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Phase stability and mechanical property trends for MAB phases by high-throughput ab initio calculations
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering. TU Wien, Austria.ORCID iD: 0000-0001-7901-4736
Linköping University, Department of Physics, Chemistry and Biology, Thin Film Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-2837-3656
TU Wien, Austria.
Linköping University, Department of Physics, Chemistry and Biology, Theoretical Physics. Linköping University, Faculty of Science & Engineering.ORCID iD: 0000-0002-1379-6656
2024 (English)In: Materials & design, ISSN 0264-1275, E-ISSN 1873-4197, Vol. 241, article id 112959Article in journal (Refereed) Published
Abstract [en]

MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though offering a vast chemical and phase space, relatively few MABs have been synthesised. To guide experiments, we perform high-throughput ab initio screening of MABs that combine group 4-7 transition metals (M); Al, Si, Ga, Ge, or In (A); and boron (B) focusing on their phase stability trends and mechanical properties. Considering the 1:1:1, 2:1:1, 2:1:2, 3:1:2, 3:1:3, and 3:1:4 M:A:B ratios and 10 phase prototypes, synthesisability of a single-phase compound for each elemental combination is estimated through formation energy spectra of competing dynamically stable MABs. Based on the volumetric proximity of energetically-close phases, we identify systems in which volume-changing deformations may facilitate transformation toughening. Subsequently, chemistry- and phase-structure-related trends in the elastic stiffness and ductility are predicted using elastic-constants-based descriptors. The analysis of directional Cauchy pressures and Young's moduli allows comparing mechanical response parallel and normal to M-B/A layers. The suggested promising MABs include Nb 3 AlB 4 , Cr 2 SiB 2 , Mn 2 SiB 2 or the already synthesised MoAlB.

Place, publisher, year, edition, pages
ELSEVIER SCI LTD , 2024. Vol. 241, article id 112959
Keywords [en]
MAB phase; Ab initio; Phase stability; Elastic constants; Ductility
National Category
Materials Chemistry
Identifiers
URN: urn:nbn:se:liu:diva-204351DOI: 10.1016/j.matdes.2024.112959ISI: 001238481900001OAI: oai:DiVA.org:liu-204351DiVA, id: diva2:1868710
Note

Funding Agencies|Austrian Science Fund, FWF [10.55776/T1308]; Swedish Government Strategic Research Area in Materials Science on Functional Materials at Linkoeping University SFO-Mat-LiU [2009 00971]; Knut and Alice Wallenberg Foundation Scholar [KAW2016.0358, KAW2019.0290]; Swedish Research Council (VR) [VR-2021-04426]; Competence Center Functional Nanoscale Materials (FunMat-II) [2022-03071]; Swedish Research Council [2022-06725, 2018-05973]; Vienna Scientific Cluster (VSC) in Austria; TU Wien Bibliothek

Available from: 2024-06-12 Created: 2024-06-12 Last updated: 2024-06-12

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Koutna, NikolaHultman, LarsSangiovanni, Davide
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