Constitution, physical properties and thermodynamic modeling of
the Hf-Mn system

J 2024

Constitution, physical properties and thermodynamic modeling of the Hf-Mn system

BROŽ, Pavel, Xinlin YAN, Vitaliy ROMAKA, Olga FABRICHNAYA, Mario J KRIEGEL et. al.

Basic information

Original name

Constitution, physical properties and thermodynamic modeling of the Hf-Mn system

Authors

BROŽ, Pavel (203 Czech Republic, guarantor, belonging to the institution), Xinlin YAN, Vitaliy ROMAKA, Olga FABRICHNAYA, Mario J KRIEGEL, Vilma BURŠÍKOVÁ (203 Czech Republic, belonging to the institution), Jiri BURSIK, Jan VŘEŠŤÁL (203 Czech Republic, belonging to the institution), Gerda ROGL, Herwig MICHOR, Ernst BAUER, Markus EIBERGER, Andriy GRYTSIV, Gerald GIESTER and Peter F ROGL

Edition

Journal of Alloys and Compounds, Lausanne, Elsevier Science, 2024, 0925-8388

Other information

Language

English

Type of outcome

Článek v odborném periodiku

Field of Study

10403 Physical chemistry

Country of publisher

Switzerland

Confidentiality degree

není předmětem státního či obchodního tajemství

References:

URL

Impact factor

Impact factor: 6.200 in 2022

Organization unit

Faculty of Science

DOI

http://dx.doi.org/10.1016/j.jallcom.2023.173060

UT WoS

001142152500001

Keywords in English

Intermetallics; Crystal structure; Laves phase; Phase diagrams; Physical properties; DFT

Abstract

V originále

The Hf-Mn system is of a long-time interest due to the intermetallic Laves phase HfMn2, a hydrogen storage material. Although this system has been experimentally investigated by several authors and critical reviews and thermodynamic modelling have been performed, there is still a lack of reliable information, particularly as the phase "HfMn" (sometimes labelled as "Hf3Mn2" or "Hf2Mn") is suspected to be oxygen stabilized. This work includes a thorough investigation of the Hf-Mn phase equilibria employing diffusion zones, thermal analysis, powder and single crystal X-ray analyses, analytical electron microscopy as well as physical property studies of the Laves phase (magnetic susceptibility, specific heat, electrical resistivity and mechanical properties). The phase near "HfMn" was shown (TEM, WDX electron microprobe data, X-ray single crystal analysis) to be an oxygen stabilized phase with the formula Hf3+xMn3_xO1_y (defect eta-W3Fe3C type). Properties such as magnetic susceptibility/magnetization; 2-300 K, specific heat (2-1100 K), electrical resistivity (2-300 K) classify HfMn2 as a metallic spin-fluctuation system with itinerant paramagnetism, originating from 3d states at Mn-sites and local moment paramagnetism of antisite Mn-atoms at Hf-sites. Mechanical properties (elastic moduli from density functional theory (DFT) and nanoindentation as well as hardness) group the Laves phase among rather hard and brittle intermetallics. DFT modeling revealed that Hf3+xMn3_x is thermodynamically unstable, but significant gains in enthalpy of formation arise from the inclusion of oxygen atoms, stabilizing the eta phase. All phase diagram and DFT data together with the former literature information were used for the thermodynamic CALPHAD-type modelling of the Hf-Mn system.

Links

8J21AT015, research and development project

Name: Intenzivní plastická deformace - cesta k termoelektrickým materiálům s vysokou konverzní účinností

Investor: Ministry of Education, Youth and Sports of the CR, Austria

Citovat

BROŽ, Pavel, Xinlin YAN, Vitaliy ROMAKA, Olga FABRICHNAYA, Mario J KRIEGEL, Vilma BURŠÍKOVÁ, Jiri BURSIK, Jan VŘEŠŤÁL, Gerda ROGL, Herwig MICHOR, Ernst BAUER, Markus EIBERGER, Andriy GRYTSIV, Gerald GIESTER and Peter F ROGL. Constitution, physical properties and thermodynamic modeling of the Hf-Mn system. Journal of Alloys and Compounds. Lausanne: Elsevier Science, 2024, vol. 976, March, p. 173060-173076. ISSN 0925-8388. Available from: https://dx.doi.org/10.1016/j.jallcom.2023.173060.

@article{2371520,
   author = {Brož, Pavel and Yan, Xinlin and Romaka, Vitaliy and Fabrichnaya, Olga and Kriegel, Mario J and Buršíková, Vilma and Bursik, Jiri and Vřešťál, Jan and Rogl, Gerda and Michor, Herwig and Bauer, Ernst and Eiberger, Markus and Grytsiv, Andriy and Giester, Gerald and Rogl, Peter F},
   article_location = {Lausanne},
   article_number = {March},
   doi = {http://dx.doi.org/10.1016/j.jallcom.2023.173060},
   keywords = {Intermetallics; Crystal structure; Laves phase; Phase diagrams; Physical properties; DFT},
   language = {eng},
   issn = {0925-8388},
   journal = {Journal of Alloys and Compounds},
   title = {Constitution, physical properties and thermodynamic modeling of the Hf-Mn system},
   url = {https://www.sciencedirect.com/science/article/pii/S0925838823043633?via%3Dihub},
   volume = {976},
   year = {2024}
}

TY  - JOUR
ID  - 2371520
AU  - Brož, Pavel - Yan, Xinlin - Romaka, Vitaliy - Fabrichnaya, Olga - Kriegel, Mario J - Buršíková, Vilma - Bursik, Jiri - Vřešťál, Jan - Rogl, Gerda - Michor, Herwig - Bauer, Ernst - Eiberger, Markus - Grytsiv, Andriy - Giester, Gerald - Rogl, Peter F
PY  - 2024
TI  - Constitution, physical properties and thermodynamic modeling of the Hf-Mn system
JF  - Journal of Alloys and Compounds
VL  - 976
IS  - March
SP  - 173060
EP  - 173060
PB  - Elsevier Science
SN  - 09258388
KW  - Intermetallics
KW  - Crystal structure
KW  - Laves phase
KW  - Phase diagrams
KW  - Physical properties
KW  - DFT
UR  - https://www.sciencedirect.com/science/article/pii/S0925838823043633?via%3Dihub
N2  - The Hf-Mn system is of a long-time interest due to the intermetallic Laves phase HfMn2, a hydrogen storage material. Although this system has been experimentally investigated by several authors and critical reviews and thermodynamic modelling have been performed, there is still a lack of reliable information, particularly as the phase "HfMn" (sometimes labelled as "Hf3Mn2" or "Hf2Mn") is suspected to be oxygen stabilized. This work includes a thorough investigation of the Hf-Mn phase equilibria employing diffusion zones, thermal analysis, powder and single crystal X-ray analyses, analytical electron microscopy as well as physical property studies of the Laves phase (magnetic susceptibility, specific heat, electrical resistivity and mechanical properties). The phase near "HfMn" was shown (TEM, WDX electron microprobe data, X-ray single crystal analysis) to be an oxygen stabilized phase with the formula Hf3+xMn3_xO1_y (defect eta-W3Fe3C type). Properties such as magnetic susceptibility/magnetization; 2-300 K, specific heat (2-1100 K), electrical resistivity (2-300 K) classify HfMn2 as a metallic spin-fluctuation system with itinerant paramagnetism, originating from 3d states at Mn-sites and local moment paramagnetism of antisite Mn-atoms at Hf-sites. Mechanical properties (elastic moduli from density functional theory (DFT) and nanoindentation as well as hardness) group the Laves phase among rather hard and brittle intermetallics. DFT modeling revealed that Hf3+xMn3_x is thermodynamically unstable, but significant gains in enthalpy of formation arise from the inclusion of oxygen atoms, stabilizing the eta phase. All phase diagram and DFT data together with the former literature information were used for the thermodynamic CALPHAD-type modelling of the Hf-Mn system.
ER  -

BROŽ, Pavel, Xinlin YAN, Vitaliy ROMAKA, Olga FABRICHNAYA, Mario J KRIEGEL, Vilma BURŠÍKOVÁ, Jiri BURSIK, Jan VŘEŠŤÁL, Gerda ROGL, Herwig MICHOR, Ernst BAUER, Markus EIBERGER, Andriy GRYTSIV, Gerald GIESTER and Peter F ROGL. Constitution, physical properties and thermodynamic modeling of the Hf-Mn system. \textit{Journal of Alloys and Compounds}. Lausanne: Elsevier Science, 2024, vol.~976, March, p.~173060-173076. ISSN~0925-8388. Available from: https://dx.doi.org/10.1016/j.jallcom.2023.173060.

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