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35 results on '"Liu, Jue"'

2. Solid-State Calcium-Ion Diffusion in Ca1.5Ba0.5Si5O3N6

Author

Chen, Yu, Bartel, Christopher J, Avdeev, Maxim, Zhang, Ya-Qian, Liu, Jue, Zhong, Peichen, Zeng, Guobo, Cai, Zijian, Kim, Haegyeom, Ji, Huiwen, and Ceder, Gerbrand

Subjects
Engineering, Materials Engineering, Chemical Sciences, Physical Chemistry, Affordable and Clean Energy, Materials, Chemical sciences
Abstract

Rechargeable batteries based on multivalent working ions are promising candidates for next-generation high-energy-density batteries. Development of these technologies, however, is largely limited by the low diffusion rate of multivalent ions in solid-state materials, thereby necessitating a better understanding of the design principles that control multivalent-ion mobility. Here, we report Ca1.5Ba0.5Si5O3N6 as a potential calcium solid-state conductor and investigate its Ca migration mechanism by means of ab initio computations and neutron diffraction. This compound contains partially occupied Ca sites in close proximity to each other, providing a unique mechanism for Ca migration. Nuclear density maps obtained with the maximum entropy method from neutron powder diffraction data provide strong evidence for low-energy percolating one-dimensional pathways for Ca-ion migration. Ab initio molecular dynamics simulations further support a low Ca-ion migration barrier of ∼400 meV when Ca vacancies are present and reveal a unique "vacancy-adjacent"concerted ion migration mechanism. This work provides a new understanding of solid-state Ca-ion diffusion and insights into the future design of novel cation configurations that utilize the interactions between mobile ions to enable fast multivalent-ion conduction in solid-state materials.

Published
2022

5. Reversible Electrochemical Lithium Cycling in a Vanadium(IV)- and Niobium(V)-Based Wadsley–Roth Phase

Author

Lawrence, Erick A., primary, Davenport, Matthew A., additional, Devi, Reshma, additional, Cai, Zijian, additional, Avdeev, Maxim, additional, Belnap, Jonathan R., additional, Liu, Jue, additional, Alnaser, Husain, additional, Ho, Alice, additional, Sparks, Taylor D., additional, Sai Gautam, Gopalakrishnan, additional, Allred, Jared M., additional, and Ji, Huiwen, additional

Published
2023
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6. Medium-Range Ordering in the Ionic Glass Electrolytes LiPON and LiSiPON

Author

Westover, Andrew S., primary, Kornbluth, Mordechai, additional, Egami, Takeshi, additional, Liu, Jue, additional, Kalnaus, Sergiy, additional, Ma, Dong, additional, Kercher, Andrew K., additional, Neuefeind, Joerg C., additional, Everett, Michelle, additional, Torres, Victor, additional, Martin, Steve W., additional, Kozinsky, Boris, additional, and Dudney, Nancy J., additional

Published
2023
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11. Solid-State Calcium-Ion Diffusion in Ca1.5Ba0.5Si5O3N6

Author

Chen, Yu, primary, Bartel, Christopher J., additional, Avdeev, Maxim, additional, Zhang, Ya-Qian, additional, Liu, Jue, additional, Zhong, Peichen, additional, Zeng, Guobo, additional, Cai, Zijian, additional, Kim, Haegyeom, additional, Ji, Huiwen, additional, and Ceder, Gerbrand, additional

Published
2021
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18. Understanding the Low-Voltage Hysteresis of Anionic Redox in Na2Mn3O7

Author

Song, Bohang, primary, Tang, Mingxue, additional, Hu, Enyuan, additional, Borkiewicz, Olaf J., additional, Wiaderek, Kamila M., additional, Zhang, Yiman, additional, Phillip, Nathan D., additional, Liu, Xiaoming, additional, Shadike, Zulipiya, additional, Li, Cheng, additional, Song, Likai, additional, Hu, Yan-Yan, additional, Chi, Miaofang, additional, Veith, Gabriel M., additional, Yang, Xiao-Qing, additional, Liu, Jue, additional, Nanda, Jagjit, additional, Page, Katharine, additional, and Huq, Ashfia, additional

Published
2019
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24. Long-Range and Local Structure of SrxBa1–xNb2O6(x= 0.33 and 0.67) across the Ferroelectric–Relaxor Transition

Author

Li, Cheng, Zhang, Yuanpeng, Liu, Jue, and Graetsch, Heribert A.

Abstract

Tetragonal tungsten bronze (TTB), with a flexible chemical framework, is an important class of ferroelectric oxide that hosts both the frequency-independent ferroelectric behavior as well as the broad, frequency-dependent relaxor behavior. One particularly interesting composition is the archetype SrxBa1–xNb2O6(denoted as SBN100x), which display a crossover from ferroelectric (FE) to relaxor (RE) with x> 0.6. While the dielectric responses of TTBs have been extensively reported, the atomic origin that leads to the switch between RE and FE behavior remains unclear. In this contribution, the structural evolution of SrxBa1–xNb2O6(x= 0.33 and 0.67, a FE and RE compound, respectively), from the long-range average structure to the local atomic ordering, from 300 to 720 K, is probed with Rietveld analysis, small-box least-squares refinement, and Reverse Monto Carlo (RMC) modeling using neutron total scattering data. For both compounds, a static, distorted local atomic configuration, different from the long-range crystal structure (P4/mbm), is revealed well above the ferroelectric transition temperature, indicating local polarization. In particular, a net polarization at the Nb2 site is found only in the RE composition. Overall, the FE to RE crossover is explained in the context of the local cation configuration: the Sr/Ba size mismatch at A1 sites displaces neighboring oxygen, leading to net polarization in SBN67 and the observed RE behavior. These results demonstrate new findings regarding the microscopic origin of the FE to RE crossover in TTB.

Published
2020
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30. Metastable Li1+δMn2O4(0 ≤ δ ≤ 1) Spinel Phases Revealed by in Operando Neutron Diffraction and First-Principles Calculations

Author

Song, Bohang, Veith, Gabriel M., Park, Jinseon, Yoon, Mina, Whitfield, Pamela S., Kirkham, Melanie J., Liu, Jue, and Huq, Ashfia

Abstract

In this work, we examine the reaction mechanisms driven by the lithiation of Li1+δMn2O4(0 ≤ δ ≤ 1) spinels via in operando neutron powder diffraction (NPD). New reaction mechanisms are proposed involving solid-solution regions within both cubic and tetragonal spinel phases in addition to a continuous phase transition between them. In operando NPD is an ideal tool to follow the light elements such as lithium and oxygen in cathode materials which are often the key to fully understand their structural evolutions. Here, we report a novel methodology to prepare an extremely thick electrode with ∼378 mg·cm–2loading density suitable for the in operando NPD studies. Enabled by such thick electrode, we find that the metal oxygen M–O (M = Li and Mn) bond lengths in both end members LiMn2O4and Li2Mn2O4experience pronounced changes larger than dictated by the change in lattice parameters because of the locally formed Jahn–Teller distorted Mn3+. First-principles density functional theory calculations confirm these metastable intermediates and further propose atomistic reaction pathways for the phase transition by coupling a global structure search algorithm. These findings redefine the conventional understandings on two-phase reactions of this spinel material.

Published
2019
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34. Access to Ru(IV)–Ru(V) and Ru(V)–Ru(VI) Redox in Layered Li7RuO6via Intercalation Reactions

Author

Li, Haifeng, Taudul, Beata, Alexander, Grant C. B., Liu, Jue, Freeland, John W., Doublet, Marie-Liesse, and Cabana, Jordi

Abstract

The push to increase the capacity of oxides to store charge as Li-ion battery cathodes has challenged our knowledge of the boundaries of redox chemistry and its relationship to the atomic structure. Layered phases with Ru are now classical models in the quest for refined theories. Current understanding dictates that the highest formal state that can be reached in them is Ru(V), after which activity centered at the oxide anions is triggered. Yet, this picture is challenged by this investigation of the intercalation chemistry of Li7RuO6. Coupling structural and spectroscopic analysis with computational simulations, we show that Li7RuO6is capable of highly reversible lithiation to Li8RuO6through the Ru(V)/Ru(IV) redox couple. Li7RuO6can also undergo anodic Li deintercalation, showing clear evidence of the reversible formation of Ru(VI) with octahedral coordination, an unusual state that is not accessible in other layered oxides. The results highlight the versatility of the Ru–O bond to undergo distinct redox transitions depending on the specific layered arrangements. They enrich our understanding of redox chemistry in solids while underscoring the need for descriptions of charge compensation that reflect the nuance of covalent interactions.

Published
2022
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