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Origin of the phase separation into B2 and L21 ordered phases in X-Al-Ti (X: Fe, Co, and Ni) alloys based on the first-principles cluster variation method.

07:00 EST 14th January 2020 | BioPortfolio

Summary of "Origin of the phase separation into B2 and L21 ordered phases in X-Al-Ti (X: Fe, Co, and Ni) alloys based on the first-principles cluster variation method."

The phase separation behaviors from a single B2 ordered phase into two separate B2 and L2ordered phases in X-Al-Ti (
X:
Fe, Co, and Ni) alloys are analyzed utilizing the cluster variation method (CVM), based on interaction energies derived from electronic band structure calculations. A cubic approximation of the CVM is adopted for XAlTi(0 ≤ x ≤ 2) alloys limiting the interchange between Al and Ti atoms on the α- and β-sublattices of an L2ordered structure with X atoms fixed on the γ-sublattice. The phase stabilities of the B2 and L2structures are examined, and phase diagrams at the pseudo-binary section, XAl-XTi, are determined. The two-phase regions of the B2 and L2phases (i.e., phase separation behavior) are successfully produced in Co- and Ni-Al-Ti alloy systems, and no phase separation is observed in the Fe-Al-Ti alloy. The origins of phase separation in the Co- and Ni-Al-Ti alloys are mechanical instability and a combination of mechanical instability and chemical repulsions of unlike pairs, respectively.

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This article was published in the following journal.

Name: Journal of physics. Condensed matter : an Institute of Physics journal
ISSN: 1361-648X
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