Phase diagram exploration of Tc–Al–B: from bulk Tc2AlB2 to two-dimensional Tc2B2-Reference-Cited by-同舟云学术

Phase diagram exploration of Tc–Al–B: from bulk Tc2AlB2 to two-dimensional Tc2B2

Published:2021 Issue:38 Volume:23 Page:22086-22095
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Zhang Heng¹²^ORCID,Wang Junjie¹^ORCID,Khazaei Mohammad³,Guégan Frédéric²^ORCID,Frapper Gilles¹²^ORCID

Affiliation:

1. State Key Laboratory of Solidification Processing and International Centre for Materials Discovery, School of Materials Science and Engineering, Northwestern Polytechnical University, Xi’an, Shaanxi 710072, People's Republic of China

2. Applied Quantum Chemistry group, E4, IC2MP, UMR 7285 Poitiers university-CNRS, 4 rue Michel Brunet TSA 51106, 86073 Poitiers Cedex 9, France

3. Department of Physics, University of Tehran, North Karegar Ave., Tehran, Iran

Abstract

By a combination of an evolutionary algorithm and DFT calculations, P1̄ Al7B15, Cmcm TcAl2, C2 TcAl3 and Cmmm Tc2AlB2 were discovered in the Tc–Al–B phase diagram. A tetragonal 2D Tc2B2 structure was theoretically exfoliated from Cmmm Tc2AlB2.

Funder

National Natural Science Foundation of China

Fundamental Research Funds for the Central Universities

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2021/CP/D1CP02116H

Reference90 articles.

1. Ternary Borides Cr2AlB2, Cr3AlB4, and Cr4AlB6: The First Members of the Series (CrB2)nCrAl with n = 1, 2, 3 and a Unifying Concept for Ternary Borides as MAB-Phases

2. Crystal structure of Cr4AlB4: A new MAB phase compound discovered in Cr-Al-B system