The effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications

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dc.authoridOZISIK, HACI -- 0000-0002-4011-1720; SURUCU, Gokhan -- 0000-0002-3910-8575;
dc.contributor.authorBaysal, M. B.
dc.contributor.authorSurucu, G.
dc.contributor.authorDeligöz, Engin
dc.contributor.authorÖzışık, H.
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:29:13Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:29:13Z
dc.date.issued2018
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractDensity functional theory calculations are used herein to explore the effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides. The polycrystalline elastic moduli, Poisson's ratios and Debye temperatures are calculated based on the single-crystal elastic constants and Voigt-Reuss-Hill approximations. It is also found that all these materials are metallic behavior, ductile and anisotropic in nature. The mechanical anisotropy is discussed via several anisotropy indices and three-dimensional (3D) surface constructions. The effect of high temperature on the free energy, entropy, and heat capacity are also studied by using the quasi-harmonic Debye model. LaMgNi4 and its hydrides are found to be energetically, mechanically and dynamically stable. Also, they are thermodynamically stable and the order of phase stability is LaMgNi4H7 > LaMgNi4H4 > LaMgNi4H > LaMgNi4. In addition, the highest gravimetric hydrogen storage capacity is found to be 1.74 wt% for LaMgNi4H7. (C) 2018 Hydrogen Energy Publications LLC. Published by Elsevier Ltd. All rights reserved.
dc.identifier.doi10.1016/j.ijhydene.2018.10.183
dc.identifier.endpage23408en_US
dc.identifier.issn0360-3199
dc.identifier.issn1879-3487
dc.identifier.issue52en_US
dc.identifier.scopusqualityQ1
dc.identifier.startpage23397en_US
dc.identifier.urihttps://doi.org/10.1016/j.ijhydene.2018.10.183
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6143
dc.identifier.volume43en_US
dc.identifier.wosWOS:000454382200031
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherPergamon-Elsevıer Scıence Ltd
dc.relation.ispartofInternational Journal of Hydrogen Energy
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectHydrides
dc.subjectPhonons
dc.subjectMechanical Properties
dc.subjectElastic Properties
dc.subjectHydrogen Storage
dc.titleThe effect of hydrogen on the electronic, mechanical and phonon properties of LaMgNi4 and its hydrides for hydrogen storage applications
dc.typeArticle

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