FIRST-PRINCIPLE INVESTIGATION ON THE BONDING MECHANISM OF THE SILICON PARTICLES ON THE COPPER FOIL IN COLD SPRAYING

Jun Song, Juanfang Liu () and Qinghua Chen ()
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Jun Song: College of Power Engineering, Chongqing University, No. 174 ShazhengJie, ShaPingBa, Chongqing, China
Juanfang Liu: College of Power Engineering, Chongqing University, No. 174 ShazhengJie, ShaPingBa, Chongqing, China
Qinghua Chen: College of Power Engineering, Chongqing University, No. 174 ShazhengJie, ShaPingBa, Chongqing, China

Surface Review and Letters (SRL), 2017, vol. 24, issue 02, 1-10

Abstract: For lithium–ion batteries, the composite silicon-based electrodes can prevent from losing electrical contact and hence retain the capacity over many cycles. To uncover the adhesion mechanism on the interface formed by the copper foil and the thin silicon coatings during the cold gas dynamic spraying (CGDS) at the microscopic level, the first-principle calculations are performed to investigate the interface properties between them. The ideal work of adhesion, fracture toughness and the interface electronic properties are analyzed. It is found that all the atoms on the interface have vertical displacements, and covalent and ionic bonds are formed between the interfacial Cu and Si atoms which increases the bonding strength. However, the ideal work of adhesion on the interface is lower than one of the Cu bulk and Si bulk, so that fracture would be easier to take place on the interface.

Keywords: Silicon coatings; copper collector; bonding mechanism; first-principle calculation (search for similar items in EconPapers)
Date: 2017
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DOI: 10.1142/S0218625X17500251

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