Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Autoren

  • B. O. Mukhamedov
  • I. Saenko
  • A. V. Ponomareva
  • M. J. Kriegel
  • Aleksandr Chugreev
  • A. Udovsky
  • O. Fabrichnaya
  • I. A. Abrikosov

Organisationseinheiten

Externe Organisationen

  • National University of Science and Technology MISIS
  • Technische Universität Bergakademie Freiberg
  • Russian Academy of Sciences (RAS)
  • National Research Nuclear University (MEPhI)
  • Linkoping University
Forschungs-netzwerk anzeigen

Details

OriginalspracheEnglisch
Seiten (von - bis)189-196
Seitenumfang8
FachzeitschriftINTERMETALLICS
Jahrgang109
Frühes Online-Datum3 Apr. 2019
PublikationsstatusVeröffentlicht - Juni 2019

Abstract

Experimental differential scanning calorimetry measurements and ab-initio simulations were carried out to define the heat capacities of Zr 3 Fe and C15-ZrFe 2 compounds from 0 K up to their maximum stability temperatures. Experimental measurements of heat capacity of each compound were performed for the first time in wide range of temperatures. Density functional theory and quasi-harmonic approximation (QHA) were employed to calculate the free energy of the studied systems as a function of volume and temperature. A good agreement was observed between theoretical and experimental heat capacities within validity range of the QHA. This makes it possible to combine theoretical and experimental data to determine the standard entropies of intermetallic compounds.

ASJC Scopus Sachgebiete

Zitieren

Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds. / Mukhamedov, B. O.; Saenko, I.; Ponomareva, A. V. et al.
in: INTERMETALLICS, Jahrgang 109, 06.2019, S. 189-196.

Publikation: Beitrag in Fachzeitschrift › Artikel › Forschung › Peer-Review

Mukhamedov, BO, Saenko, I, Ponomareva, AV, Kriegel, MJ, Chugreev, A, Udovsky, A, Fabrichnaya, O & Abrikosov, IA 2019, 'Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds', INTERMETALLICS, Jg. 109, S. 189-196. https://doi.org/10.1016/j.intermet.2019.01.018
Mukhamedov, B. O., Saenko, I., Ponomareva, A. V., Kriegel, M. J., Chugreev, A., Udovsky, A., Fabrichnaya, O., & Abrikosov, I. A. (2019). Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds. INTERMETALLICS, 109, 189-196. https://doi.org/10.1016/j.intermet.2019.01.018
Mukhamedov BO, Saenko I, Ponomareva AV, Kriegel MJ, Chugreev A, Udovsky A et al. Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds. INTERMETALLICS. 2019 Jun;109:189-196. Epub 2019 Apr 3. doi: 10.1016/j.intermet.2019.01.018
Mukhamedov, B. O. ; Saenko, I. ; Ponomareva, A. V. et al. / Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds. in: INTERMETALLICS. 2019 ; Jahrgang 109. S. 189-196.
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title = "Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds",
abstract = " Experimental differential scanning calorimetry measurements and ab-initio simulations were carried out to define the heat capacities of Zr 3 Fe and C15-ZrFe 2 compounds from 0 K up to their maximum stability temperatures. Experimental measurements of heat capacity of each compound were performed for the first time in wide range of temperatures. Density functional theory and quasi-harmonic approximation (QHA) were employed to calculate the free energy of the studied systems as a function of volume and temperature. A good agreement was observed between theoretical and experimental heat capacities within validity range of the QHA. This makes it possible to combine theoretical and experimental data to determine the standard entropies of intermetallic compounds. ",
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note = "Funding Information: Theoretical calculations were supported by the Ministry of Science and High Education of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2-2019-001) implemented by a governmental decree dated 16 March 2013, No 211. We acknowledge support from the Strategic Research Areas the Swedish e-Science Research Centre (SeRC) and Advanced Functional Materials at Link{\"o}ping University (Faculty Grant SFOMatLiU No. 2009 00971). The authors thank the German Research Foundation for funding the sub-project C2 within the Collaborative Research Center SFB 799 Trip-Matrix Composites. A. Udovsky gratefully acknowledges Russian Foundation for Basic Research (No. 19-03-00530_a) for support in experimental measurements. In addition, we thank G. Savinykh. and Dr. C. Schimpf (TU-Freiberg) for technical contribution.",
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AU - Saenko, I.

AU - Ponomareva, A. V.

AU - Kriegel, M. J.

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AU - Fabrichnaya, O.

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N1 - Funding Information: Theoretical calculations were supported by the Ministry of Science and High Education of the Russian Federation in the framework of Increase Competitiveness Program of NUST “MISIS” (No. K2-2019-001) implemented by a governmental decree dated 16 March 2013, No 211. We acknowledge support from the Strategic Research Areas the Swedish e-Science Research Centre (SeRC) and Advanced Functional Materials at Linköping University (Faculty Grant SFOMatLiU No. 2009 00971). The authors thank the German Research Foundation for funding the sub-project C2 within the Collaborative Research Center SFB 799 Trip-Matrix Composites. A. Udovsky gratefully acknowledges Russian Foundation for Basic Research (No. 19-03-00530_a) for support in experimental measurements. In addition, we thank G. Savinykh. and Dr. C. Schimpf (TU-Freiberg) for technical contribution.

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