Investigation into diffusion induced plastic deformation behavior in hollow lithium ion battery electrode revealed by analytical model and atomistic simulation

Li, Jia; Fang, Qihong; Wu, Hong; Liu, Youwen; Wen, P.H.

doi:10.1016/j.electacta.2015.08.038

Cited by 28 publications

(16 citation statements)

References 38 publications

(59 reference statements)

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“…Using large-scale atomic/molecular massively parallel simulator (LAMMPS) [26], the Si anode and Li electrode under electric field are performed by MD simulations, which are used to study solute diffusion driven by the electric field [27,28], as shown in Fig. 1a.…”

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

“…The MD model is build by the single-crystal Li electrode and single-crystal Si anode. The every Li-ion has a unit positive charge [28], and the every Si atom maintains neutral. The dimension of Si electrode consisting of 43,560 Si atoms is 12.2×12.2×5 nm 3 [29], the electric current density I and electric field strength E can be expressed by E=I/σ, where σ is the electrical conductivity.…”

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

“…In order to improve the calculation efficiency combined with the reasonable computation time, a higher electric field E=1 V/Å is used to achieve the charging and discharging process in Li-ion battery. Periodic boundary conditions are imposed in both the x and y directions, and the free surface is used to the z direction [28]. The MEAM potential is used to describe the atomic interactions [25,28], which can be capable of accurately predicting the mechanical properties of Li-ion battery over nanometer scales [7,25,28].…”

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

“…Periodic boundary conditions are imposed in both the x and y directions, and the free surface is used to the z direction [28]. The MEAM potential is used to describe the atomic interactions [25,28], which can be capable of accurately predicting the mechanical properties of Li-ion battery over nanometer scales [7,25,28]. In addition, the electrostatic interactions between the intercalated Li-ions account for the Coulomb interactions for the MD simulation system.…”

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

“…Nose-Hoover thermostat [28]. In the all simulation cases, the time step is set to 1 fs, and the isobaric-isothermal canonical ensemble (NPT) dynamics is performed.…”

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

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A systematic investigation of cycle number, temperature and electric field strength effects on Si anode

Fang

Wang

et al. 2018

Materials & Design

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Cycling number, crystal orientation, temperature and electric field strength play key roles in affecting the capacity and cycling ability of Li-ion battery. However, the detailed dynamic and continuous process of capacity decline mechanism from above factors need to be further understood at nanoscale. Herein, we report deformation behavior and microstructure evolution of Si anode under electric field using molecular dynamics simulations. The results show larger cycling number and electric field strength cause larger volume expansion of Si electrode, leading to the capacity loss and the reducing cycling ability as well as the decreasing structural stability. The phase transformation from diamond cubic structure to body-centred tetragonal structure and the amorphous formation depend on lithiated and delithiated depths. The crystal orientation [100] Si anode produces the volume expansion owing to a large number of nanoscale void. The various temperatures strongly affect the number and radius of nanovoid. The associated transition in the nanovoid nucleation due to the involuntary diffusion process is driven by larger cycling number or electric field strength, resulting in the irreversible capacity loss of Li-ion battery. An established analytical model suggests that diffusion-induced stress not only relies on the position of Si anode but depends upon the cycling time.

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Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

“…Nose-Hoover thermostat [28]. In the all simulation cases, the time step is set to 1 fs, and the isobaric-isothermal canonical ensemble (NPT) dynamics is performed.…”

Section: Simulation Simulation Simulation Simulation Details Details mentioning

confidence: 99%

See 3 more Smart Citations

A systematic investigation of cycle number, temperature and electric field strength effects on Si anode

Fang

Wang

et al. 2018

Materials & Design

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Systematic Study of the Effect of Cycle Number and Crystal Structure on Si Anodes

Zhi,

Zhang,

Zhang

et al. 2024

ChemistrySelect

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This paper shows that the number of cycles and the crystal structure play an important role in the capacity and cycling ability of lithium‐ion batteries. However, the detailed dynamics and continuity of the capacity decay mechanism caused by the number of cycles and crystal structure need to be further understood at the nanoscale. Molecular dynamics simulation was used to examine the microstructure development and deformation behavior of the Si anode in an electric field. The results show that the increase of the number of cycles leads to a large expansion of the volume of the Si electrode, which further leads to the loss of capacity and the decrease of cycle capacity, as well as the decrease of structural stability. The formation of Si crystal structure from diamond structure to amorphous depends on the depth of lithiation and desulfurization. Due to the presence of a large number of nanoscale voids, the Si anode has undergone volume expansion. The transformation associated with nanogap nucleation caused by the involuntary diffusion process is driven by more cycles, resulting in irreversible capacity loss of lithium‐ion batteries. The analysis model shows that the stress caused by diffusion is not only related to the position of the Si anode, but also to the cycle time.

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Blind Identification of Sparse Multipath Channels Under the Background of Internet of Things

Liu

Feng

Liu

2019

Lecture Notes of the Institute for Computer Sciences, Social Informatics and Telecommunications Engineering

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Investigation into diffusion induced plastic deformation behavior in hollow lithium ion battery electrode revealed by analytical model and atomistic simulation

Cited by 28 publications

References 38 publications

A systematic investigation of cycle number, temperature and electric field strength effects on Si anode

A systematic investigation of cycle number, temperature and electric field strength effects on Si anode

Systematic Study of the Effect of Cycle Number and Crystal Structure on Si Anodes

Blind Identification of Sparse Multipath Channels Under the Background of Internet of Things

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