Superlattice MAX Phases with A-Layers Reconstructed into 0D-Clusters, 1D-Chains, and 2D-Lattices

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Contributors

  • Mohammad Khazaei - , University of Tehran (Author)
  • Soungmin Bae - , Tokyo Institute of Technology (Author)
  • Rasoul Khaledialidusti - , Norwegian University of Science and Technology (Author)
  • Ahmad Ranjbar - , Dresden Center for Computational Materials Science (DCMS) (Author)
  • Hannu Pekka Komsa - , University of Oulu (Author)
  • Somayeh Khazaei - , University of Luxembourg (Author)
  • Mohammad Bagheri - , University of Oulu (Author)
  • Vei Wang - , Xi'an University of Technology (Author)
  • Yasuhide Mochizuki - , Tokyo Institute of Technology (Author)
  • Mitsuaki Kawamura - , The University of Tokyo (Author)
  • Gianaurelio Cuniberti - , Dresden Center for Computational Materials Science (DCMS) (Author)
  • S. Mehdi Vaez Allaei - , University of Tehran, Institute for Research for Fundamental Sciences (Author)
  • Kaoru Ohno - , Yokohama National University (Author)
  • Hideo Hosono - , National Institute for Materials Science Tsukuba, Tokyo Institute of Technology (Author)
  • Hannes Raebiger - , Yokohama National University (Author)

Abstract

MAX phases are layered non-van der Waals materials made by stacking hexagonal layers of transition metal (M), a group III-VI element (A), and carbon or nitrogen (X) with the conventional chemical formula Mn+1 AXn (n = 1-3). According to our recent high-throughput calculations, 761 dynamically stable MAX phases have been found, among which 466 structures are likely to be synthesized. To find completely new structural phases, we focus on the 361 MAX systems with dynamical instabilities. A series of novel superlattices are discovered for MAX phases by reconstructing the triangular lattice of A-atoms into 0D-clusters, quasi-1D-chain, or the creation of 2D Haeckelite or Kagome-like lattices. This work opens a new avenue for discovering novel MAX phases from conventional structures without any element alloying.

Details

Original languageEnglish
Pages (from-to)14906-14913
Number of pages8
JournalJournal of Physical Chemistry C, Nanomaterials and interfaces
Volume127
Issue number30
Publication statusPublished - 3 Aug 2023
Peer-reviewedYes

External IDs

ORCID /0000-0002-6381-3135/work/143075170
WOS 001035029300001

Keywords

Research priority areas of TU Dresden

DFG Classification of Subject Areas according to Review Boards

Subject groups, research areas, subject areas according to Destatis

Sustainable Development Goals

ASJC Scopus subject areas

Keywords

  • Initio molecular-dynamics, Total-energy calculations, Electronic-properties, Transition, Exfoliation, Stability, Carbides, Metals

Library keywords