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Simulating mechanical deformation in nanomaterials with application for energy storage in nanoporous architectures

Sayle, T.X.T., Ngoepe, P.E., Sayle, D.C. (2009) Simulating mechanical deformation in nanomaterials with application for energy storage in nanoporous architectures. ACS Nano, 3 (10). pp. 3308-3314. ISSN 19360851 (ISSN). (doi:10.1021/nn9009592) (The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided) (KAR id:46787)

The full text of this publication is not currently available from this repository. You may be able to access a copy if URLs are provided.
Official URL:
http://www.scopus.com/inward/record.url?eid=2-s2.0...

Abstract

Central to porous nanomaterials, with applications spanning catalysts to fuel cells is their (perceived) "fragile" structure, which must remain structurally intact during application lifespan. Here, we use atomistic simulation to explore the mechanical strength of a porous nanomaterial as a first step to characterizing the structural durability of nanoporous materials. In particular, we simulate the mechanical deformation of mesoporous Li-MnO 2 under stress using molecular dynamics simulation. Specifically, such rechargeable Li-ion battery materials suffer volume changes during charge/discharge cycles as Li ions are repeatedly inserted and extracted from the host β-MnO2 causing failure as a result of localized stress. However, mesoporous β-MnO2 does not suffer structural collapse during cycling. To explain this behavior, we generate a full atomistic model of mesoporous β-MnO2 and simulate localized stress associated with charge/discharge cycles. We calculate that mesoporous β-MnO2 undergoes a volume expansion of about 16% when Li is fully intercalated, which can only be sustained without structural collapse, if the nanoarchitecture is symmetrically porous, enabling elastic deformation during intercalation. Conversely, we predict that unsymmetric materials, such as nanoparticulate β-MnO2, deform plastically, resulting in structural collapse of (Li) storage sites and blocked transport pathways; animations revealing elastic and plastic deformation mechanisms under mechanical load and crystallization of mesoporous Li-MnO2 are presented at the atomistic level. © 2009 American Chemical Society.

Item Type: Article
DOI/Identification number: 10.1021/nn9009592
Additional information: Unmapped bibliographic data: LA - English [Field not mapped to EPrints] J2 - ACS Nano [Field not mapped to EPrints] AD - DASSR, Cranfield University, Defence Academy of the United Kingdom, Shrivenham SN6 8LA, United Kingdom [Field not mapped to EPrints] AD - Materials Modeling Centre, School of Physical and Mineral Sciences, University of Limpopo, Private Bag x1106, Sovenga 0727, South Africa [Field not mapped to EPrints] DB - Scopus [Field not mapped to EPrints]
Uncontrolled keywords: Crystallization, Li-ion battery, Manganese oxide, Mechanism, Mesoporous, Nanomechanics, Rechargeable, Atomistic levels, Atomistic models, Atomistic simulations, Charge/discharge cycle, Elastic and plastic deformation, Li-ion batteries, Li-ion battery, Life span, Localized stress, Manganese oxide, Mechanical deformation, Mechanical loads, Mechanical strength, Mesoporous, Molecular dynamics simulations, Nano particulates, Nano-architecture, Nano-materials, Nano-porous, Nanomaterial, Nanoporous Materials, Rechargeable, Storage sites, Structural collapse, Structural durability, Transport pathways, Volume change, Volume expansion, Crystallization, Deformation, Fuel cells, Ions, Lithium batteries, Manganese, Mechanisms, Molecular dynamics, Nanomechanics, Nanostructured materials, Oxides, Simulators, Manganese compounds
Subjects: Q Science
Divisions: Divisions > Division of Natural Sciences > Physics and Astronomy
Depositing User: Dean Sayle
Date Deposited: 06 Mar 2015 16:34 UTC
Last Modified: 16 Nov 2021 10:18 UTC
Resource URI: https://kar.kent.ac.uk/id/eprint/46787 (The current URI for this page, for reference purposes)

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