Synthesis and characterization of Co-Ti-Sn alloys: Co1.5TiSn as half-metal based on the Fe1.5TiSb layered Heusler prototype

N. Naghibolashrafi; Shambhu KC; Vinay I. Hegde; J. Ma; A. Gupta; P. LeClair; W. H. Butler; C. Wolverton; Avik W. Ghosh

doi:10.1016/j.jallcom.2022.166501

Synthesis and characterization of Co-Ti-Sn alloys: Co_1.5TiSn as half-metal based on the Fe_1.5TiSb layered Heusler prototype

N. Naghibolashrafi^*, Shambhu KC, Vinay I. Hegde, J. Ma, A. Gupta, P. LeClair, W. H. Butler, C. Wolverton, Avik W. Ghosh

^*Corresponding author for this work

Materials Science and Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

The Co-Ti-Sn family of alloys from their half- to full-Heusler compositions are synthesized. Co_1.5TiSn, a compound predicted by our theoretical calculations, is successfully synthesized in the L2₁ structure with cobalt vacancies in the tetrahedral sites. The saturated magnetic moment at 5 K is measured to be ~ 0.6 μ_B∕formula unit, consistent with density functional theory (DFT) predictions of half-metallicity in the compound. A cluster expansion-based analysis of the alloy system indicates the Co_1.5TiSn compound to be nearly on the convex hull, within DFT accuracy. Our experimental realization of the Co_1.5TiSn compound suggests that it is either kinetically or entropically stabilized.

Original language	English (US)
Article number	166501
Journal	Journal of Alloys and Compounds
Volume	924
DOIs	https://doi.org/10.1016/j.jallcom.2022.166501
State	Published - Nov 30 2022

Funding

This study was financially supported by the United States National Science Foundation (NSF) DMREF grants numbered 1235396 and 1235230 . The authors are thus would like to thank NSF for their support in culmination of this research. SSN (electronic and magnetic structure calculations) and CW were supported by financial assistance from award 70NANB14H012 from U.S. Department of Commerce, National Institute of Standards and Technology as part of the Center for Hierarchical Materials Design (CHiMaD). VIH (cluster expansion, SQS calculations) was supported by the NSF through grant DMR-1309957 .

Keywords

Crystal structure
Density functional theory
Magnetism
Solid state reactions
Transition metal alloys and compounds
X-ray diffraction

ASJC Scopus subject areas

Mechanics of Materials
Mechanical Engineering
Metals and Alloys
Materials Chemistry

Access to Document

10.1016/j.jallcom.2022.166501

Cite this

@article{5a55ff7bc09148dc9789786c5a415409,

title = "Synthesis and characterization of Co-Ti-Sn alloys: Co1.5TiSn as half-metal based on the Fe1.5TiSb layered Heusler prototype",

abstract = "The Co-Ti-Sn family of alloys from their half- to full-Heusler compositions are synthesized. Co1.5TiSn, a compound predicted by our theoretical calculations, is successfully synthesized in the L21 structure with cobalt vacancies in the tetrahedral sites. The saturated magnetic moment at 5 K is measured to be ~ 0.6 μB∕formula unit, consistent with density functional theory (DFT) predictions of half-metallicity in the compound. A cluster expansion-based analysis of the alloy system indicates the Co1.5TiSn compound to be nearly on the convex hull, within DFT accuracy. Our experimental realization of the Co1.5TiSn compound suggests that it is either kinetically or entropically stabilized.",

keywords = "Crystal structure, Density functional theory, Magnetism, Solid state reactions, Transition metal alloys and compounds, X-ray diffraction",

author = "N. Naghibolashrafi and Shambhu KC and Hegde, {Vinay I.} and J. Ma and A. Gupta and P. LeClair and Butler, {W. H.} and C. Wolverton and Ghosh, {Avik W.}",

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year = "2022",

month = nov,

day = "30",

doi = "10.1016/j.jallcom.2022.166501",

language = "English (US)",

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T2 - Co1.5TiSn as half-metal based on the Fe1.5TiSb layered Heusler prototype

AU - Naghibolashrafi, N.

AU - KC, Shambhu

AU - Hegde, Vinay I.

AU - Ma, J.

AU - Gupta, A.

AU - LeClair, P.

AU - Butler, W. H.

AU - Wolverton, C.

AU - Ghosh, Avik W.

PY - 2022/11/30

Y1 - 2022/11/30

N2 - The Co-Ti-Sn family of alloys from their half- to full-Heusler compositions are synthesized. Co1.5TiSn, a compound predicted by our theoretical calculations, is successfully synthesized in the L21 structure with cobalt vacancies in the tetrahedral sites. The saturated magnetic moment at 5 K is measured to be ~ 0.6 μB∕formula unit, consistent with density functional theory (DFT) predictions of half-metallicity in the compound. A cluster expansion-based analysis of the alloy system indicates the Co1.5TiSn compound to be nearly on the convex hull, within DFT accuracy. Our experimental realization of the Co1.5TiSn compound suggests that it is either kinetically or entropically stabilized.

AB - The Co-Ti-Sn family of alloys from their half- to full-Heusler compositions are synthesized. Co1.5TiSn, a compound predicted by our theoretical calculations, is successfully synthesized in the L21 structure with cobalt vacancies in the tetrahedral sites. The saturated magnetic moment at 5 K is measured to be ~ 0.6 μB∕formula unit, consistent with density functional theory (DFT) predictions of half-metallicity in the compound. A cluster expansion-based analysis of the alloy system indicates the Co1.5TiSn compound to be nearly on the convex hull, within DFT accuracy. Our experimental realization of the Co1.5TiSn compound suggests that it is either kinetically or entropically stabilized.

KW - Crystal structure

KW - Density functional theory

KW - Magnetism

KW - Solid state reactions

KW - Transition metal alloys and compounds

KW - X-ray diffraction

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