Atomistic observation of the lithiation and delithiation behaviors of silicon nanowires using reactive molecular dynamics simulations
- Atomistic observation of the lithiation and delithiation behaviors of silicon nanowires using reactive molecular dynamics simulations
- 한상수; 정현; 이민호; 여병철; 이광렬
- SIlicon nanowire; lithiation; delithiation; reactive force field; molecular dynamics simulation
- Issue Date
- 2014년 추계화학공학회
- In this talk, we will discuss the mechanisms for the lithiation and delithiation of Si NWs determined using a large-scale molecular dynamics (MD) simulation with a reactive force field (ReaxFF). The ReaxFF is developed using results from first-principles calculations for various crystals and molecules. During the lithiation process, Li atoms penetrate into the lattices of the crystalline Si (c-Si) NWs preferentially along the <110> or <112> direction, and then the c-Si changes into amorphous LixSi (a-LixSi) phases due to the simultaneous breaking of Si-Si bonds as a result of the tensile stresses between Si atoms. Before the complete amorphization of the Si NWs, we observe the formation of silicene-like structures in the NWs that are eventually broken into low-coordinated components, such as dumbbells and isolated atoms. Additionally, during delithiation of LixSi NWs, we observe the formation of a small amount of c-Si nuclei in the a-LixSi matrix below a composition of Li1.4Si ~ Li1.5Si, and we demonstrate that the two-phase structure can be thermodynamically more favorable than the single-phase a-LixSi.
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