A first-principles investigation on the effect of the divacancy defect on magnetic properties of Fe94V6 alloy

Liu, H.-Y.; Wang, J.-J.; Jin, Jianfeng; Liu, C.-M.; Zhang, H.-Y.

doi:10.1063/1.5042012

Cited by 3 publications

(2 citation statements)

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“…Considering how rich and complex are the phenomena related to the vacancies in disordered magnetic systems, we hope that our work will motivate future studies in this area (see, for example, recent works in Refs. [20,21]). Not only experimental but also theoretical studies would be highly desirable as quantum-mechanical calculations can provide reliable values of local magnetic moments, volumes and energies with atomic resolution, i.e., characteristics of vacancies which are experimentally available often only in an averaged manner.…”

Section: Discussionmentioning

confidence: 99%

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An Ab Initio Study of Vacancies in Disordered Magnetic Systems: A Case Study of Fe-Rich Fe-Al Phases

et al. 2019

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We have performed quantum-mechanical calculations to examine the impact of disorder on thermodynamic, structural and electronic (magnetic) properties of Fe-Al systems with vacancies. A series of supercells was used and their properties were computed employing density-functional theory (DFT) as implemented in the VASP package. Our case study is primarily aimed at a disordered solid solution Fe 81.25 Al 18.75 but we have compared our results also with those obtained for the ordered Fe 3 Al intermetallic compound for which experimental data exist in literature. Both phases are found in Fe-Al-based superalloys. The Fe-18.75at.%Al solid solution was simulated using special quasirandom structures (SQS) in three different disordered states with a different distribution of Al atoms. In particular, we have considered a general disordered case (an A2-like variant), the case without the first nearest neighbor Al-Al pairs (a B2-like distribution of atoms) and also the case without both the first and second nearest neighbor Al-Al pairs (the D0 3 -like variant, in fact, an Fe-rich Fe 3 Al phase). The vacancy formation energies as well as the volumes of (fully relaxed) supercells with vacancies showed a large scatter for the disordered systems. The vacancy formation energies decrease with increasing concentration of Al atoms in the first coordination shell around the vacancy (an anti-correlation) for all disordered cases studied. The computed volumes of vacancies were found significantly lower (by 25–60%) when compared with the equilibrium volume of the missing atoms in their elemental states. Lastly, we have analyzed interactions between the vacancies and the Fe atoms and evaluated vacancy-induced changes in local magnetic moments of Fe atoms.

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Section: Discussionmentioning

confidence: 99%

“…In contrast to that, quantum-mechanical calculations can provide atomic-scale site-specific information about each particular type of vacancies including those in magnetic systems, see, e.g., Refs. [1,2,3,4,5,6,7,10,11,12,13,14,15,16,17,18,19,20,21].…”

Section: Introductionmentioning

confidence: 99%