First principles prediction of structural stability, elastic, lattice dynamical and thermal properties of osmium carbides

Basit Öğe Kaydı
dc.authoridColakoglu, Kemal -- 0000-0003-4108-2404; Bogaz Ozisik, Havva -- 0000-0002-8886-9151
dc.contributor.authorDeligöz, Engin
dc.contributor.authorBoğaz Özışık, Havva
dc.contributor.authorÇolakoğlu, Kemal
dc.contributor.authorÖztekin Çiftçi, Yasemin
dc.date.accessioned13.07.201910:50:10
dc.date.accessioned2019-07-29T19:30:29Z
dc.date.available13.07.201910:50:10
dc.date.available2019-07-29T19:30:29Z
dc.date.issued2014
dc.departmentSabire Yazıcı Fen Edebiyat Fakültesi
dc.description.abstractFirst principles calculations are performed to investigate the structural stability, elastic, lattice dynamical and thermal properties of osmium carbides with various crystal structures. Our calculation indicates that the I4Te type structure is energetically the most favourable for Os4C. Based on stress-strain relationships, elastic constants are obtained, and the relevant mechanical properties are also discussed. The phonon dispersion relation and the dynamical stability are also predicted. We have found that the predicted structures are mechanically stable as well as dynamically stable except for cubic-Os4C. Through the quasi-harmonic Debye model, the temperature and pressure effects on the bulk modulus, thermal expansion coefficient, heat capacity, Gruneisen parameter and Debye temperature are presented.
dc.identifier.doi10.1179/1743284713Y.0000000420
dc.identifier.endpage849en_US
dc.identifier.issn0267-0836
dc.identifier.issn1743-2847
dc.identifier.issue7en_US
dc.identifier.scopusqualityQ3
dc.identifier.startpage842en_US
dc.identifier.urihttps://doi.org/10.1179/1743284713Y.0000000420
dc.identifier.urihttps://hdl.handle.net/20.500.12451/6280
dc.identifier.volume30en_US
dc.identifier.wosWOS:000336737500015
dc.identifier.wosqualityN/A
dc.indekslendigikaynakWeb of Science
dc.indekslendigikaynakScopus
dc.language.isoen
dc.publisherManey Publishing
dc.relation.ispartofMaterials Science And Technology
dc.relation.publicationcategoryMakale - Uluslararası Hakemli Dergi - Kurum Öğretim Elemanı
dc.rightsinfo:eu-repo/semantics/closedAccess
dc.subjectAb Initio Calculations
dc.subjectElastic Properties
dc.subjectThermodynamical Properties
dc.subjectCarbides
dc.titleFirst principles prediction of structural stability, elastic, lattice dynamical and thermal properties of osmium carbides
dc.typeArticle

Dosyalar

Orijinal paket
Listeleniyor 1 - 1 / 1
[ X ]
İsim:
deligoz-engin-2014.pdf
Boyut:
1.04 MB
Biçim:
Adobe Portable Document Format
Açıklama:
Tam Metin / Full Text
İndir

Koleksiyon

Makale Koleksiyonu
Scopus İndeksli Yayınlar Koleksiyonu
WoS İndeksli Yayınlar Koleksiyonu