Modeling the lattice expansion and contraction of nanocrystals in different interface environments

Sheng, Hongchao; Yin, Tieyuan; Xiao, Beibei; Jiang, Xiaobao

doi:10.1007/s11051-022-05634-w

Cited by 4 publications

(3 citation statements)

References 51 publications

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“…The unites of S b , h, H m , V m , κ, T m , γ sl , and f are J mol −1 , nm, kJ mol −1 , cm 3 mol −1 , 10 -12 Pa −1 , K, J m −2 , and J m −2 , respectively. The values of parameters a quoted from the [51]. when D decreases, the former focuses on the variation of surface stress resulting in the change of overall energy of nanocrystals, while the latter mainly describes the change of surface properties induced by the contraction of the surface bonds of the nanocrystals.…”

Section: Resultsmentioning

confidence: 99%

Size, shape, and dimension effects on the melting temperature of metallic nanocrystals

Sheng,

Xiao,

Jiang

2024

Phys. Scr.

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Melting is the most common phenomenon in nature and one of the most important properties of metallic materials. Exploring the size D, shape α, and dimension d effects on the melting temperature Tm of nanocrystals is of great significance for the design, fabrication, and application of quantum devices. In this work, by redefining the critical diameter D0 and introducing shape factor α, a unified model without any adjustable parameters has been developed to describe the Tm(D, α, d) function. The model is compared with the available experimental and simulation data of Cu, Pd, In, Pb, Au, Ag, and Ni nanocrystals and other theoretical works, and a consistent agreement is obtained, which verifies the accuracy of the prediction. This model is also compared with other theoretical works, and we find that it agrees well with Lu’s model, while the BOLS method underestimates the melting point. This work not only gives a new perspective on the relationship between size, shape, dimension, and melting temperature but also provides theoretical guidance for the design and optimization of low-dimensional quantum devices.

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Section: Resultsmentioning

confidence: 99%

Size, shape, and dimension effects on the melting temperature of metallic nanocrystals

Sheng,

Xiao,

Jiang

2024

Phys. Scr.

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“…Sn NPs exhibit a unique reversible cycling behavior in that the vacancies do not easily cluster to form holes after delithiation, which is attributed to their nanoscale size. In contrast, such behavior has not been observed in other anodes of similar size, which exhibit hole and void formation during delithiation. ,, At the nanoscale, the internal compressive stress increases with the decreasing nanoparticle size due to the surface tension, causing a decrease in the interatomic distance inside the nanoparticle. , Figures a and b illustrate this effect in Sn NPs, where the interatomic distance between the surface and interior decreases from 2.16 to 2.00 Å (the reduction is approximately 7.4%). This observation is further corroborated by the appearance of compressive stress within the particle interior, as shown in Figure c by using the GPA.…”

Section: Driving Force For Removing Vacancies In Sn Nps During Delith...mentioning

confidence: 93%

“…24,56,57 At the nanoscale, the internal compressive stress increases with the decreasing nanoparticle size due to the surface tension, causing a decrease in the interatomic distance inside the nanoparticle. 58,59 Figures 5a and 5b illustrate this effect in Sn NPs, where the interatomic distance between the surface and interior decreases from 2.16 to 2.00 Å (the reduction is approximately 7.4%). This observation is further corroborated by the appearance of compressive stress within the particle interior, as shown in Figure 5c by using the GPA.…”

Section: ■ Driving Force For Removing Vacancies In Sn Nps During Deli...mentioning

confidence: 96%

Structural Reversibility of Nanoscaled Sn Anodes

Su,

Lei,

Han

et al. 2024

Nano Lett.

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Alloying-type anode materials provide high capacity for lithium-ion batteries; however, they suffer pulverization problems resulting from the volume change during cycling. Realizing the cycling reversibility of these anodes is therefore critical for sustaining their electrochemical performance. Here, we investigate the structural reversibility of Sn NPs during cycling at atomic-level resolution utilizing in situ high-resolution TEM. We observed a surprisingly near-perfect structural reversibility after a complete cycle. A three-step phase transition happens during lithiation, accompanied by the generation of a significant number of defects, grain boundaries, and up to 202% volume expansion. In subsequent delithiation, the volume, morphology, and crystallinity of the Sn NPs were restored to their initial state. Theoretical calculations show that compressive stress drives the removal of vacancies generated within the NPs during delithiation, therefore maintaining their intact morphology. This work demonstrates that removing vacancies during cycling can efficiently improve the structural reversibility of high-capacity anode materials.

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