The effect of thermal treatment on the magnetic state and cluster-related disorder of icosahedral Al–Pd–Mn quasicrystals

Jagličić, Zvonko; Jagodič, Marko; Grushko, B.; Zijlstra, Eeuwe S.; Weber, Th.; Steurer, Walter; Dolinšek, J.

doi:10.1016/j.intermet.2009.10.017

Cited by 6 publications

(2 citation statements)

References 24 publications

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“…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%

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: Introductionmentioning

confidence: 99%

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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“…They reported that the degree of the disorder induced in the i-Al-Pd-Mn quasicrystalline structure, during the heat treatments or cooling modes, was decisive to generate the magnetic moment formation in this sample. 45 In similar way, we consider that in the case of the milled Al-Cu-Fe samples, the impact of the balls produces lattice defects and grain boundaries in the system. For longer milling times the grain border becomes an interstitial disordered region that grows aer increasing the milling of the samples.…”

Section: Discussionmentioning

confidence: 99%

Influence of high energy milling on the microstructure and magnetic properties of the Al–Cu–Fe phases: the case of the i-Al₆₄Cu₂₃Fe₁₃quasicrystalline and the ω-Al₇₀Cu₂₀Fe₁₀crystalline phases

et al. 2016

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A study on crystal structure, bonding and hydriding properties of Ti–Fe–Ni intermetallics – Behind substitution of iron by nickel

Ćirić

Kocjan

Gradišek

et al. 2012

International Journal of Hydrogen Energy

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The effect of thermal treatment on the magnetic state and cluster-related disorder of icosahedral Al–Pd–Mn quasicrystals

Cited by 6 publications

References 24 publications

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

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

Influence of high energy milling on the microstructure and magnetic properties of the Al–Cu–Fe phases: the case of the i-Al₆₄Cu₂₃Fe₁₃quasicrystalline and the ω-Al₇₀Cu₂₀Fe₁₀crystalline phases

A study on crystal structure, bonding and hydriding properties of Ti–Fe–Ni intermetallics – Behind substitution of iron by nickel

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The effect of thermal treatment on the magnetic state and cluster-related disorder of icosahedral Al–Pd–Mn quasicrystals

Cited by 6 publications

References 24 publications

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

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

Influence of high energy milling on the microstructure and magnetic properties of the Al–Cu–Fe phases: the case of the i-Al64Cu23Fe13quasicrystalline and the ω-Al70Cu20Fe10crystalline phases

A study on crystal structure, bonding and hydriding properties of Ti–Fe–Ni intermetallics – Behind substitution of iron by nickel

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Influence of high energy milling on the microstructure and magnetic properties of the Al–Cu–Fe phases: the case of the i-Al₆₄Cu₂₃Fe₁₃quasicrystalline and the ω-Al₇₀Cu₂₀Fe₁₀crystalline phases