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Thermodynamic and physical properties of Zr3Fe and ZrFe2 intermetallic compounds
Natl Univ Sci and Technol MISIS, Russia.
Freiberg Univ Min and Technol, Germany; Russian Acad Sci, Russia.
Natl Univ Sci and Technol MISIS, Russia.
Freiberg Univ Min and Technol, Germany.
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2019 (English)In: Intermetallics (Barking), ISSN 0966-9795, E-ISSN 1879-0216, Vol. 109, p. 189-196Article in journal (Refereed) Published
Abstract [en]

Experimental differential scanning calorimetry measurements and ab-initio simulations were carried out to define the heat capacities of Zr3Fe and C15-ZrFe2 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.

Place, publisher, year, edition, pages
ELSEVIER SCI LTD , 2019. Vol. 109, p. 189-196
National Category
Condensed Matter Physics
Identifiers
URN: urn:nbn:se:liu:diva-157517DOI: 10.1016/j.intermet.2019.01.018ISI: 000466821500025OAI: oai:DiVA.org:liu-157517DiVA, id: diva2:1328791
Note

Funding Agencies|Ministry of Science and High Education of the Russian Federation [K2-2019-001, 211]; Strategic Research Areas the Swedish e-Science Research Centre (SeRC); Advanced Functional Materials at Linkoping University (Faculty Grant SFOMatLiU) [2009 00971]; German Research Foundation [SFB 799]; Russian Foundation for Basic Research [19-03-00530_a]

Available from: 2019-06-23 Created: 2019-06-23 Last updated: 2019-10-16

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The full text will be freely available from 2021-04-03 08:54
Available from 2021-04-03 08:54

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Abrikosov, Igor
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