Temperature-dependent impact of antiphase boundaries on properties of Fe3Al

Friák, Martin; Černý, Miroslav; Sob, M

doi:10.1016/j.intermet.2022.107746

Cited by 3 publications

(4 citation statements)

References 83 publications

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“…While the HMs observed here align well with previous calculations of an additional band of modes formed by a periodic arrangement of magnetically coupled antiphase boundaries ( 36 ), more realistic modeling that includes the randomness of the antiphase boundaries and related spin degrees of freedom is needed. Such calculations would likely provide additional insights into the development of ferroic glassy states and suggest more targeted strategies for optimizing functional properties for applications.…”

Section: Discussionsupporting

confidence: 84%

“…Such small-scale variations in elasticity around the antiphase boundaries should also affect the lattice dynamics. First-principles phonon calculations in Fe 3 Al with and without antiphase boundaries show that the presence of these boundaries results in elastic softening and a cluster of additional soft optic bands above the acoustic modes ( 36 ), just like where the HM intensity band is in Fig. 2A.…”

Section: Resultsmentioning

confidence: 86%

“…This would be consistent with the fact that the Ni 45 Co 5 Mn 36.6 In 13.4 alloy exhibits degrees of local configurational order/disorder that can be used to stabilize both STGs and magnetic glasses ( 7 , 33 , 34 ), indicating that the local order/disorder strongly couples to both the lattice and magnetic properties. In addition, antiphase boundaries, which occur in Ni 45 Co 5 Mn 36.6 In 13.4 alloys ( 10 ), are known to have a local magnetization state different from that of the matrix in other Heusler alloys ( 23 , 35 ) and alter bulk elastic properties ( 24 , 36 ). Such local order/disorder atomic displacements manifest as patterns of diffuse elastic scattering ( 10 ).…”

Section: Resultsmentioning

confidence: 99%

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Hybrid magnon-phonon localization enhances function near ferroic glassy states

Manley,

Stonaha,

Bruno

et al. 2024

Sci. Adv.

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Ferroic materials on the verge of forming ferroic glasses exhibit heightened functionality that is often attributed to competing long- and short-range correlations. However, the physics underlying these enhancements is not well understood. The Ni 45 Co 5 Mn 36.6 In 13.4 Heusler alloy is on the edge of forming both spin and strain glasses and exhibits magnetic field–induced shape memory and large magnetocaloric effects, making it a candidate for multicaloric cooling applications. We show using neutron scattering that localized magnon-phonon hybrid modes, which are inherently spread across reciprocal space, act as a bridge between phonons and magnons and result in substantial magnetic field–induced shifts in the phonons, triple the caloric response, and alter phase stability. We attribute these modes to the localization of phonons and magnons by antiphase boundaries coupled to magnetic domains. Because the interplay between short- and long-range correlations is common near ferroic glassy states, our work provides general insights on how glassiness enhances function.

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Section: Discussionsupporting

confidence: 84%

Section: Resultsmentioning

confidence: 86%

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Manley,

Stonaha,

Bruno

et al. 2024

Sci. Adv.

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“…Finally, let us note that we have already applied the optimum approach found here, i.e. the PW91 parametrization of GGA in combination with the Vosko-Wilk-Nusair correction [73] in our previous studies of properties of Fe 3 Al or similar compounds [74][75][76][77][78][79][80][81][82][83][84][85][86][87]. As the correct ground-state with this choice is guaranteed, we may suppose that the results of these studies are also reliable.…”

Section: Comparison With Other Studiesmentioning

confidence: 88%

A critical comparative review of generalized gradient approximation: the ground state of Fe₃Al as a test case

Všianská,

Friák,

Šob

2023

Modelling Simul. Mater. Sci. Eng.

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Quantum-mechanical calculations have become an indispensable tool for computational materials science due to their unprecedented versatility and reliability. Focusing specifically on the Density Functional Theory (DFT), the reliability of its numerous implementations was tested and verified mostly for pure elements. An extensive testing of binaries, ternaries and more-component phases is still rather rare due to a vast configurational space that is nearly infinite already for binaries. Importantly, there are well known cases of theoretical predictions contradicting experiments. In this paper, we analyze the failure of theory to reproduce correctly the ground state of the Fe3Al intermetallic compound. Namely, most exchange-correlation (xc) energies within the generalized gradient approximation (GGA) predict this material in the L12 structure instead of the experimentally found D03 structure. We test the performance of 36 combinations of 6 different GGA parametrizations and 6 different Fe and Al potentials. These combinations are evaluated employing a multi-dimensional multi-criteria descriptor { Δ E , a, { μ F e }, {C ij }} consisting of fundamental thermodynamic properties (energy difference Δ E between the D03 and L12 structures), a structural aspect (lattice parameter a), electronic-structure related magnetic properties (local magnetic moments of Fe atoms { μ F e }) and elastic properties (a complete set of second-order elastic constants {C ij }). Considering the thermodynamic stability as the most critical aspect, we identify the Perdew–Wang (1991) GGA xc-functional parametrization as the optimum for describing the electronic structure of the Fe3Al compound.

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Improving Mechanical Properties of EP823 Ferritic/Martensitic Steel via Increasing Silicon Contents

Shen,

Hao,

Wen

et al. 2023

J. of Materi Eng and Perform

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Temperature-dependent impact of antiphase boundaries on properties of Fe3Al

Cited by 3 publications

References 83 publications

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Hybrid magnon-phonon localization enhances function near ferroic glassy states

A critical comparative review of generalized gradient approximation: the ground state of Fe₃Al as a test case

Improving Mechanical Properties of EP823 Ferritic/Martensitic Steel via Increasing Silicon Contents

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Temperature-dependent impact of antiphase boundaries on properties of Fe3Al

Cited by 3 publications

References 83 publications

Hybrid magnon-phonon localization enhances function near ferroic glassy states

Hybrid magnon-phonon localization enhances function near ferroic glassy states

A critical comparative review of generalized gradient approximation: the ground state of Fe3Al as a test case

Improving Mechanical Properties of EP823 Ferritic/Martensitic Steel via Increasing Silicon Contents

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Product

Resources

About

A critical comparative review of generalized gradient approximation: the ground state of Fe₃Al as a test case