Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D03 Fe3Al

Sara Chentouf; Jean Marc Raulot; Hafid Aourag; Thierry Grosdidier

doi:10.4028/www.scientific.net/MSF.706-709.1095

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Microstructural Refinement of Boron Containing β-Solidifying γ-Titanium Aluminide Alloys
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HomeMaterials Science ForumMaterials Science Forum Vols. 706-709Density Functional Theory and Ab Initio Molecular...

Density Functional Theory and Ab Initio Molecular Dynamics Study of the Effect of Ti and Zr Transition Metals in D0₃ Fe₃Al

Abstract:

The formation energies of the T.M impurities Ti and Zr were calculated using DFT calculations at absolute zero and ab initio MD simulations at 300 K. We found that, with increasing temperature, Zr impurities become more stable and prefer to segregate at the interface of ∑5 (310)[001] grain boundary. In the case of Ti, the results show that it remains a stable defect when temperature increases.

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Materials Science Forum (Volumes 706-709)

Pages:

1095-1099

DOI:

https://doi.org/10.4028/www.scientific.net/MSF.706-709.1095

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Online since:

January 2012

Authors:

Sara Chentouf, Jean Marc Raulot, Hafid Aourag, Thierry Grosdidier

Keywords:

Ab Initio, Defect Stability, Fe₃Al-D0₃, Grain Boundary, Transition Metal

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