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Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction.

ABSTRACT: Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si structures interact during lithiation in a closed space is necessary. Here, we demonstrate physical and mechanical interactions of swelling Si structures during lithiation using well-defined Si nanopillar pairs. Ex situ SEM and in situ TEM studies reveal that compressive stresses change the reaction kinetics so that preferential lithiation occurs at free surfaces when the pillars are mechanically clamped. Such mechanical interactions enhance the fracture resistance of lithiated Si by lessening the tensile stress concentrations in Si structures. This study will contribute to improved design of Si structures at the electrode level for high-performance Li-ion batteries.

SUBMITTER: Lee SW

PROVIDER: S-EPMC4491816 | biostudies-other | 2015

REPOSITORIES: biostudies-other

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Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction.

Lee Seok Woo SW Lee Hyun-Wook HW Ryu Ill I Nix William D WD Gao Huajian H Cui Yi Y

Nature communications 20150626

Following an explosion of studies of silicon as a negative electrode for Li-ion batteries, the anomalous volumetric changes and fracture of lithiated single Si particles have attracted significant attention in various fields, including mechanics. However, in real batteries, lithiation occurs simultaneously in clusters of Si in a confined medium. Hence, understanding how the individual Si structures interact during lithiation in a closed space is necessary. Here, we demonstrate physical and mecha ...[more]

PMID: 26112834

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Project description:Recently, monolayer silicon germanide (SiGe), a newly explored buckled honeycomb configuration of silicon and germanium, is predicted to be a promising nanomaterial for next-generation nanoelectromechanical systems (NEMS) due to its intriguing electronic, optical, and piezoelectric properties. In the NEMS applications, the structure is subjected to uniaxial tensile mechanical loading, and the investigation of the mechanical behaviors is of fundamental importance to ensure structural stability. Here, we systematically explored the uniaxial tensile mechanical properties of 2D-SiGe through molecular dynamics simulations. The effects of temperature ranges from 300 to 1000 K and vacancy defects, for instance, point and bi vacancy, for both armchair and zigzag orientations of 2D-SiGe were investigated. In addition, the influence of system areas and strain rates on the stress-strain performance of 2D-SiGe has also been studied. With the increase in temperature and vacancy concentration, the mechanical properties of 2D-SiGe show decreasing behavior for both orientations and the armchair chirality shows superior mechanical strength to the zigzag direction due to its bonding characteristics. A phase transformation-induced second linearly elastic region was observed at large deformation strain, leading to an anomalous stress-strain behavior in the zigzag direction. At 300 K temperature, we obtained a fracture stress of ∼94.83 GPa and an elastic modulus of ∼388.7 GPa along the armchair direction, which are about ∼3.17 and ∼2.83% higher than the zigzag-oriented fracture strength and elastic modulus. Moreover, because of the strong regularity interruption effect, the point vacancy shows the largest decrease in fracture strength, elastic modulus, and fracture strain compared to the bi vacancy defects for both armchair and zigzag orientations. Area and strain rate investigations reveal that 2D-SiGe is less susceptible to the system area and strain rate. These findings provide a deep insight into controlling the tensile mechanical behavior of 2D-SiGe for its applications in next-generation NEMS and nanodevices.

Dataset Information

Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction.

Publications

Kinetics and fracture resistance of lithiated silicon nanostructure pairs controlled by their mechanical interaction.

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