcheng, Gao, Huajian, Qi, Yue. "Self-generated concentration and modulus gradient coating design to protect Si nano-wire electrodes during lithiation." Physical Chemistry Chemical Physics, vol. 18, no. 5, 2016, pp. 3706-3715. |
| Wang, Fei, Lin, Yuxiao, Suo, Liumin, Fan, Xiulin, Gao, Tao, Yang, Chongyin, Han, Fudong, Qi, Yue, Xu, Kang, Wang, Chunsheng. "Stabilizing high voltage LiCoO2 cathode in aqueous electrolyte with interphase-forming additive." Energy & Environmental Science, vol. 9, no. 12, 2016, pp. 3666-3673. |
| Zhang, Qinglin, Pan, Jie, Lu, Peng, Liu, Zhongyi, Verbrugge, Mark W., Sheldon, Brian W., Cheng, Yang-Tse, Qi, Yue, Xiao, Xingcheng. "Synergetic Effects of Inorganic Components in Solid Electrolyte Interphase on High Cycle Efficiency of Lithium Ion Batteries." Nano Letters, vol. 16, no. 3, 2016, pp. 2011-2016. |
| James, Christine, Wu, Yan, Sheldon, Brian W., Qi, Yue. "The impact of oxygen vacancies on lithium vacancy formation and diffusion in Li2-MnO3-." Solid State Ionics, vol. 289, 2016, pp. 87-94. |
| Verbrugge, Mark W., Qi, Yue, Baker, Daniel R., Cheng, Yang-Tse. "Diffusion-Induced Stress within Core-Shell Structures and Implications for Robust Electrode Design and Materials Selection." Advances in Electrochemical Sciences and Engineering, edited by R.C. Alkire, P.N. Bartlett and J. Lipkowski, John Wiley & Sons, Ltd., 2015, pp. 193-226. |
| Sun, Sheng, Qi, Yue, Zhang, Tong-Yi. "Dissecting graphene capacitance in electrochemical cell." Electrochimica Acta, vol. 163, 2015, pp. 296-302. |
| Pan, Jie, Cheng, Yang-Tse, Qi, Yue. "General method to predict voltage-dependent ionic conduction in a solid electrolyte coating on electrodes." Physical Review B, vol. 91, no. 13, 2015, pp. 134116. |
| Chen, Lei, Zhang, Hao Wei, Liang, Lin Yun, Liu, Zhe, Qi, Yue, Lu, Peng, Chen, James, Chen, Long-Qing. "Modulation of dendritic patterns during electrodeposition: A nonlinear phase-field model." Journal of Power Sources, vol. 300, 2015, pp. 376-385. |
| Kim, Kwang Jin, Qi, Yue. "Vacancies in Si Can Improve the Concentration-Dependent Lithiation Rate: Molecular Dynamics Studies of Lithiation Dynamics of Si Electrodes." The Journal of Physical Chemistry C, vol. 119, no. 43, 2015, pp. 24265-24275. |
| Chen, J., Sun, T., Qi, Y., Li, X. "A Coupled Penetration-Tension Method for Evaluating the Reliability of Battery Separators." ECS Electrochemistry Letters, vol. 3, no. 6, 2014, pp. A41-A44. |
| Chen, Jianchao, Yan, Yongda, Sun, Tao, Qi, Yue, Li, Xiaodong. "Deformation and fracture behaviors of microporous polymer separators for lithium ion batteries." RSC Advances, vol. 4, no. 29, 2014, pp. 14904. |
| Stournara, Maria E., Qi, Yue, Shenoy, Vivek B. "From Ab Initio Calculations to Multiscale Design of Si/C Core–Shell Particles for Li-Ion Anodes." Nano Letters, vol. 14, no. 4, 2014, pp. 2140-2149. |
| Nicholas, Jason D., Qi, Yue, Bishop, Sean R., Mukherjee, Partha P. "Introduction to Mechano-Electro-Chemical Coupling in Energy Related Materials and Devices." Journal of The Electrochemical Society, vol. 161, no. 11, 2014, pp. Y11-Y12. |
| Qi, Yue, Hector, Louis G., James, Christine, Kim, Kwang Jin. "Lithium Concentration Dependent Elastic Properties of Battery Electrode Materials from First Principles Calculations." Journal of The Electrochemical Society, vol. 161, no. 11, 2014, pp. F3010-F3018. |
| Sen, Fatih G., Alpas, Ahmet T., van Duin, Adri C. T., Qi, Yue. "Oxidation-assisted ductility of aluminium nanowires." Nature Communications, vol. 5, no. 1, 2014, pp. 395. |
| Chen, Jianchao, Yan, Yongda, Sun, Tao, Qi, Yue, Li, Xiaodong. "Probing the Roles of Polymeric Separators in Lithium-Ion Battery Capacity Fade at Elevated Temperatures." Journal of The Electrochemical Society, vol. 161, no. 9, 2014, pp. A1241-A1246. |
| Kim, Sung-Yup, Qi, Yue. "Property Evolution of Al2O3Coated and Uncoated Si Electrodes: A First Principles Investigation." Journal of The Electrochemical Society, vol. 161, no. 11, 2014, pp. F3137-F3143. |
| Zhang, H.-W., Liu, Z., Liang, L., Chen, L., Qi, Y., Harris, S. J., Lu, P., Chen, L.-Q. "Understanding and Predicting the Lithium Dendrite Formation in Li-Ion Batteries: Phase Field Model." ECS Transactions, vol. 61, no. 8, 2014, pp. 1-9. |
| Yan, Shutian, Xiao, Xinran, Huang, Xiaosong, Li, Xiaodong, Qi, Yue. "Unveiling the environment-dependent mechanical properties of porous polypropylene separators." Polymer, vol. 55, no. 24, 2014, pp. 6282-6292. |
| Sun, Chuan-Fu, Karki, Khim, Jia, Zheng, Liao, Hongwei, Zhang, Yin, Li, Teng, Qi, Yue, Cumings, John, Rubloff, Gary W., Wang, YuHuang. "A Beaded-String Silicon Anode." ACS Nano, vol. 7, no. 3, 2013, pp. 2717-2724. |
| Shi, Siqi, Qi, Yue, Li, Hong, Hector, Louis G. "Defect Thermodynamics and Diffusion Mechanisms in Li2CO3 and Implications for the Solid Electrolyte Interphase in Li-Ion Batteries." The Journal of Physical Chemistry C, vol. 117, no. 17, 2013, pp. 8579-8593. |
| Howe, Jane Y., Burton, David J., Qi, Yue, Meyer, Harry M., Nazri, Maryam, Nazri, G. Abbas, Palmer, Andrew C., Lake, Patrick D. "Improving microstructure of silicon/carbon nanofiber composites as a Li battery anode." Journal of Power Sources, vol. 221, 2013, pp. 455-461. |
| Stournara, Maria E., Xiao, Xingcheng, Qi, Yue, Johari, Priya, Lu, Peng, Sheldon, Brian W., Gao, Huajian, Shenoy, Vivek B. "Li Segregation Induces Structure and Strength Changes at the Amorphous Si/Cu Interface." Nano Letters, vol. 13, no. 10, 2013, pp. 4759-4768. |
| 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 and Coatings Technology, vol. 215, 2013, pp. 340-349. |
| Zhang, Hui, Liu, Xingbo, Qi, Yue, Liu, Vic. "On the La2/3−xLi3xTiO3/Al2O3 composite solid-electrolyte for Li-ion conduction." Journal of Alloys and Compounds, vol. 577, 2013, pp. 57-63. |
| Oliver, D J, Paul, W, El Ouali, M, Hagedorn, T, Miyahara, Y, Qi, Y, Grütter, P H. "One-to-one spatially matched experiment and atomistic simulations of nanometre-scale indentation." Nanotechnology, vol. 25, no. 2, 2013, pp. 025701. |
| Sen, Fatih G., Qi, Yue, van Duin, Adri C. T., Alpas, Ahmet T. "Oxidation induced softening in Al nanowires." Applied Physics Letters, vol. 102, no. 5, 2013, pp. 051912. |
| Chen, Jianchao, Liu, Jianyong, Qi, Yue, Sun, Tao, Li, Xiaodong. "Unveiling the Roles of Binder in the Mechanical Integrity of Electrodes for Lithium-Ion Batteries." Journal of The Electrochemical Society, vol. 160, no. 9, 2013, pp. A1502-A1509. |
| Sen, F G, Qi, Y, Alpas, A T. "Anchoring platinum on graphene using metallic adatoms: a first principles investigation." Journal of Physics: Condensed Matter, vol. 24, no. 22, 2012, pp. 225003. |
| Qi, Yue, Xu, Qingchuan, Van der Ven, Anton. "Chemically Induced Crack Instability When Electrodes Fracture." Journal of The Electrochemical Society, vol. 159, no. 11, 2012, pp. A1838-A1843. |
| Oliver, D. J., Maassen, J., El Ouali, M., Paul, W., Hagedorn, T., Miyahara, Y., Qi, Y., Guo, H., Grutter, P. "Conductivity of an atomically defined metallic interface." Proceedings of the National Academy of Sciences, vol. 109, no. 47, 2012, pp. 19097-19102. |
| Shi, Siqi, Lu, Peng, Liu, Zhongyi, Qi, Yue, Hector, Louis G., Li, Hong, Harris, Stephen J. "Direct Calculation of Li-Ion Transport in the Solid Electrolyte Interphase." Journal of the American Chemical Society, vol. 134, no. 37, 2012, pp. 15476-15487. |
| Shang, Shun-Li, Hector, Louis G., Shi, Siqi, Qi, Yue, Wang, Yi, Liu, Zi-Kiu. "Lattice dynamics, thermodynamics and elastic properties of monoclinic Li2CO3 from density functional theory." Acta Materialia, vol. 60, no. 13-14, 2012, pp. 5204-5216. |
| Liang, Linyun, Qi, Yue, Xue, Fei, Bhattacharya, Saswata, Harris, Stephen J., Chen, Long-Qing. "Nonlinear phase-field model for electrode-electrolyte interface evolution." Physical Review E, vol. 86, no. 5, 2012, pp. 051609. |
| Sheldon, Brian W., Soni, Sumit K., Xiao, Xingcheng, Qi, Yue. "Stress Contributions to Solution Thermodynamics in Li-Si Alloys." Electrochemical and Solid-State Letters, vol. 15, no. 1, 2012, pp. A9. |
| Sen, F. G., Qi, Y., Alpas, A. T. "Tribology of fluorinated diamond-like carbon coatings: first principles calculations and sliding experiments." Lubrication Science, vol. 25, no. 2, 2012, pp. 111-121. |
| Wang, Xun-Li, An, Ke, Cai, Lu, Feng, Zhili, Nagler, Stephen E., Daniel, Claus, Rhodes, Kevin J., Stoica, Alexandru D., Skorpenske, Harley D., Liang, Chengdu, Zhang, Wei, Kim, Joon, Qi, Yue, Harris, Stephen J. "Visualizing the chemistry and structure dynamics in lithium-ion batteries by in-situ neutron diffraction." Scientific Reports, vol. 2, no. 1, 2012, pp. 747. |
| 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, vol. 63, no. 11, 2011, pp. 24-32. |
|
Yue Qi , Pui-Kei Yuen.
"Coated seal for sealing parts in a vehicle engine." 2011.
|
| Milas, Ivan, Qi, Yue, Sheldon, Brian W., Shenoy, Vivek B. "First-principles study of void induced stresses at a diamond (100) grain boundary." Journal of Applied Physics, vol. 109, no. 3, 2011, pp. 033518. |
|
Yue Qi.
"Machining of aluminum surfaces." 2011.
|
| Sen, F.G., Qi, Y., Alpas, A.T. "Material transfer mechanisms between aluminum and fluorinated carbon interfaces." Acta Materialia, vol. 59, no. 7, 2011, pp. 2601-2614. |
| Qi, Yue, Lai, Yeh-Hung. "Mesoscale modeling of the influence of morphology on the mechanical properties of proton exchange membranes." Polymer, vol. 52, no. 1, 2011, pp. 201-210. |
| Gharam, A. Abou, Lukitsch, M.J., Qi, Y., Alpas, A.T. "Role of oxygen and humidity on the tribo-chemical behaviour of non-hydrogenated diamond-like carbon coatings." Wear, vol. 271, no. 9-10, 2011, pp. 2157-2163. |
| Johari, Priya, Qi, Yue, Shenoy, Vivek B. "The Mixing Mechanism during Lithiation of Si Negative Electrode in Li-Ion Batteries: An Ab Initio Molecular Dynamics Study." Nano Letters, vol. 11, no. 12, 2011, pp. 5494-5500. |
| Leung, Kevin, Qi, Yue, Zavadil, Kevin R., Jung, Yoon Seok, Dillon, Anne C., Cavanagh, Andrew S., Lee, Se-Hee, George, Steven 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, no. 37, 2011, pp. 14741-14754. |
| Guo, Haibo, Qi, Yue, Li, Xiaodong. "Adhesion at diamond/metal interfaces: A density functional theory study." Journal of Applied Physics, vol. 107, no. 3, 2010, pp. 033722. |
| Du, Ningning, Qi, Yue, Krajewski, Paul E., Bower, Allan F. "Aluminum Σ3 grain boundary sliding enhanced by vacancy diffusion." Acta Materialia, vol. 58, no. 12, 2010, pp. 4245-4252. |
| Deshpande, Rutooj, Qi, Yue, Cheng, Yang-Tse. "Effects of Concentration-Dependent Elastic Modulus on Diffusion-Induced Stresses for Battery Applications." Journal of The Electrochemical Society, vol. 157, no. 8, 2010, pp. A967. |
| Shenoy, V.B., 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, vol. 195, no. 19, 2010, pp. 6825-6830. |
| Guo, Haibo, Qi, Yue. "Environmental conditions to achieve low adhesion and low friction on diamond surfaces." Modelling and Simulation in Materials Science and Engineering, vol. 18, no. 3, 2010, pp. 034008. |
| Qi, Yue, Harris, Stephen J. "In Situ Observation of Strains during Lithiation of a Graphite Electrode." Journal of The Electrochemical Society, vol. 157, no. 6, 2010, pp. A741. |
| Harris, Stephen J., Deshpande, Rutooj D., Qi, Yue, Dutta, Indrajit, Cheng, Yang-Tse. "Mesopores inside electrode particles can change the Li-ion transport mechanism and diffusion-induced stress." Journal of Materials Research, vol. 25, no. 8, 2010, pp. 1433-1440. |
| Du, Ningning, Qi, Yue, Krajewski, Paul E., Bower, Allan F. "The Effect of Solute Atoms on Aluminum Grain Boundary Sliding at Elevated Temperature." Metallurgical and Materials Transactions A, vol. 42, no. 3, 2010, pp. 651-659. |
| Qi, Yue, Guo, Haibo, Hector, Louis G., Timmons, Adam. "Threefold Increase in the Young’s Modulus of Graphite Negative Electrode during Lithium Intercalation." Journal of The Electrochemical Society, vol. 157, no. 5, 2010, pp. A558. |
| Brunello, Giuseppe, Lee, Seung Geol, Jang, Seung Soon, Qi, Yue. "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, no. 3, 2009, pp. 033101. |
| 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, vol. 17, no. 5, 2009, pp. 055012. |
| Ward, D. K., Farkas, D., 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, vol. 106, no. 24, 2009, pp. 9580-9585. |
| Guo, Haibo, Xiao, Xingcheng, Qi, Yue, Xu, Zhi-Hui, Li, Xiaodong. "Enhance diamond coating adhesion by oriented interlayer microcracking." Journal of Applied Physics, vol. 106, no. 12, 2009, pp. 123514. |
| 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, vol. 102, no. 5, 2009. |
| Kong, Ling-Ti, Denniston, Colin, Müser, Martin H., Qi, Yue. "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, no. 43, 2009, pp. 10195. |
| Soldera, Armand, Qi, Yue, Capehart, Weston T. "Phase transition and morphology of polydispersed ABA′ triblock copolymers determined by continuous and discrete simulations." The Journal of Chemical Physics, vol. 130, no. 6, 2009, pp. 064902. |
| XIA, S, QI, Y, PERRY, T, KIM, K. "Strength characterization of Al/Si interfaces: A hybrid method of nanoindentation and finite element analysis." Acta Materialia, vol. 57, no. 3, 2009, pp. 695-707. |
| Sen, Fatih G., Qi, Yue, Alpas, Ahmet T. "Surface stability and electronic structure of hydrogen- and fluorine-terminated diamond surfaces: A first-principles investigation." Journal of Materials Research, vol. 24, no. 8, 2009, pp. 2461-2470. |
| Cipoletti, David E., Bower, Allan F., Qi, Yue, Krajewski, Paul 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, vol. 504, no. 1-2, 2009, pp. 175-182. |
| Noreyan, Alice, Qi, Yue, Stoilov, Vesselin. "Critical shear stresses at aluminum–silicon interfaces." Acta Materialia, vol. 56, no. 14, 2008, pp. 3461-3469. |
| Xiao, X., Sheldon, B. W., Qi, Y., Kothari, A. K. "Intrinsic stress evolution in nanocrystalline diamond thin films with deposition temperature." Applied Physics Letters, vol. 92, no. 13, 2008, pp. 131908. |
| Guo, Haibo, Qi, Yue, Li, Xiaodong. "Predicting the hydrogen pressure to achieve ultralow friction at diamond and diamondlike carbon surfaces from first principles." Applied Physics Letters, vol. 92, no. 24, 2008, pp. 241921. |
| Qi, Yue, Mishra, Raja K. "Ab initio study of the effect of solute atoms on the stacking fault energy in aluminum." Physical Review B, vol. 75, no. 22, 2007, pp. 224105. |
| Campañá, Carlos, Müser, Martin H., Denniston, Colin, Qi, Yue, Perry, Thomas A. "Elucidating the contact mechanics of aluminum silicon surfaces with Green's function molecular dynamics." Journal of Applied Physics, vol. 102, no. 11, 2007, pp. 113511. |
| QI, Y, KRAJEWSKI, P. "Molecular dynamics simulations of grain boundary sliding: The effect of stress and boundary misorientation." Acta Materialia, vol. 55, no. 5, 2007, pp. 1555-1563. |
| Zhang, Qing, Qi, Yue, Hector, Louis G., Cagin, Tahir, Goddard, William A. "Origin of static friction and its relationship to adhesion at the atomic scale." Physical Review B, vol. 75, no. 14, 2007, pp. 144114. |
| Wu, X. L., Qi, Y., Zhu, Y. T. "Partial-mediated slips in nanocrystalline Ni at high strain rate." Applied Physics Letters, vol. 90, no. 22, 2007, pp. 221911. |
| Qi, Yue, Hector, Louis G. "Planar stacking effect on elastic stability of hexagonal boron nitride." Applied Physics Letters, vol. 90, no. 8, 2007, pp. 081922. |
| Ward, D.K., Curtin, W.A., Qi, Yue. "Aluminum–silicon interfaces and nanocomposites: A molecular dynamics study." Composites Science and Technology, vol. 66, no. 9, 2006, pp. 1151-1161. |
| Qi, Yue, Konca, Erkan, Alpas, Ahmet 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, no. 15, 2006, pp. 2955-2965. |
| Ward, Donald K., Curtin, W.A., Qi, Yue. "Mechanical behavior of aluminum–silicon nanocomposites: A molecular dynamics study." Acta Materialia, vol. 54, no. 17, 2006, pp. 4441-4451. |
| Wescott, James T., Qi, Yue, Subramanian, Lalitha, Weston Capehart, T. "Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes." The Journal of Chemical Physics, vol. 124, no. 13, 2006, pp. 134702. |
| Qi, Yue, Hector, Louis G., Ooi, Newton, Adams, James B. "A first principles study of adhesion and adhesive transfer at Al(111)/graphite(0001)." Surface Science, vol. 581, no. 2-3, 2005, pp. 155-168. |
| Zhang, Qing, Qi, Yue, Hector, Louis G., Çağın, Tahir, Goddard, William A. "Atomic simulations of kinetic friction and its velocity dependence at Al∕Al and α−Al2O3∕α−Al2O3 interfaces." Physical Review B, vol. 72, no. 4, 2005, pp. 045406. |
| Qi, Yue, Hector, Louis G. "Adhesion and adhesive transfer at aluminum/diamond interfaces: A first-principles study." Physical Review B, vol. 69, no. 23, 2004, pp. 235401. |
| Zhang, Qing, Çaǧın, Tahir, van Duin, Adri, Goddard, William A., Qi, Yue, Hector, Louis G. "Adhesion and nonwetting-wetting transition in the Al/α−Al2O3interface." Physical Review B, vol. 69, no. 4, 2004, pp. 045423. |
| Qi, Yue, Hector, Louis G. "Hydrogen effect on adhesion and adhesive transfer at aluminum/diamond interfaces." Physical Review B, vol. 68, no. 20, 2003, pp. 201403. |
| Qi, Yue, Cheng, Yang-Tse, Çağin, Tahir, Goddard, William A. "Friction anisotropy at Ni(100)/(100) interfaces: Molecular dynamics studies." Physical Review B, vol. 66, no. 8, 2002, pp. 085420. |
| Goddard, William A., Cagin, Tahir, Qi, Yue, Zhou, Yanhua, Che, Jianwei. "First principles multiscale modeling of physico-chemical aspects of tribology." Tribology Research: From Model Experiment to Industrial Problem, edited by G. Dalmaz and A.A. Lubrecht and D. Dowson and M. Priest, Elsevier, 2001, pp. 15-33. |
| Qi, Yue, Strachan, Alejandro, Cagin, Tahir, Goddard, William A. "Large scale atomistic simulations of screw dislocation structure, annihilation and cross-slip in FCC Ni." Materials Science and Engineering: A, vol. 309-310, 2001, pp. 156-159. |
| Qi, Yue, Çağin, Tahir, Johnson, William L., Goddard, William A. "Melting and crystallization in Ni nanoclusters: The mesoscale regime." The Journal of Chemical Physics, vol. 115, no. 1, 2001, pp. 385-394. |
| Qi, Y., Çağin T., Goddard III, W.A. "MPiSIM: Massively parallel simulation tool for metallic system." Journal of Computer-Aided Materials Design, vol. 8, 2001, pp. 185–192. |
| Qi, Y., Çağin, T., Kimura, Y., Goddard III, W.A. "Viscosities of liquid metal alloys from nonequilibrium molecular dynamics." Journal of Computer-Aided Materials Design, vol. 8, 2001, pp. 233–243. |
| Cagin, T., Che, J., Qi, Y., Zhou, Y., Demiralp, E., Gao, G., Goddard, W.A. "Computational Materials Chemistry at the Nanoscale." Journal of Nanoparticle Research, vol. 1, 1999, pp. 51-69. |
| Qi, Yue, Çağın, Tahir, Kimura, Yoshitaka, Goddard, William A. "Molecular-dynamics simulations of glass formation and crystallization in binary liquid metals: Cu-Ag and Cu-Ni." Physical Review B, vol. 59, no. 5, 1999, pp. 3527-3533. |
| Ikeda, Hideyuki, Qi, Yue, Çagin, Tahir, Samwer, Konrad, Johnson, William L., Goddard, William A. "Strain Rate Induced Amorphization in Metallic Nanowires." Physical Review Letters, vol. 82, no. 14, 1999, pp. 2900-2903. |
| Year | Degree | Institution |
|---|---|---|
| 2001 | PhD | California Institute of Technology |
2017, The Minerals, Metals & Materials (TMS) Society Brimacombe Medalist (mid-career award), for her contributions in multidisciplinary computational materials science, from groundbreaking work on chemical-mechanical coupling to breakthroughs in understanding Li-ion battery failure.
2013 TMS EMPMD Young Leader Professional Development Award
2009 GM Campbell Award for Fundamentals of Interfacial Tribology
2009 GM Campbell Award for Multi-scale Modeling of High-temperature Deformation in Aluminum
2006 GM Campbell Award for Advances in Nano-scale Plasticity
1999 Feynman Prize in Nanotechnology for Theoretical Work
| Name | Title |
|---|---|
| Bower, Allan | Professor Emeritus of Engineering |
| Chason, Eric | Professor of Engineering |
| Gao, Huajian | Walter H. Annenberg Professor Emeritus of Engineering |
| Kim, Kyung-Suk | Professor of Engineering |
| Padture, Nitin | Otis Everett Randall University Professor of Engineering |
| Sheldon, Brian | Professor of Engineering |
| ENGN 0030 - Introduction to Engineering |
| ENGN 0040 - Dynamics and Vibrations |
| ENGN 2920H - Materials and Interfaces for Energy Storage Devices |
