A first principles study of the mechanical properties of Li–Sn alloys

Zhang, Panpan; Ma, Zengsheng; Wang, Yan; Zou, Youlan; Lei, Weixin; Pan, Yong; Lu, Chunsheng

doi:10.1039/c5ra04685h

Cited by 46 publications

(29 citation statements)

References 36 publications

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“…We propose that the strain observed increase as a consequence of isomorphic substitution of atoms in interface region what explain the good electronic and ferroelectric properties of the interface. The increase occurs since the Zn and Ba atoms occupy not preferential sites after the isomorphic substitution .…”

Section: Resultsmentioning

confidence: 99%

Isomorphic substitution and intermediary energy levels: A new application of DFT modelling and semiconductor theory to describe p-n type junctions interface in heterostructures

Lacerda¹,

Lázaro²

2017

Phys. Status Solidi B

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The ZnO/BaTiO3 heterostructure is a potential alternative for the development of ferroelectric and electronic devices, solar cells and photocatalytic processes. Such system was largely employed and studied, however its interface region is not deeply described in the literature. In this work, a theoretical investigation of the n‐ZnO/p‐BaTiO3 heterostructure was performed based on the DFT/B3LYP calculation level. The results indicate that an isomorphic substitution of atoms occurs between both semiconductor structures in the interface region. Furthermore, the occurrence of this phenomenon is evidenced by the properties of the heterostructure, which stand out: (i) ferroelectric properties increased and a rise of potential barrier; (ii) band‐gap reduction compared to pure materials and major charge mobility in the interface region; (iii) conduction process improved by intermediary energy levels between the ZnO and BTO materials; (iv) thermodynamic stability of the heterojunction.

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Section: Resultsmentioning

confidence: 99%

Isomorphic substitution and intermediary energy levels: A new application of DFT modelling and semiconductor theory to describe p-n type junctions interface in heterostructures

Lacerda¹,

Lázaro²

2017

Phys. Status Solidi B

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“…The similar trend has been discovered in their elastic properties, where bulk, shear and Young's moduli of isotropic Li x Sn alloys decrease almost linearly with the increase of Li-ion concentration. 7 This is because the Sn-Sn covalent bonds are gradually replaced by the weaker Li-Sn and Li-Li bonds with continuation of lithiation process. 17 The influence of bond change on the alloys is that the average strength of constituent chemical bonds is weakened, resulting in a weakened tendency of their resistant ability to deformation with the increase of Li concentration.…”

Section: Resultsmentioning

confidence: 99%

Mechanical properties of Li–Sn alloys for Li-ion battery anodes: A first-principles perspective

Zhang

Jiang

et al. 2016

AIP Advances

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Fracture and pulverization induced by large stress during charging and discharging may lead to the loss of electrical contact and capacity fading in Sn anode materials. A good understanding of mechanical properties is necessary for their optimal design under different lithiation states. On the basis of first-principles calculations, we investigate the stress-strain relationships of Li–Sn alloys under tension. The results show that the ideal tensile strengths of Li–Sn alloys vary as a function of Li concentration, and with the increase of Li+ concentration, the lowest tensile strength decreases from 4.51 GPa (Sn) to 1.27 GPa (Li7Sn2). This implies that lithiation weakens the fracture resistance of Li–Sn alloys.

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“…Here, t V and t A corresponds to the volume at the previous equilibrium configuration, [45,46]. Anisotropic and lithium concentration dependent mechanical parameters for lithium-cobalt-oxide have been estimated [47].…”

Section: Mechanical Damagementioning

confidence: 99%

An overview of degradation phenomena modeling in lithium-ion battery electrodes

Chen

Barai

Mukherjee

2016

Current Opinion in Chemical Engineering

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The formation of solid electrolyte interphase and diffusion induced microcrack in the lithium-ion battery electrodes are predominant degradation mechanisms, which cause capacity fade and cell impedance rise. Physics-based degradation models reveal new insights and allow fundamental understanding of the transport-chemistry-mechanics interactions. In addition, simulation-based diagnostics (e.g. electrochemical impedance spectroscopy, acoustic emission characteristics) can enable virtual probing and interrogation of electrode degradation behavior. This short perspective highlights the recent progress in physics-based degradation modeling and virtual diagnostics in lithium-ion battery electrodes. A thermal-electrochemical model that gives spatial-dependent growth of solid electrolyte interphase in a Li-ion battery," Journal of Power Sources, 2014, 268, 482-490. Using the thermal-electrochemical model, the authors reported the thermal behavior of the SEI layer. This model successfully captures the high capacity loss in high-temperature operation. In this article, the authors developed a lattice spring based computational model to capture the concentration gradient induced microcrack formation and evolution in graphite active particles under disparate operating and cycling conditions.

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A first principles study of the mechanical properties of Li–Sn alloys

Abstract: Focusing on the failure mechanism of active materials during charging–discharging, the mechanical properties of Li–Sn alloys are studied by density functional theory, including elastic moduli, Poisson's ratio, anisotropy, and brittleness-ductility.

Cited by 46 publications

References 36 publications

Isomorphic substitution and intermediary energy levels: A new application of DFT modelling and semiconductor theory to describe p-n type junctions interface in heterostructures

Isomorphic substitution and intermediary energy levels: A new application of DFT modelling and semiconductor theory to describe p-n type junctions interface in heterostructures

Mechanical properties of Li–Sn alloys for Li-ion battery anodes: A first-principles perspective

An overview of degradation phenomena modeling in lithium-ion battery electrodes

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