Unusual site preference of Cu in Ni2-based Heusler alloys Ni2CuSb and Ni2CuSn

Liu, Bohua; Luo, Hongzhi; Xin, Yuepeng; Zhang, Yujie; Meng, Fanbin; Liu, Heyan; Liu, Enke; Wang, Wenhong; Wu, Guangheng

doi:10.1016/j.ssc.2015.08.022

Cited by 10 publications

(2 citation statements)

References 32 publications

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“…This rule has been widely used for explaining the atom ordering in Heusler alloy and even applied for new Heusler design. However, there are also some studies showing the contrary results which violate this rule [77,78]. It should be stressed that the atom ordering in Heusler alloys strongly influences their properties.…”

Section: Structure Competing and Equilibrium Latticementioning

confidence: 99%

Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition

et al. 2019

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The structural competing and atomic ordering of the full Heusler compounds Fe 2 NiSi and Ni 2 FeSi under uniform and tetragonal strains have been systematically studied by the first-principles calculation. Both Fe 2 NiSi and Ni 2 FeSi have the XA structure in cubic phase and they show metallic band structures and large magnetic moments (greater than 3 μ B ) at equilibrium condition. Tetragonal distortion can further decrease the total energy, leading to the possible phase transformation. Furthermore, different atom reordering behaviours have been observed: for Fe 2 NiSi, atoms reorder from cubic XA-type to tetragonal L1 0 -type; for Ni 2 FeSi, there is only structural transformation without atom reordering. The total magnetic moments of Fe 2 NiSi and Ni 2 FeSi are mainly contributed by Fe atoms, and Si atom can strongly suppress the moments of Fe atoms when it is present in the nearest neighbours of Fe atoms. With the applied strain, the distance between Fe and Si atoms play an important role for the magnetic moment variation of Fe atom. Moreover, the metallic band nature is maintained for Fe 2 NiSi and Ni 2 FeSi under both uniform and tetragonal strains. This study provides a detailed theoretical analysis about the full Heusler compounds Fe 2 NiSi and Ni 2 FeSi under strain conditions.

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Section: Structure Competing and Equilibrium Latticementioning

confidence: 99%

Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition

et al. 2019

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“…Previous studies of quaternary Heusler alloys (Galanakis et al, 2016) showed interesting phenomena such as high spin polarization, half-metallic spin-gapless semiconductors and zero-gap material behaviours, which provide potential applications in spintronics, electronics and sensors (Wang et al, 2010;Wang, 2008;. It has been found that the physical properties of Heusler alloys are highly dependent on the ordering of their structures (Graf et al, 2011;Liu et al, 2015). From experimental work, an unknown second phase precipitates in some Heusler alloys (Umetsu et al, 2012).…”

Section: Introductionmentioning

confidence: 99%

Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study

Qin

et al. 2017

Int Union Crystallogr J

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Heusler alloys crystallize in a close-packed cubic structure, having a four-atom basis forming a face-centred cubic lattice. By selecting different composite elements, Heusler alloys provide a large family of members for frontier research of spintronics and magnetic materials and devices. In this paper, the structural, electronic and magnetic properties of a novel quaternary Heusler alloy, PdMnTiAl, have been investigated using a first-principles computational materials calculation. It was found that the stable ordered structure is a nonmagnetic Y-type1, in good agreement with the Slater-Pauling rule. From the band structure and the density of states, it is predicted that this Y-type1 configuration is a new gapless semi-metal material. Furthermore, it was discovered that the Pd-Mn swap-disordered structure is more stable than the Y-type1 structure. The present work provides a guide for experiments to synthesize and characterize this Heusler alloy.

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Unlocking the potential of Heusler alloy Ni2CuSn as an electro(pre)catalyst for enhanced oxygen evolution reaction performance

Lakharwal,

Ahmed,

chaudhary

et al. 2024

J Mater Sci

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Unusual site preference of Cu in Ni2-based Heusler alloys Ni2CuSb and Ni2CuSn

Cited by 10 publications

References 32 publications

Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition

Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition

Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study

Unlocking the potential of Heusler alloy Ni2CuSn as an electro(pre)catalyst for enhanced oxygen evolution reaction performance

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Unusual site preference of Cu in Ni2-based Heusler alloys Ni2CuSb and Ni2CuSn

Cited by 10 publications

References 32 publications

Investigation of the structural competing and atomic ordering in Heusler compounds Fe2NiSi and Ni2FeSi under strain condition

Investigation of the structural competing and atomic ordering in Heusler compounds Fe2NiSi and Ni2FeSi under strain condition

Effect of swap disorder on the physical properties of the quaternary Heusler alloy PdMnTiAl: a first-principles study

Unlocking the potential of Heusler alloy Ni2CuSn as an electro(pre)catalyst for enhanced oxygen evolution reaction performance

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Product

Resources

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Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition

Investigation of the structural competing and atomic ordering in Heusler compounds Fe₂NiSi and Ni₂FeSi under strain condition