On the Constitution and Thermodynamic Modeling of the Phase Diagrams Nb-Mn and Ta-Mn
The result's identifiers
Result code in IS VaVaI
<a href="https://www.isvavai.cz/riv?ss=detail&h=RIV%2F00216224%3A14310%2F21%3A00118842" target="_blank" >RIV/00216224:14310/21:00118842 - isvavai.cz</a>
Alternative codes found
RIV/61989100:27360/21:10249509
Result on the web
<a href="https://doi.org/10.1016/j.jallcom.2021.158715" target="_blank" >https://doi.org/10.1016/j.jallcom.2021.158715</a>
DOI - Digital Object Identifier
<a href="http://dx.doi.org/10.1016/j.jallcom.2021.158715" target="_blank" >10.1016/j.jallcom.2021.158715</a>
Alternative languages
Result language
angličtina
Original language name
On the Constitution and Thermodynamic Modeling of the Phase Diagrams Nb-Mn and Ta-Mn
Original language description
The constitution of the two phase diagrams Nb-Mn and Ta-Mn has been determined from light optical and transmission and scanning electron microscopy (LOM, TEM and SEM) with energy dispersive (EDX) as well as wavelength dispersive (WDX) X-ray spectroscopy, X-ray powder (XPD) and single crystal diffraction (XSCD), differential thermal analysis (DTA) and/or differential scanning calorimetry (DSC). The Laves phases NbMn2 and TaMn2 are the only binary compounds in these systems. High-temperature differential thermal analyses revealed congruent melting for NbMn2 with T,(NbMn2) = 1515 +/- 15 degrees C, whereas TaMn2 melts incongruently with T-m(TaMn2)= 1797 +/- 40 degrees C close to a depleted peritectic reaction. Both Laves phases engage in eutectic reactions l <-> (Mn) + Nb(Ta)Mn-2 (T-eut = 1220 +/- 10 degrees C at 4.9 at% Nb and T-eut = 1234 +/- 10 degrees C at 0.7 at% Ta, respectively). NbMn2 also forms a eutectic with (Nb): l <-> (Nb) + NbMn2 at T-eut = 1493 +/- 15 degrees C and 53.2 at% Nb. Mn shows remarkably large maximum solid solubilities of 19.4 at% Mn in (Nb) as well as of 21.3 at% Mn in (Ta). Detailed atom site distribution has been established for the Laves phases by means of temperature dependent X-ray single crystal data (both C14 - MgZn2-type). Combined data from XPD, EDX/WDX and SEM microstructure indicate that for both Laves phases extended homogeneity regions exist: Nb1+xMn2+x (62.5-73.0 at% Mn at 950 degrees C: -0.19 <= x <= 1.125) and Ta1+xMn2-x (59.5-68.5 at % Mn: -0.055 <= x <= 1.215). Density functional theory (DFT) calculations favor Nb(Ta)/Mn antisite occupation rather than defects. The phases, "NbMn" and "TaMn", adopted earlier in the literature as binary system inherent compounds, were shown (TEM, WDX electron microprobe data and X-ray Rietveld refinements) to be oxygen stabilized phases of the Ti4Ni2O type (so-called eta(eta)-phases) with modified Nb(Ta)/Mn site substitution to comply with the formula Nb(Ta)(3-x)Mn3+xO1-y (defect eta-W3Fe3C-type). From magnetic susceptibility and magnetization measurements, both oxide stabilized eta phases eta-Nb3Mn3O1-y and eta-Ta3Mn3O1-y were found to order ferromagnetically below T-c similar to 77 K, but the Laves phases NbMn2, TaMn2 reveal weakly temperature dependent paramagnetism. No trace of the rhombohedral kyphase (W6Fe7-type) has been encountered in our investigation of the two binary phase diagrams. Thermodynamic and transport properties (specific heat, electrical resistivity and magnetic susceptibility/magnetization) classify the Laves phases with metallic behavior whilst mechanical properties (elastic moduli from DFT and nanoindentation as well as hardness and thermal expansion) group both Laves phases among rather hard and brittle intermetallics. Based on (i) the experimentally derived constitution of the Nb-Mn and Ta-Mn systems, and (ii) on new own DFT data of the energy of formation of the Laves phases, a CALPHAD (CALculation of PHAse Diagrams) calculation of both systems was made providing a complete set of optimized thermodynamic data. Furthermore, the DFT calculations provided information on the instability of the eta-Ta3Mn3 structure and the atom-site specific stabilization effect of oxygen.
Czech name
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Czech description
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Classification
Type
J<sub>imp</sub> - Article in a specialist periodical, which is included in the Web of Science database
CEP classification
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OECD FORD branch
10403 - Physical chemistry
Result continuities
Project
Result was created during the realization of more than one project. More information in the Projects tab.
Continuities
P - Projekt vyzkumu a vyvoje financovany z verejnych zdroju (s odkazem do CEP)<br>I - Institucionalni podpora na dlouhodoby koncepcni rozvoj vyzkumne organizace
Others
Publication year
2021
Confidentiality
S - Úplné a pravdivé údaje o projektu nepodléhají ochraně podle zvláštních právních předpisů
Data specific for result type
Name of the periodical
Journal of Alloys and Compounds
ISSN
0925-8388
e-ISSN
1873-4669
Volume of the periodical
865
Issue of the periodical within the volume
June
Country of publishing house
CH - SWITZERLAND
Number of pages
19
Pages from-to
„158715“
UT code for WoS article
000626334500027
EID of the result in the Scopus database
2-s2.0-85101302402