Experimental and First-principle study of TmNiSb half-Heusler Alloy
Електронний науковий архів Науково-технічної бібліотеки Національного університету "Львівська політехніка"
Переглянути архів Інформація| Поле | Співвідношення | |
| Title |
Experimental and First-principle study of TmNiSb half-Heusler Alloy
|
|
| Creator |
Rykavets, Zlata
Ryzhak, Diana Romaka, Lyubov Shvachko, Sergiy Romaka, Vitaliy |
|
| Contributor |
Lviv Polytechnic National University
Ivan Franko National University of Lviv |
|
| Subject |
thermoelectric material
DFT+U modeling half- Heusler phases spin magnetic moment mechanical properties |
|
| Description |
The 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. |
|
| Date |
2018-04-12T13:05:14Z
2018-04-12T13:05:14Z 2017-12-23 2017-12-23 |
|
| Type |
Conference Abstract
|
|
| Identifier |
Experimental 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)).
978-966-941-108-2 http://ena.lp.edu.ua:8080/handle/ntb/40377 Experimental 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)). |
|
| Language |
en
|
|
| Relation |
Litteris et Artibus : матеріали, 2017
Litteris et Artibus : proceedings, 2017 http://elk.sourceforge.net [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 [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. [3] All–electron full–potential linearised augmented– plane wave (FP–LAPW) code – http://elk.sourceforge.net. [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 [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 [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 [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 [8] Pugh S. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals // Philos. Mag. A, Vol.45 (1954) P.823. [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 [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. [3] All–electron full–potential linearised augmented– plane wave (FP–LAPW) code – http://elk.sourceforge.net. [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 [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 [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 [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 [8] Pugh S. Relations between the elastic moduli and the plastic properties of polycrystalline pure metals, Philos. Mag. A, Vol.45 (1954) P.823. |
|
| Rights |
© Національний університет “Львівська політехніка”, 2017
|
|
| Format |
262-264
3 application/pdf image/png |
|
| Coverage |
23–25 листопада 2017 року
23–25 November, 2017 Львів Lviv |
|
| Publisher |
Видавництво Львівської політехніки
Lviv Polytechnic Publishing House |
|