Molecular dynamics and object kinetic Monte Carlo study of radiation-induced motion of voids and He bubbles in bcc iron

Galloway, Graham J.; Ackland, Graeme J.

doi:10.1103/physrevb.87.104106

Cited by 15 publications

(4 citation statements)

References 24 publications

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“…As a powerful and attractive tool, Kinetic Monte Carlo (KMC) methods are widely used to study adsorbate diffusion, 43,44 film growth, 45,46 defect formation, 47,48 cluster morphology, 49,50 the degradation of nanoparticles in electrochemical energy devices, 51 and electrodeposition. [52][53][54] Recently, KMC methods have also been employed to investigate the property of the electrode.…”

Section: Methodsmentioning

confidence: 99%

Microstructure Evolution in Lithium-Ion Battery Electrode Processing

Liu

Mukherjee

2014

J. Electrochem. Soc.

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The processing induced active particle assembly determines the internal microstructure and resultant performance of the electrode in a lithium-ion battery. A morphology-detailed mesoscale model has been developed to gain fundamental understanding of the influence of active particle morphology, size, volume fraction, solvent evaporation, and multi-phase (active particle, conductive additive, binder and solvent) interaction. Our results demonstrate that smaller isometric active particles tend to form favorable aggregation with conductive additive particles. Two regimes, namely spontaneous aggregation and evaporation induced aggregation, have been identified. Low solvent evaporation rate promotes spontaneous aggregation resulting in an enhanced interfacial area than that in evaporation-induced aggregation. The influence of active material morphology and volume fraction on conducting pathway formation has been conjectured.The need for the development of rechargeable lithium-ion batteries (LIBs), with improved performance, life and safety combined with reduced cost, for vehicle electrification is at the forefront of critical energy research. [1][2][3][4] In this regard, there has been significant advancement in nanomaterial development for improved performance. 5-8 Another important driver is the electrode processing which plays a critical role. 9,10 The processing conditions and concomitant physicochemical attributes are envisioned to pose an intimate bearing on the resultant electrode microstructures and ultimately on the performance.The processing of the multi-phase slurry, which consists of active particle, conductive additive, binder and solvent, determines the electrochemical properties and performance of the electrode. 11-17 In the electrode processing, it is necessary to make these components cooperate very well with each other. It is well known that the active material stores lithium ions, the conductive additive is employed to increase the electronic conductivity and the binder links the active material and the conductive additive together to form the robust network. 18 It is important to point out that the role of each component is not independent, and components can be affected by each other. For example, the active materials always suffer from poor electronic conductivity, and the aggregation of active material nanoparticles deteriorates the performance of the electrode because the electric conductivity is further lowered. [19][20][21] To avoid this problem, a proper processing can make conductive nanoparticles be coated on active nanoparticles and prevent the direct aggregation between active nanoparticles, so conductive additives fill the space between the active materials to form the continuum network for enhancing the electric conductivity. 22,23 Additionally, the high surface area of the nanostructured active material raises the risk of the capacity fading, because the solid electrolyte interface (SEI) forming on the active material consumes a lot of Li + ions supplied by the cathode, and the dissolu...

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Section: Methodsmentioning

confidence: 99%

Microstructure Evolution in Lithium-Ion Battery Electrode Processing

Liu

Mukherjee

2014

J. Electrochem. Soc.

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“…Kinetic Monte Carlo (KMC) method is a powerful tool to simulate time evolution of processes occurring in nature. A number of KMC based schemes have been successfully used to study adsorbate diffusion, , film growth, , defect formation, , cluster morphology, , the degradation of nanoparticles in electrochemical energy devices, and electrodeposition. , Recently, KMC methods have been developed to study physical and chemical properties of electrodes in LIBs. Yu et al studied Li + /electron-polaron diffusion into nanostructured TiO 2 coated by conductive additive.…”

Section: Methodsmentioning

confidence: 99%

Mesoscale Elucidation of the Influence of Mixing Sequence in Electrode Processing

2014

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Mixing sequence during electrode processing affects the internal microstructure and resultant performance of a lithium-ion battery. In order to fundamentally understand the microstructure evolution during electrode processing, a mesoscale model is presented, which investigates the influence of mixing sequence for different evaporation conditions. Our results demonstrate that a stepwise mixing sequence can produce larger conductive interfacial area ratios than that via a one-step mixing sequence. Small-sized cubical nanoparticles are beneficial for achieving a high conductive interfacial area ratio when a stepwise mixing sequence is employed. Two variants of multistep mixing have been investigated with constant temperature and linearly increasing temperature conditions. It is found that the temperature condition does not significantly affect the conductive interfacial area ratio. The homogeneity of binder distribution in the electrode is also studied, which plays an important role along with the solvent evaporation condition. This study suggests that an appropriate combination of mixing sequence and active particle size and morphology plays a critical role in the formation of electrode microstructures with improved performance.

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“…Other simulations underline the role of point defects, and in particular the vacancies, and impurities (C for instance) that can trap the He atoms and thus impact on the size distribution of He clusters or on the rate of He desorption (Morishita et al 2003) (Caturla et al 2003) (Bringa et al 2003) (Wirth and Bringa 2004) (Deo et al 2007) (Caturla et al 2008) (Becquart and Domain 2009) (Guo et al 2013) (De Backer et al 2015) (Perez et al 2017). Based on the same ideas that He interacts quite strongly with point defects, other studies focus more on the impact of He atoms on the long term evolution of the primary damage and the formation of voids (Bringa et al 2003) (Galloway andAckland 2013) (De et al 2013). All these studies underline the complex balance between point defect and helium clustering, cluster growth, trapping and detrapping reactions that lead to different microstructure evolutions.…”

Section: Iv-4 Solute or Impurity / Gas Atoms Diffusion And The Formatmentioning

confidence: 99%