Development and application of phase diagrams for Li-ion batteries using CALPHAD approach

Li, Na; Li, Dajian; Zhang, Weibin; Chang, Keke; Dang, Feng; Du, Yihong; Seifert, Hans Jürgen

doi:10.1016/j.pnsc.2019.05.007

Cited by 16 publications

(11 citation statements)

References 63 publications

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“…At present, the CALculation of PHAse Diagrams (CALPHAD) method has become an important tool to develop new materials, obtain continuous property diagrams and phase diagrams, and forecast intrinsic properties of LIBs, − which is critical for understanding the basic phenomena during the discharge/charge process. The phase diagrams of Mn–O systems were calculated by the CALPHAD approach .…”

Section: Methodsmentioning

confidence: 99%

Thermodynamic Perspective: Insights into the Capacity Increase Phenomenon and Regulation of the Capacity Tendency of MnO for Lithium-Ion Battery Anodes

Liu

Zhang

Guan

et al. 2021

ACS Appl. Energy Mater.

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MnO, as a promising anode for lithium-ion batteries, is easy to form high-valence manganese oxides during the battery operation, causing a continuous capacity increase and hindering practical applications. Herein, an effective approach for regulating the electrochemical capacity trend is presented with the guide of the thermodynamic calculations. According to the calculated Ellingham diagrams, the potential metals (Me = Fe, Sn, Co, Ni, and Cu) were selected to synthesize the Me–MnO composite anode materials. The cycling test results indicate that the selected metals show the abilities to inhibit the further oxidation of Mn2+ and regulate the capacity in the order of Fe < Sn < Co < Ni < Cu. The mechanism of the electrochemical reaction sequence is clarified based on the thermodynamic properties. This approach provides a rational design of electrode materials for improved performance via a hybrid electrochemistry-thermodynamics analysis.

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Section: Methodsmentioning

confidence: 99%

Thermodynamic Perspective: Insights into the Capacity Increase Phenomenon and Regulation of the Capacity Tendency of MnO for Lithium-Ion Battery Anodes

Liu

Zhang

Guan

et al. 2021

ACS Appl. Energy Mater.

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“…209 As volumetric strain of the cathode active materials during the cycling process usually results in the problem of "contact loss" at the cathode/solid-state electrolyte interface, the investigation of fracture behaviors, especially the electro-chemo-mechanics of electrodes, using FEM simulation is also noteworthy. [210][211][212][213][214] Moreover, some emerging simulation methods in the renewable energy field, such as machine learning, [215][216][217][218] the phase-field model, 219 and the CALPHAD approach, 220 are promising for the prediction and description of the cathode/solidstate electrolyte interfacial behavior in the future. LSV and CV [202] Abbreviations: CV, cyclic voltammetry; LSV, linear sweep voltammetry; RT, room temperature.…”

Section: Modeling and Advanced Characterizationmentioning

confidence: 99%

Progress and perspective of the cathode/electrolyte interface construction in all‐solid‐state lithium batteries

Zhao

et al. 2021

Carbon Energy

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Security risks of flammability and explosion represent major problems with the use of conventional lithium rechargeable batteries using a liquid electrolyte. The application of solid-state electrolytes could effectively help to avoid these safety concerns. However, integrating the solid-state electrolytes into the all-solid-state lithium batteries is still a huge challenge mainly due to the high interfacial resistance present in the entire battery, especially at the interface between the cathode and the solid-state electrolyte pellet and the interfaces inside the cathode. Herein, recent progress made from investigations of cathode/solid-state electrolyte interfacial behaviors including the contact problem, the interlayer diffusion issue, the space-charge layer effect, and electrochemical compatibility is presented according to the classification of oxide-, sulfide-, and polymer-based solid-state electrolytes. We also propose strategies for the construction of ideal next-generation cathode/solid-state electrolyte interfaces with high room-temperature ionic conductivity, stable interfacial contact during long cycling, free formation of the spacecharge region, and good compatibility with high-voltage cathodes.

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“…A first step toward understanding the aging of siliconcarbon-based anodes is to identify the phases formed during electrochemical cycling. Along these lines, several research groups have studied (de)lithiation processes and equilibrium states of Li-Si [25][26][27][28][29] and Li-C [30][31][32][33][34][35] systems. Although crystalline lithium silicide (c-Li x Si) phases are more stable than amorphous lithium silicide (a-Li x Si) phases with the same composition, 25 the amorphous phases are frequently observed in these studies because electrochemical cycling leaves insufficient time for the system to reach equilibration.…”

Section: Introductionmentioning

confidence: 99%

First-principles calculations of bulk, surface and interfacial phases and properties of silicon graphite composites as anode materials for lithium ion batteries

Guifo

Mueller

Henriques

et al. 2022

Phys. Chem. Chem. Phys.

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Development and application of phase diagrams for Li-ion batteries using CALPHAD approach

Cited by 16 publications

References 63 publications

Thermodynamic Perspective: Insights into the Capacity Increase Phenomenon and Regulation of the Capacity Tendency of MnO for Lithium-Ion Battery Anodes

Thermodynamic Perspective: Insights into the Capacity Increase Phenomenon and Regulation of the Capacity Tendency of MnO for Lithium-Ion Battery Anodes

Progress and perspective of the cathode/electrolyte interface construction in all‐solid‐state lithium batteries

First-principles calculations of bulk, surface and interfacial phases and properties of silicon graphite composites as anode materials for lithium ion batteries

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