First-principles study on the MAX phases Tin+1GaNn (n=1,2, and 3)

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dc.authoridkorozlu, nurettin -- 0000-0002-0899-0227; SURUCU, Gokhan -- 0000-0002-3910-8575
dc.contributor.authorSürücü, Gökhan
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorDeligöz, Engin
dc.contributor.authorKorozlu, Nurettin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:28:18Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:28:18Z
dc.date.issued2016
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractWe have performed first-principles density functional theory calculations within generalized-gradient approximation to obtain the structural, mechanical, electronic, and dynamic properties of Tin+1GaNn compounds. In order to examine the stability of these compounds, formation enthalpies, single-crystal elastic constants, and phonon dispersion curves were calculated. We show that all compounds are stable, while alpha-Ti4GaN3 is the most stable. The density of states calculations also demonstrate that all of the compounds are metallic. Additionally, bonding nature and related characteristics such as Mulliken atomic charges and bond overlap populations were investigated. Furthermore, thermodynamic properties were calculated by means of phonon dispersion curves. The results are compared in this work with available experimental values and theoretical calculations.
dc.description.sponsorshipState Planning Organization of Turkey [2011K120290]
dc.description.sponsorshipThis work was partly supported by the State Planning Organization of Turkey under Grant No. 2011K120290. Some of the calculations were performed in the high performance computing center (HPCC) at Gazi University.
dc.identifier.doi10.1007/s11664-016-4607-1
dc.identifier.endpage4264en_US
dc.identifier.issn0361-5235
dc.identifier.issn1543-186X
dc.identifier.issue8en_US
dc.identifier.scopusqualityQ2
dc.identifier.startpage4256en_US
dc.identifier.urihttps://doi.org/10.1007/s11664-016-4607-1
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6017
dc.identifier.volume45en_US
dc.identifier.wosWOS:000378873900059
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherSpringer
dc.relation.ispartofJournal of Electronic Materials
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/embargoedAccess
dc.subjectMAX Phases
dc.subjectElectronic Properties
dc.subjectPhonons
dc.subjectMechanical Properties
dc.subjectFirst-Principles
dc.titleFirst-principles study on the MAX phases Tin+1GaNn (n=1,2, and 3)
dc.typeArticle

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