Segregation tendency of Heusler alloys

Sokolovskiy, V. V.; Gruner, Markus E.; Entel, P.; Acet, Mehmet; Çakır, Aslı; Байгутлин, Д. Р.; Buchelnikov, V. D.

doi:10.1103/physrevmaterials.3.084413

Cited by 20 publications

(14 citation statements)

References 75 publications

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“…Nevertheless, these observations suggest that compositions with a small formation energy should be stable at high temperatures. It is worth mentioning that the criterion of stability in terms of formation energy is not rigorous since some of compositions can decompose against the alternative binary and ternary stable prototypes 40 . But these calculations are time-consuming and demanding.…”

Section: Resultsmentioning

confidence: 99%

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

et al. 2018

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Abstract. In this work we perform a wide-range systematic study of the family off-stoichiometric Ni-Mn-Ga alloys by using the supercell approach in the framework of density functional theory. Our goal is to explore the compositional variations of the structural stability and magnetic properties of Ni-Mn-Ga compositions. As a result equilibrium lattice parameters, bulk moduli, total magnetic moments, and formation energies of a wide range of Heusler alloys have been mapped on compositional ternary diagrams.

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Section: Resultsmentioning

confidence: 99%

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

et al. 2018

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“…Therefore, we conclude that Mn 2 ScSi can be grown as a metastable compound. We must keep in mind that the well-known Ni 2 Mn 1+x Z 1−x Heusler alloys show both experimentally and theoretically a segregation tendency into ternary stoichiometric and binary compounds [56][57][58][59] due to several-step heat treatment. Despite this metastable character, Ni 2 Mn-based alloys still exhibit remarkable multi-functional properties.…”

Section: Phase Stabilitymentioning

confidence: 99%

Prediction of a Heusler alloy with switchable metal-to-half-metal behavior

et al. 2021

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We propose a ferromagnetic Heusler alloy that can switch between a metal and a half-metal. This effect can provide tunable spintronics properties. Using the density functional theory (DFT) with reliable implementations of the electron correlation effects, we find Mn2ScSi total energy curves consisting of distinct branches with a very small energy difference. The phase at low lattice crystal volume is a low magnetic half-metallic state while the phase at high lattice crystal volume is a high magnetic metallic state. We suggest that the transition between half-metallic and metallic states can be triggered by a triaxial contraction/expansion of the crystal lattice or by an external magnetic field if we assume that the lattice is cubic and remains cubic under expansion/contraction. However, the phase at high volume can also undergo an austenite-martensite phase transition because of the presence of Jahn-Teller active 3d electrons on the Mn atoms.

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“…[ 38 ] Since levels 3 and 4 are governed by nucleation and growth respectively, we propose two measures to control the formation of the herringbone laminate. As a permanent measure, we suggest to utilize the recently identified segregation tendency of Heusler alloys [ 51 ] for the formation of defects by precipitations. Depending on size and shape, precipitates can either facilitate nucleation or hinder growth by pinning.…”

Section: Preview: Microstructure Designmentioning

confidence: 99%

Building Hierarchical Martensite

Schwabe

Niemann

Backen

et al. 2020

Adv Funct Materials

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Martensitic materials show a complex, hierarchical microstructure containing structural domains separated by various types of twin boundaries. Several concepts exist to describe this microstructure on each length scale, however, there is no comprehensive approach bridging the whole range from the nano‐ up to the macroscopic scale. Here, it is described for a Ni‐Mn‐based Heusler alloy how this hierarchical microstructure is built from scratch with just one key parameter: the tetragonal distortion of the basic building block at the atomic level. Based on this initial block, five successive levels of nested building blocks are introduced. At each level, a larger building block is formed by twinning the preceding one to minimize the relevant energy contributions locally. This naturally explains the coexistence of different types of twin boundaries. The scale‐bridging approach of nested building blocks is compared with experiments in real and reciprocal space. The approach of nested building blocks is versatile as it can be applied to the broad class of functional materials exhibiting diffusionless transformations.

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Segregation tendency of Heusler alloys

Cited by 20 publications

References 75 publications

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

Ternary phase diagram of Ni-Mn-Ga: insights from ab initio calculations

Prediction of a Heusler alloy with switchable metal-to-half-metal behavior

Building Hierarchical Martensite

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