2015
DOI: 10.1039/c4cp04532g
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ReaxFF molecular dynamics simulations on lithiated sulfur cathode materials

Abstract: Sulfur is a very promising cathode material for rechargeable energy storage devices. However, sulfur cathodes undergo a noticeable volume variation upon cycling, which induces mechanical stress. In spite of intensive investigation of the electrochemical behavior of the lithiated sulfur compounds, their mechanical properties are not very well understood. In order to fill this gap, we developed a ReaxFF interatomic potential to describe Li-S interactions and performed molecular dynamics (MD) simulations to study… Show more

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Cited by 155 publications
(182 citation statements)
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“…The formation of lithium polysulfides is also size-dependent, and experimental studies have shown that smaller sulfur molecules S 2-4 can be synthesized in the confined space of a carbon matrix, which avoids the formation of soluble lithium polysulfides. [174] The general agreement between the two methods indicates the applicability of the force field in the study of Li-S system. For example, the ReaxFF force field has been applied to study the electrochemical conversion of sulfur.…”
Section: Size Effects and Reactive MD Simulationsmentioning
confidence: 77%
See 1 more Smart Citation
“…The formation of lithium polysulfides is also size-dependent, and experimental studies have shown that smaller sulfur molecules S 2-4 can be synthesized in the confined space of a carbon matrix, which avoids the formation of soluble lithium polysulfides. [174] The general agreement between the two methods indicates the applicability of the force field in the study of Li-S system. For example, the ReaxFF force field has been applied to study the electrochemical conversion of sulfur.…”
Section: Size Effects and Reactive MD Simulationsmentioning
confidence: 77%
“…The two-plateau reaction sequence, which is indicative of distinct reaction mechanisms, is absent from ReaxFF simulation. [174] with permission from the PCCP Owner Societies. For example, the electrolyte was not included in the simulation, which may result in a change in the bond Figure 27.…”
Section: Size Effects and Reactive MD Simulationsmentioning
confidence: 99%
“…In our molecular dynamics modelling, we used a recently developed ReaxFF [25] bond order potential for introducing the atomic interaction of MoS 2 systems. ReaxFF potential is a powerful tool to study a wide range of systems [26][27][28][29]. The energy of an atomic system (E system ) in ReaxFF is described by: The time increment of all simulations was fixed at 0.25 fs.…”
Section: Molecular Dynamics Modellingmentioning
confidence: 99%
“…Thus, most of the previous studies focused on properties in specific states, such as fully charged or discharged, and the understanding of the charge/discharge states is insufficient. For such a challenge, a combined method of first principle calculations, Monte Carlo simulation, and the cluster‐expansion method has been proposed and applied to the cathode and anode materials . The results showed phase diagrams, voltage curves, and site occupancies at quite small charge/discharge rates.…”
Section: Introductionmentioning
confidence: 99%