Phase Diagram of Fе–Al Alloys: A Study from First Principles


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The structural and magnetic properties of the crystalline A2, D03, and B2 phases of Fe100−xAlx alloys (0 ≤ x ≤ 43.75 at %) are studied from first principles. A structural phase diagram of Fe100 − xAlx alloys is plotted. It is shown that the D03 phase is favorable in the x = 3.125–40.625 at % range of concentrations, which is qualitatively consistent with the experimental phase diagram [1].

作者简介

M. Matyunina

Chelyabinsk State University

编辑信件的主要联系方式.
Email: matunins.fam@mail.ru
俄罗斯联邦, Chelyabinsk, 454001

V. Sokolovskiy

Chelyabinsk State University; National University of Science and Technology (MISiS)

Email: matunins.fam@mail.ru
俄罗斯联邦, Chelyabinsk, 454001; Moscow, 119049

M. Zagrebin

Chelyabinsk State University; National University of Science and Technology (MISiS)

Email: matunins.fam@mail.ru
俄罗斯联邦, Chelyabinsk, 454001; Moscow, 119049

O. Pavlukhina

Chelyabinsk State University

Email: matunins.fam@mail.ru
俄罗斯联邦, Chelyabinsk, 454001

V. Buchelnikov

Chelyabinsk State University; National University of Science and Technology (MISiS)

Email: matunins.fam@mail.ru
俄罗斯联邦, Chelyabinsk, 454001; Moscow, 119049

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