| KOUTNÁ, Nikola, P. ERDELY, S. ZOHRER, R. FRANZ, Y. DU, S.H. LIU, P.H. MAYRHOFER a David HOLEC. Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation. Materials. Basel: MDPI AG, 2019, roč. 12, č. 7, s. 1-11. ISSN 1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma12071104. |
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@article{1615977,
author = {Koutná, Nikola and Erdely, P. and Zohrer, S. and Franz, R. and Du, Y. and Liu, S.H. and Mayrhofer, P.H. and Holec, David},
article_location = {Basel},
article_number = {7},
doi = {http://dx.doi.org/10.3390/ma12071104},
keywords = {ab initio; CALPHAD; phase stability; phonons; point defects; AlNb3},
language = {eng},
issn = {1996-1944},
journal = {Materials},
title = {Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation},
url = {http://dx.doi.org/10.3390/ma12071104},
volume = {12},
year = {2019}
}
TY - JOUR
ID - 1615977
AU - Koutná, Nikola - Erdely, P. - Zohrer, S. - Franz, R. - Du, Y. - Liu, S.H. - Mayrhofer, P.H. - Holec, David
PY - 2019
TI - Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation
JF - Materials
VL - 12
IS - 7
SP - 1-11
EP - 1-11
PB - MDPI AG
SN - 19961944
KW - ab initio
KW - CALPHAD
KW - phase stability
KW - phonons
KW - point defects
KW - AlNb3
UR - http://dx.doi.org/10.3390/ma12071104
L2 - http://dx.doi.org/10.3390/ma12071104
N2 - First-principles evolutionary algorithms are employed to shed light on the phase stability of Al-Nb intermetallics. While the tetragonal Al3Nb and AlNb2 structures are correctly identified as stable, the experimentally reported Laves phase of AlNb3 yields soft phonon modes implying its dynamical instability at 0 K. The soft phonon modes do not disappear even upon elevating the temperature in the simulation up to 1500 K. X-Ray diffraction patterns recorded for our powder-metallurgically produced arc cathodes, however, clearly show that the AlNb3 phase exists. We propose that AlNb3 is dynamically stabilised by ordered antisite defects at the Al sublattice, leading also to a shift of the Nb content from 75 to approximate to 81 at.%. Unlike the defect-free AlNb3, the antisite-stabilised variant hence falls into the compositional range consistent with our CALPHAD-based phase diagram as well as with the previous reports.
ER -
KOUTNÁ, Nikola, P. ERDELY, S. ZOHRER, R. FRANZ, Y. DU, S.H. LIU, P.H. MAYRHOFER a David HOLEC. Experimental Chemistry and Structural Stability of AlNb3 Enabled by Antisite Defects Formation. \textit{Materials}. Basel: MDPI AG, 2019, roč.~12, č.~7, s.~1-11. ISSN~1996-1944. Dostupné z: https://dx.doi.org/10.3390/ma12071104.
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