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

Research output: Contribution to journal › Article › Research › peer review

Authors

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

Research Organisations

External Research Organisations

  • National University of Science and Technology MISIS
  • TU Bergakademie Freiberg - University of Resources
  • Russian Academy of Sciences (RAS)
  • National Research Nuclear University (MEPhI)
  • Linkoping University
View graph of relations

Details

Original languageEnglish
Pages (from-to)189-196
Number of pages8
JournalINTERMETALLICS
Volume109
Early online date3 Apr 2019
Publication statusPublished - Jun 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 subject areas

Cite this

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, Vol. 109, 06.2019, p. 189-196.

Research output: Contribution to journal › Article › Research › 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, vol. 109, pp. 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 ; Vol. 109. pp. 189-196.
Download
@article{deaab875313d4a0a98a227881a60a83a,
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. ",
author = "Mukhamedov, {B. O.} and I. Saenko and Ponomareva, {A. V.} and Kriegel, {M. J.} and Aleksandr Chugreev and A. Udovsky and O. Fabrichnaya and Abrikosov, {I. A.}",
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.",
year = "2019",
month = jun,
doi = "10.1016/j.intermet.2019.01.018",
language = "English",
volume = "109",
pages = "189--196",
journal = "INTERMETALLICS",
issn = "0966-9795",
publisher = "Elsevier Ltd.",

}

Download

TY - JOUR

T1 - Thermodynamic and physical properties of Zr 3 Fe and ZrFe 2 intermetallic compounds

AU - Mukhamedov, B. O.

AU - Saenko, I.

AU - Ponomareva, A. V.

AU - Kriegel, M. J.

AU - Chugreev, Aleksandr

AU - Udovsky, A.

AU - Fabrichnaya, O.

AU - Abrikosov, I. A.

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.

PY - 2019/6

Y1 - 2019/6

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85063732149&partnerID=8YFLogxK

U2 - 10.1016/j.intermet.2019.01.018

DO - 10.1016/j.intermet.2019.01.018

M3 - Article

AN - SCOPUS:85063732149

VL - 109

SP - 189

EP - 196

JO - INTERMETALLICS

JF - INTERMETALLICS

SN - 0966-9795

ER -