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Density functional theory predictions of the mechanical properties of crystalline materials

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dc.contributor.author Kiely, Evan
dc.contributor.author Zwane, Reabetswe
dc.contributor.author Fox, Robert
dc.contributor.author Reilly, Anthony M.
dc.contributor.author Guerin, Sarah
dc.date.accessioned 2021-09-23T10:45:34Z
dc.date.available 2021-09-23T10:45:34Z
dc.date.issued 2021
dc.identifier.uri http://hdl.handle.net/10344/10600
dc.description peer-reviewed en_US
dc.description.abstract The mechanical properties of crystalline materials are crucial knowledge for their screening, design, and exploitation. Density functional theory (DFT), remains one of the most effective computational tools for quantitatively predicting and rationalising the mechanical response of these materials. DFT predictions have been shown to quantitatively correlate to a number of experimental techniques, such as nanoindentation, high-pressure X-ray crystallography, impedance spectroscopy, and spectroscopic ellipsometry. Not only can bulk mechanical properties be derived from DFT calculations, this computational methodology allows for a full understanding of the elastic anisotropy in complex crystalline systems. Here we introduce the concepts behind DFT, and highlight a number of case studies and methodologies for predicting the elastic constants of materials that span ice, biomolecular crystals, polymer crystals, and metal–organic frameworks (MOFs). Key parameters that should be considered for theorists are discussed, including exchange– correlation functionals and dispersion corrections. The broad range of software packages and post-analysis tools are also brought to the attention of current and future DFT users. It is envisioned that the accuracy of DFT predictions of elastic constants will continue to improve with advances in high-performance computing power, as well as the incorporation of many-body interactions with quasi-harmonic approximations to overcome the negative effects of calculations carried out at absolute zero. en_US
dc.language.iso eng en_US
dc.publisher Royal Society of Chemistry en_US
dc.relation.ispartofseries CrystEngComm;23, pp.5697–5710
dc.subject Density functional en_US
dc.subject crystalline materials en_US
dc.title Density functional theory predictions of the mechanical properties of crystalline materials en_US
dc.type info:eu-repo/semantics/article en_US
dc.type.supercollection all_ul_research en_US
dc.type.supercollection ul_published_reviewed en_US
dc.identifier.doi 10.1039/d1ce00453k
dc.contributor.sponsor SFI en_US
dc.relation.projectid 12/RC/2275_P2 en_US
dc.rights.accessrights info:eu-repo/semantics/openAccess en_US


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