Cr2AlN and the search for the highest temperature superconductor in the M2AX family

Ertugrul Karaca; Peter John Phares Byrne; Philip James Hasnip; Matt Probert

doi:10.1038/s41598-023-33517-0

Cr2AlN and the search for the highest temperature superconductor in the M2AX family

Ertugrul Karaca, Peter John Phares Byrne^*, Philip James Hasnip, Matt Probert

^*Corresponding author for this work

Physics

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

Abstract

We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M 2AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf and Ta). We combine this with the best candidates for A (A: Al, Cu, Ge and Sn ) and X (X: C and N) from our previous work, and predict T c for 60 M2AX-phase materials, 53 of which have never been studied before. From all of these, we identify
Cr2AlN as the best candidate for the highest T c , and confirm its high T c with more detailed density functional theory electron-phonon coupling calculations. Our detailed calculations predict Tc = 14.8 K for Cr2AlN, which is significantly higher than any Tc value known or predicted for any material in the M2AX family to date.

Original language	English
Article number	6576
Number of pages	13
Journal	Scientific Reports
Volume	13
DOIs	https://doi.org/10.1038/s41598-023-33517-0
Publication status	Published - 21 Apr 2023

Bibliographical note

Keywords

Superconductivity
condensed matter
MAX phase

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10.1038/s41598-023-33517-0Licence: CC BY

Cr2 AlN and the search for the highest temperature superconductor in the M2 AX family
© The Author(s) 2023
Final published version, 2.8 MBLicence: CC BY

1 Finished
1 Active

The UK Car-Parrinello HEC Consortium
Hasnip, P. J. (Principal investigator)
EPSRC
1/01/23 → 31/12/26
Project: Research project (funded) › Research
York: Transforming Research-Oriented Software Engineering
Hasnip, P. J. (Principal investigator)
EPSRC
1/04/18 → 31/03/24
Project: Research project (funded) › Research

Input files for Cr2AlN
Karaca, E. (Creator), Byrne, P. J. P. (Creator), Hasnip, P. J. (Creator) & Probert, M. (Creator), University of York, 10 Oct 2022
DOI: 10.15124/85422e07-e03d-49f9-81e1-eccea2943796
Dataset

Cite this

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title = "Cr2AlN and the search for the highest temperature superconductor in the M2AX family",

abstract = "We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M 2AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf and Ta). We combine this with the best candidates for A (A: Al, Cu, Ge and Sn ) and X (X: C and N) from our previous work, and predict T c for 60 M2AX-phase materials, 53 of which have never been studied before. From all of these, we identifyCr2AlN as the best candidate for the highest T c , and confirm its high T c with more detailed density functional theory electron-phonon coupling calculations. Our detailed calculations predict Tc = 14.8 K for Cr2AlN, which is significantly higher than any Tc value known or predicted for any material in the M2AX family to date.",

keywords = "Superconductivity, condensed matter, MAX phase",

author = "Ertugrul Karaca and Byrne, {Peter John Phares} and Hasnip, {Philip James} and Matt Probert",

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T1 - Cr2AlN and the search for the highest temperature superconductor in the M2AX family

AU - Karaca, Ertugrul

AU - Byrne, Peter John Phares

AU - Hasnip, Philip James

AU - Probert, Matt

PY - 2023/4/21

Y1 - 2023/4/21

N2 - We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M 2AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf and Ta). We combine this with the best candidates for A (A: Al, Cu, Ge and Sn ) and X (X: C and N) from our previous work, and predict T c for 60 M2AX-phase materials, 53 of which have never been studied before. From all of these, we identifyCr2AlN as the best candidate for the highest T c , and confirm its high T c with more detailed density functional theory electron-phonon coupling calculations. Our detailed calculations predict Tc = 14.8 K for Cr2AlN, which is significantly higher than any Tc value known or predicted for any material in the M2AX family to date.

AB - We have developed a high-throughput computational method to predict the superconducting transition temperature in stable hexagonal M 2AX phases, and applied it to all the known possible choices for M (M: Sc, Ti, V, Cr, Mn, Fe, Y, Zr, Nb, Mo, Lu, Hf and Ta). We combine this with the best candidates for A (A: Al, Cu, Ge and Sn ) and X (X: C and N) from our previous work, and predict T c for 60 M2AX-phase materials, 53 of which have never been studied before. From all of these, we identifyCr2AlN as the best candidate for the highest T c , and confirm its high T c with more detailed density functional theory electron-phonon coupling calculations. Our detailed calculations predict Tc = 14.8 K for Cr2AlN, which is significantly higher than any Tc value known or predicted for any material in the M2AX family to date.

KW - Superconductivity

KW - condensed matter

KW - MAX phase

U2 - 10.1038/s41598-023-33517-0

DO - 10.1038/s41598-023-33517-0

M3 - Article

SN - 2045-2322

VL - 13

JO - Scientific Reports

JF - Scientific Reports

M1 - 6576

ER -

Cr2AlN and the search for the highest temperature superconductor in the M2AX family

Abstract

Bibliographical note

Keywords

Access to Document

Projects

The UK Car-Parrinello HEC Consortium

York: Transforming Research-Oriented Software Engineering

Datasets

Input files for Cr2AlN

Cite this