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Quantifying the solid electrolyte interphase stress induced capacity fading of lithium-ion batteries via a multiscale mechanical-electrochemical coupling model

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Science China Technological Sciences 2024年第10期67卷 3168-3181页

作者： HE YaoLong XU Peng JIANG DengFeng HU HongJiu LI DaWei shi siqi Shanghai Institute of Applied Mathematics and Mechanics School of Mechanics and Engineering ScienceShanghai University Shanghai Key Laboratory of Mechanics in Energy Engineering Shanghai University Shanghai Frontier Science Center of Mechanoinformatics Shanghai University School of Mechanical Engineering University of Shanghai for Science and Technology School of Materials Science and Engineering Shanghai University Materials Genome Institute Shanghai University

The solid electrolyte interphase（SEI） is widely recognized as a critical factor leading to the capacity fading of lithium-ion batteries（LIBs）. Although SEI stress-related mechanical failure caused by the expansion or contraction of active materials upon cycles is well documented, previously reported SEI components and overpotential varying phenomena due to SEI stress and their effects on the electrochemical performance are poorly understood. Here, we establish a quantitative correlation between capacity fading and the SEI stress by considering its effects on side reactions, especially SEI component evolution, in a multiscale mechanical-electrochemical coupling model. Furthermore, the capacity fading behaviors of two typical cells（Li[NiMnCo]O2as the cathode, and graphite and silicon as the anode, respectively） were adopted as numerical examples to demonstrate its potential utility and applications. Stress within the SEI was indeed found to play a predominant role in the capacity fading of the graphite and silicon anodes, resulting in 27% and 69% of the total capacity loss after 200 and 100 cycles at 1 C, respectively. This study provides valuable mechanical insights into the variations of SEI properties related to the capacity degradation and SEI optimization and design for LIBs.

关键词： solid electrolyte interphase capacity fading multiscale mechanical-electrochemical coupling stress analysis

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Fundamental Understanding of Hydrogen Evolution Reaction on Zinc Anode Surface:A First‑Principles Study

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Nano-Micro Letters 2024年第6期16卷 180-191页

作者： Xiaoyu Liu Yiming Guo Fanghua Ning Yuyu Liu siqi shi Qian Li Jiujun Zhang shigang Lu Jin Yi Institute for Sustainable Energy&Department of Chemistry Shanghai UniversityShanghai 200444People’s Republic of China School of Materials Science and Engineering Shanghai UniversityShanghai 200444People’s Republic of China College of Materials Science and Engineering National Engineering Research Center for Magnesium AlloysChongqing UniversityChongqing 400044People’s Republic of China

Hydrogen evolution reaction(HER)has become a key factor affecting the cycling stability of aqueous Zn-ion batteries,while the corresponding fundamental issues involving HER are still ***,the reaction mechanisms of HER on various crystalline surfaces have been investigated by first-principle calculations based on density functional *** is found that the Volmer step is the ratelimiting step of HER on the Zn(002)and(100)surfaces,while,the reaction rates of HER on the Zn(101),(102)and(103)surfaces are determined by the Tafel ***,the correlation between HER activity and the generalized coordination number(CN)of Zn at the surfaces has been *** relatively weaker HER activity on Zn(002)surface can be attributed to the higher CN of surface Zn *** atomically uneven Zn(002)surface shows significantly higher HER activity than the flat Zn(002)surface as the CN of the surface Zn atom is *** CN of surface Zn atom is proposed as a key descriptor of HER *** the CN of surface Zn atom would be a vital strategy to inhibit HER on the Zn anode surface based on the presented theoretical ***,this work provides a theoretical basis for the in-depth understanding of HER on the Zn surface.

关键词： Aqueous Zn-ion battery Zn anode Hydrogen evolution reaction Coordination number First-principles calculation

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Boosting reversible charging of Li-ion batteries at low temperatures by a synergy of propylene carbonate-based electrolyte and defective graphite

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Nano Research 2024年第3期17卷 1491-1499页

作者： Yingqiang Wu Jiao Zhang Jinli Liu Li Sheng Bo Zhang Limin Wang siqi shi Li Wang Hong Xu Xiangming He Institute of Nuclear and New Energy Technology Tsinghua UniversityBeijing 100084China State Key Laboratory of Rare Earth Resource Utilization Changchun Institute of Applied ChemistryChinese Academy of Sciences(CAS)Changchun 130022China China National Quality Supervision and Inspection Center for Industrial Explosive Materials Nanjing University of Science and TechnologyNanjing 210094China School of Materials Science and Engineering Materials Genome InstituteShanghai UniversityShanghai 200444China

Propylene carbonate(PC)-based electrolytes have exhibited significant advantages in boosting the low-temperature discharging of graphite-based Li-ion ***,it is still unclear whether they can improve the charging property and suppress lithium *** this topic is challenging due to the problem of electrochemical *** overcome this issue,we introduced graphite with phase *** results show that the pouch-type full batteries using PC-based electrolyte exhibit steady performance over 500 cycles and can be reversibly charged over 30 times at-20℃ with an average Coulombic efficiency of 99.95%,while the corresponding value for the conventional ethylene carbonate(EC)-based electrolyte sample is only 31.20%.This indicates that the use of PC-based electrolyte significantly suppresses lithium plating during low-temperature *** further demonstrate that the improved performance is mainly attributed to the unique solvation structure,where PF-6more anions participate in solvation,leading to the formation of a stable F-rich solid state electrolyte interface on the graphite surface and a lower reduction tendency of Li+*** work inspires new ideas for the design of PC-based electrolytes for low-temperature charging and fast-charging batteries.

关键词： lithium-ion batteries graphite propylene carbonate low-temperature charging

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One-step calcination synthesis of interface-coherent crystallized and surface-passivated LiNi_(0.5)Mn_(1.5)O_(4) for high-voltage lithium-ion battery

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Nano Research 2024年第5期17卷 4192-4202页

作者： Min Xu Bifu Sheng Yong Cheng Junjie Lu Minfeng Chen Peng Wang Bo Liu Jizhang Chen Xiang Han Ming-Sheng Wang siqi shi College of Materials Science and Engineering Co-Innovation Center of Efficient Processing and Utilization of Forest ResourcesNanjing Forestry UniversityNanjing 210037China State Key Laboratory of Physical Chemistry of Solid Surfaces College of MaterialsXiamen UniversityXiamen 361005China College of Mathematics and Physics Jinggangshan UniversityJi’an 343009China School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Western Digital Corporation 951 Sandisk DrMilpitasCA 95035USA

LiNi_(0.5)Mn_(1.5)O_(4)(LNMO)with a spinel crystal structure presents a compelling avenue towards the development of economic cobalt-free and high voltage(~5 V)lithium-ion ***,the elevated operational voltage of LNMO gives rise to pronounced interfacial interactions between the distorted surface lattices characterized by Jahn-Teller(J-T)distortions and the electrolyte ***,a localized crystallized coherent LaNiO_(3) and surface passivated Li_(3)PO_(4) layer is deposited on LNMO via a one-step calcination *** evidenced by transmission electron microscopy(TEM),time-of-flight secondary ion mass spectrometry(ToF-SIMS)and density functional theory(DFT)calculation,the epitaxial growth of LaNiO_(3) along the LNMO lattice can effectively stabilize the structure and inhibit irreversible phase transitions,and the Li_(3)PO_(4) surface coating can prevent the chemical reaction between HF and transition metals without sacrificing the electrochemical *** addition,the ionic conductive Li_(3)PO_(4) and atomic wetting inter-layer enables fast charge transfer transport ***,the LNMO material enabled by the lattice bonding and surface passivating features,demonstrates high performance at high current densities and good capacity retention during long-term *** rational design of interface coherent engineering and surface coating layers of the LNMO cathode material offers a new perspective for the practical application of high-voltage lithium-ion batteries.

关键词： high-voltage cathode interface-coherent surface passivating electrochemical performance

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全固态锂电池正极/电解质界面电阻:从空间电荷层模型到表征及模拟

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物理化学学报 2024年第7期40卷 21-35页

作者：王达殷晓彬吴剑芳罗亚桥施思齐上海大学材料科学与工程学院上海200444 宁德时代21C创新实验室福建宁德352100 湖南大学材料科学与工程学院长沙410082 上海大学材料基因组工程研究院上海200444

采用无机固体电解质的全固态锂电池以其高安全性和长寿命等优点,已经成为动力电池领域的重要发展方向之一。随着高室温离子电导率(大于10^(-3)S·cm^(-1))的固体电解质的涌现,锂离子在其中的迁移动力学问题不再是全固态锂电池发展的主... 详细信息

采用无机固体电解质的全固态锂电池以其高安全性和长寿命等优点,已经成为动力电池领域的重要发展方向之一。随着高室温离子电导率(大于10^(-3)S·cm^(-1))的固体电解质的涌现,锂离子在其中的迁移动力学问题不再是全固态锂电池发展的主要瓶颈。相比之下,正极和固体电解质界面处因空间电荷层等复杂效应导致的高界面电阻成为当前急需解决的难题。本文从(电)化学势及电势的基本概念出发,对描述正极和固体电解质之间化学势差异所导致的空间电荷层的理论模型进行严格推导,以揭示其影响界面电阻的物理本质。接着,本文从实验表征和理论模拟角度出发,综述了当前在观测空间电荷层状态、计算正极/固体电解质界面及其体相锂离子浓度,以及预测界面电阻等方面存在的问题。在此基础上,本文提出了融合空间电荷层模型、数值模拟以及基于实际正极和固体电解质接触处费米能级状态和位置的方法,从而定量评估界面电阻。最后,本文展望了通过优化正极/固体电解质界面来提升全固态锂电池电化学性能的未来发展趋势。通过深入理解界面电阻的物理机制,未来可以采用新的材料设计、界面工程等策略来改善全固态锂电池的性能。这些研究将有助于推动全固态锂电池技术的发展,实现更高效、更安全的能源存储解决方案。

关键词：正极固体电解质空间电荷层界面电势差界面电阻

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定制电解液或隔膜实现锂离子各向异性输运从而抑制枝晶生长:相场模拟研究

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物理化学学报 2024年第3期40卷 71-72页

作者：李亚捷陈斌王依平邢辉赵伟张更施思齐上海大学材料科学与工程学院上海200444 西北工业大学超常条件材料物理与化学教育部重点实验室西安710129 西北工业大学陕西省基础学科(液体物理)研究中心西安710129 阿卜杜拉国王科技大学物理科学与工程系沙特阿拉伯图瓦23955-6900 上海大学材料基因组工程研究院上海200444 之江实验室杭州311100

电池内部不可控的枝晶生长问题严重地影响着电池的循环性能和安全性能,这对于锂金属电池的实际应用是一个严峻的挑战。尽管已有较多的实验和理论研究工作聚焦于电极间锂离子各向异性输运特性对枝晶形貌的影响,但仍有一些开放性的问题有... 详细信息

电池内部不可控的枝晶生长问题严重地影响着电池的循环性能和安全性能,这对于锂金属电池的实际应用是一个严峻的挑战。尽管已有较多的实验和理论研究工作聚焦于电极间锂离子各向异性输运特性对枝晶形貌的影响,但仍有一些开放性的问题有待进一步研究,例如,如何将枝晶生长的动态演变与电解液性质、电势分布或隔膜多孔结构诱导的锂离子各向异性输运关联起来。我们通过将锂离子在电解液中的扩散系数(D_(L))表示为二阶张量的形式并进行相场模拟,发现D_(yy):D_(xx)比值的增加,以及电势诱导的电极/电解液界面锂离子快速扩散层均可以降低界面处锂离子浓度梯度和电势梯度,从而减弱枝晶生长的驱动力。我们还发现隔膜基体与y方向之间夹角的增大也会显著促进电解质中的锂离子各向异性输运特性,以利于抑制枝晶生长。籍此本文提出设计D_(yy):D_(xx)=10:1的电解液和基体倾斜角为arctan(0.5)的隔膜用于锂金属电池。该相场研究有望为设计具有抑制枝晶能力的电解质或隔膜提供指导。

关键词：锂枝晶相场模拟电解质隔膜锂离子扩散系数

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Unified Picture on Temperature Dependence of Lithium Dendrite Growth via Phase-Field Simulation

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Energy Material Advances 2023年第1期4卷 438-445页

作者： Yajie Li Wei Zhao Geng Zhang siqi shi School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Clean Combustion Research Center(CCRC) Physical Sciences and Engineering Division(PSE)King Abdullah University of Science and Technology(KAUST)Thuwal 23955-6900Saudi Arabia Materials Genome Institute Shanghai UniversityShanghai 200444China

Lithium dendrite growth due to uneven electrodeposition may penetrate the separator and solid electrolyte,causing inner short circuit and potential thermal *** great electrochemical phase-field simulation efforts devoted to exploring the dendrite growth mechanism under the temperature field,no unified picture has *** example,it remains open how to understand the promotion,inhibition,and dual effects of increased temperature on dendrite growth when using different electrolyte ***,by comprehensively considering the temperature-dependent Li_(+)diffusion coefficient,electrochemical reaction coefficient,and initial temperature distribution in phase-field model,we propose that the activation-energy ratio,defined as the ratio of electrochemical reaction activation energy to electrolyte Li+diffusion activation energy,can be used to quantify the effect of temperature on dendrite ***,we establish a mechanism diagram correlating the activation-energy ratio,uniform initial temperature,and maximum dendrite height,which unifies the seemingly contradictory simulation ***,results based on nonuniform initial temperature distribution indicate that a positive temperature gradient along the discharging current facilitates uniform Li+deposition and local hotspot should be *** findings provide valuable insights into the temperature-dependent Li dendrite growth and contribute to the practical application of Li metal batteries.

关键词： electrolyte Lithium activation

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Predicting the onset temperature（Tg） of GexSe1-x glass transition: a feature selection based two-stage support vector regression method

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Science Bulletin 2019年第16期64卷 1195-1203页

作者： Yue Liu Junming Wu Guang Yang Tianlu Zhao siqi shi School of Computer Engineering and Science Shanghai UniversityShanghai 200444China Shanghai Institute for Advanced Communication and Data Science Shanghai UniversityShanghai 200444China School of Materials Science and Engineering Shanghai UniversityShanghai 200444China Materials Genome Institute Shanghai UniversityShanghai 200444China

Despite the usage of both experimental and topological methods, realizing a rapid and accurate measurement of the onset temperature(Tg ) of GexSe1-xglass transition remains an open challenge. In this paper, a predictive model for the Tg in GexSe1-xglass system is presented by a machine learning method named feature selection based two-stage support vector regression(FSTS-SVR). Firstly, Pearson correlation coefficient(PCC) is used to select features highly correlated with Tg from the candidate features of GexSe1-x glass system. Secondly, in order to simulate the two-stage characteristic of Tg which is caused by structural variation with a turning point at x = 0.33 via the structural analysis, SVR is utilized to build predictive models for two stages separately and then the two achieved models are synthesized using a minimum error based model for Tg prediction. Compared with the topological and other methods based on SVR, the FSTS-SVR gives the highest predictive accuracy with the root mean square error(RMSE) and mean absolute percentage error(MAPE) of 10.64 K and 2.38%, respectively. This method is also expected to be more efficient for the prediction of Tg of other glass systems with the multi-stage characteristic.

关键词： Onset temperature of glass transition Machine learning Support vector machine

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机器学习辅助相场模拟预测锂离子输运参数对电池枝晶最大生长高度和空间利用率的影响

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储能科学与技术 2024年第9期13卷 2864-2870页

作者：李亚捷王依平陈斌林海龙张更施思齐上海大学材料科学与工程学院上海200444 湖南理工学院机械工程学院湖南岳阳414006 上海大学材料基因组工程研究院上海200444

在锂基电池反复充放电的过程中,锂离子在负极表面的不均匀沉积会导致不可控的枝晶生长,进而严重影响电池的安全性能。相场模拟方法是描述和预测枝晶生长的有力手段,然而求解描述场变量演化的偏微分方程组对计算资源的要求较高。机器学... 详细信息

在锂基电池反复充放电的过程中,锂离子在负极表面的不均匀沉积会导致不可控的枝晶生长,进而严重影响电池的安全性能。相场模拟方法是描述和预测枝晶生长的有力手段,然而求解描述场变量演化的偏微分方程组对计算资源的要求较高。机器学习因能快速拟合历史数据中的潜在规律以实现材料性能的预测,已被广泛用于电池材料性能预测与筛选、电池健康状况评估等方面。本文以锂离子输运参数对电池枝晶形貌的影响为例,通过相场模拟收集不同锂离子扩散系数与离子电导率对应的枝晶图像,基于这些数据训练机器学习模型,进而预测给定离子输运参数所对应的枝晶描述因子(枝晶最大生长高度和空间利用率)。结果表明K-最邻近(K-nearest neighbors)模型可以较为精准地刻画离子输运参数与两种枝晶描述因子之间的联系(R^(2)为0.995和0.992),同时机器学习模型对锂离子输运参数与枝晶描述因子间构效关系的挖掘方式及枝晶描述因子的区间范围都会影响预测结果的准确性。本文能够有效降低计算成本,有助于指导高效地设计具有枝晶抑制性能的电池材料体系。

关键词：扩散系数离子电导率枝晶描述因子相场模拟机器学习

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Improving Ultrasonic Testing by Using Machine Learning Framework Based on Model Interpretation Strategy

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Chinese Journal of Mechanical Engineering 2023年第5期36卷 174-186页

作者： siqi shi shijie Jin Donghui Zhang Jingyu Liao Dongxin Fu Li Lin NDT&E Laboratory Dalian University of TechnologyDalian 116024China China Nuclear Industry 23 Construction Co. Ltd.Beijing 101300China

Ultrasonic testing(UT)is increasingly combined with machine learning(ML)techniques for intelligently identifying *** signifcant features from UT data is essential for efcient defect ***,the hidden physics behind ML is unexplained,reducing the generalization capability and versatility of ML methods in *** this paper,a generally applicable ML framework based on the model interpretation strategy is proposed to improve the detection accuracy and computational efciency of ***,multi-domain features are extracted from the UT signals with signal processing techniques to construct an initial feature ***,a feature selection method based on model interpretable strategy(FS-MIS)is innovatively developed by integrating Shapley additive explanation(SHAP),flter method,embedded method and wrapper *** most efective ML model and the optimal feature subset with better correlation to the target defects are determined *** proposed framework is validated by identifying and locating side-drilled holes(SDHs)with 0.5λcentral distance and different *** ultrasonic array probe is adopted to acquire FMC datasets from several aluminum alloy specimens containing two SDHs by *** optimal feature subset selected by FS-MIS is set as the input of the chosen ML model to train and predict the times of arrival(ToAs)of the scattered waves emitted by adjacent *** experimental results demonstrate that the relative errors of the predicted ToAs are all below 3.67%with an average error of 0.25%,signifcantly improving the time resolution of UT *** this basis,the predicted ToAs are assigned to the corresponding original signals for decoupling overlapped pulse-echoes and reconstructing high-resolution FMC *** imaging resolution is enhanced to 0.5λby implementing the total focusing method(TFM).The relative errors of hole depths and central distance are no more than 0.51%and 3.57%,***

关键词： Ultrasonic testing Machine learning Feature extraction Feature selection Shapley additive explanation

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