Experimental and First-principle study of TmNiSb half-Heusler Alloy

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dc.citation.conference7th International youth science forum «Litteris et Artibus»
dc.citation.epage264
dc.citation.journalTitleLitteris et Artibus : матеріали
dc.citation.spage262
dc.contributor.affiliationLviv Polytechnic National University
dc.contributor.affiliationIvan Franko National University of Lviv
dc.contributor.authorRykavets, Zlata
dc.contributor.authorRyzhak, Diana
dc.contributor.authorRomaka, Lyubov
dc.contributor.authorShvachko, Sergiy
dc.contributor.authorRomaka, Vitaliy
dc.coverage.placenameЛьвів
dc.coverage.placenameLviv
dc.coverage.temporal23–25 листопада 2017 року
dc.coverage.temporal23–25 November, 2017
dc.date.accessioned2018-04-12T13:05:14Z
dc.date.available2018-04-12T13:05:14Z
dc.date.created2017-12-23
dc.date.issued2017-12-23
dc.description.abstractThe studied TmNiSb alloy crystallizes in the MgAgAs structure type (half-Heusler phases) and according to the results of DFT+U calculations revealed the presence of bandgap (Eg = 359 meV). Spin magnetic moment of Tm atoms equals 2.16 μB confirming its Tm3+ state. Calculated elastic properties as well as Vickers hardness of TmNiSb alloy was defined semi-empirically and equals 15.98 GPa. Experimentally determined microhardness is within the range of 2.90 – 4.06 GPa with the exception of TmNiSb phase.
dc.format.extent262-264
dc.format.pages3
dc.identifier.citationExperimental and First-principle study of TmNiSb half-Heusler Alloy / Zlata Rykavets, Diana Ryzhak, Lyubov Romaka, Sergiy Shvachko, Vitaliy Romaka // Litteris et Artibus : proceedings, 23–25 November, 2017. — Lviv : Lviv Polytechnic Publishing House, 2017. — P. 262–264. — (6th International academic conference «Mechanical engineering, materials science, transport 2017» (MEMST-2017)).
dc.identifier.citationenExperimental and First-principle study of TmNiSb half-Heusler Alloy / Zlata Rykavets, Diana Ryzhak, Lyubov Romaka, Sergiy Shvachko, Vitaliy Romaka // Litteris et Artibus : proceedings, 23–25 November, 2017. — Lviv : Lviv Polytechnic Publishing House, 2017. — P. 262–264. — (6th International academic conference «Mechanical engineering, materials science, transport 2017» (MEMST-2017)).
dc.identifier.isbn978-966-941-108-2
dc.identifier.urihttps://ena.lpnu.ua/handle/ntb/40377
dc.language.isoen
dc.publisherВидавництво Львівської політехніки
dc.publisherLviv Polytechnic Publishing House
dc.relation.ispartofLitteris et Artibus : матеріали, 2017
dc.relation.ispartofLitteris et Artibus : proceedings, 2017
dc.relation.references[1] Pecharskyj V., Pankevich Y., Bodak O. Crystal structures of the compounds RNiSb with various rare earth elements // Sov. Phys. Crystallogr. (Engl. Transl.), Vol. 28 (1983) P.97-98
dc.relation.references[2] Hartjes K., Jeitschko W. Crystal structures and magnetic properties of the lanthanoid nickel antimonides LnNiSb Ln = LaNd, Sm, Gd, Tm, Lu. // J. Alloys Compd., Vol. 226 (1995) P. 81-86.
dc.relation.references[3] All–electron full–potential linearised augmented– plane wave (FP–LAPW) code – http://elk.sourceforge.net.
dc.relation.references[4] Golesorkhtabar R., Pavone P., Spitaler J., Puschnig P., Draxl C. ElaStic: A tool for calculating secondorder elastic constants from first principles // Comp. Phys. Commun., Vol. 184 (2013) P.1861
dc.relation.references[5] Momma K., Izumi F. VESTA: a three–dimensional visualization system for electronic and structural analysis – J. Appl. Crystallogr., Vol.41 (2008) P. 653 – 658
dc.relation.references[6] Gulans A., Kontur S., Meisenbichler C., Nabok D., Pavone P., Rigamonti S., Sagmeister S., Werner U., Draxl C. E1983 Pecharskyj – a full-potential allelectron package implementing density-functional theory and many-body perturbation theory // J. Phys.: Condens. Matter., Vol. 26 (2014)— № 363202
dc.relation.references[7] Rogl G., Sauerschnig P., Rykavets Z., Romaka V.V., Heinrich P., Hinterleitner B., Grytsiv A., Bauer E., Rogl P. (V,Nb)-doped half Heusler alloys based on {Ti,Zr,Hf}NiSn with high ZT // Acta Materialia, Vol.131 (2017) P.336-348
dc.relation.references[8] Pugh S. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals // Philos. Mag. A, Vol.45 (1954) P.823.
dc.relation.referencesen[1] Pecharskyj V., Pankevich Y., Bodak O. Crystal structures of the compounds RNiSb with various rare earth elements, Sov. Phys. Crystallogr. (Engl. Transl.), Vol. 28 (1983) P.97-98
dc.relation.referencesen[2] Hartjes K., Jeitschko W. Crystal structures and magnetic properties of the lanthanoid nickel antimonides LnNiSb Ln = LaNd, Sm, Gd, Tm, Lu., J. Alloys Compd., Vol. 226 (1995) P. 81-86.
dc.relation.referencesen[3] All–electron full–potential linearised augmented– plane wave (FP–LAPW) code – http://elk.sourceforge.net.
dc.relation.referencesen[4] Golesorkhtabar R., Pavone P., Spitaler J., Puschnig P., Draxl C. ElaStic: A tool for calculating secondorder elastic constants from first principles, Comp. Phys. Commun., Vol. 184 (2013) P.1861
dc.relation.referencesen[5] Momma K., Izumi F. VESTA: a three–dimensional visualization system for electronic and structural analysis – J. Appl. Crystallogr., Vol.41 (2008) P. 653 – 658
dc.relation.referencesen[6] Gulans A., Kontur S., Meisenbichler C., Nabok D., Pavone P., Rigamonti S., Sagmeister S., Werner U., Draxl C. E1983 Pecharskyj – a full-potential allelectron package implementing density-functional theory and many-body perturbation theory, J. Phys., Condens. Matter., Vol. 26 (2014)- No 363202
dc.relation.referencesen[7] Rogl G., Sauerschnig P., Rykavets Z., Romaka V.V., Heinrich P., Hinterleitner B., Grytsiv A., Bauer E., Rogl P. (V,Nb)-doped half Heusler alloys based on {Ti,Zr,Hf}NiSn with high ZT, Acta Materialia, Vol.131 (2017) P.336-348
dc.relation.referencesen[8] Pugh S. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. A, Vol.45 (1954) P.823.
dc.relation.urihttp://elk.sourceforge.net
dc.rights.holder© Національний університет “Львівська політехніка”, 2017
dc.subjectthermoelectric material
dc.subjectDFT+U modeling
dc.subjecthalf- Heusler phases
dc.subjectspin magnetic moment
dc.subjectmechanical properties
dc.titleExperimental and First-principle study of TmNiSb half-Heusler Alloy
dc.typeConference Abstract

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