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Journal of Materials Science

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29-04-2024 | Computation & theory

Effect of Ti, Ta, Nb on structural transformation of Ni₃Al in terms of stacking faults

Authors: Chao Lu, Xiaohua Min, Weiqiang Wang, Tieshan Cao

Published in: Journal of Materials Science | Issue 18/2024

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Abstract

This study explored the structural stability, elastic properties, structural transformation, and critical concentration of Ni₃Al and Ni₃M (M = Ti, Ta, Nb) using L1₂, D0₂₄, and DO₂₂ structures, along with three-dimensional supercells featuring stacking faults along \([10\overline{1}]\), \([01\overline{1}]\), [111] directions. First-principles calculations revealed that the most stable structures for Ni₃Al, Ni₃Ti, Ni₃Ta, and Ni₃Nb are L1₂, D0₂₄, DO₂₂, and DO₂₂, respectively. Notably, the bulk modulus, Young′s modulus, shear modulus, and isotropy of Ni₃Ti, Ni₃Ta, and Ni₃Nb surpassed those of Ni₃Al, with increased ductility, except for Ni₃Ti. By substituting Al atoms with 0–8 Ti, Ta, and Nb atoms in a 32-atom Ni₃Al structure, the critical concentration for the transformation from L1₂ to D0₂₄ or DO₂₂ ranged between 18.75 at. % and 21.88 at. %, and between 15.63 at. % and 18.75 at. %, respectively. This critical concentration was influenced by the dynamic interplay among Ti, Ta, Nb, and Al atoms interacting with Ni atoms. The structural transformation from L1₂ to D0₂₄ or DO₂₂ can be attributed to the reduction in the superlattice extrinsic stacking fault energies or the anti-phase boundary energies, respectively, a consequence of the redistribution of charge density between Ti, Ta, Nb atoms and Ni atoms.

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Title: Effect of Ti, Ta, Nb on structural transformation of Ni3Al in terms of stacking faults
Authors: Chao Lu
Xiaohua Min
Weiqiang Wang
Tieshan Cao
Publication date: 29-04-2024
Publisher: Springer US
Published in: Journal of Materials Science / Issue 18/2024
Print ISSN: 0022-2461
Electronic ISSN: 1573-4803
DOI: https://doi.org/10.1007/s10853-024-09618-0

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