Role of the A-Element in the Structural, Mechanical, and Electronic Properties of Ti3ACMAX Phases

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review

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Author(s)

  • Xian-Hu Zha
  • Xiufang Ma
  • Shiyu Du
  • Ran Tao
  • Jing-Ting Luo
  • Chen Fu

Related Research Unit(s)

Detail(s)

Original languageEnglish
Pages (from-to)2129–2140
Journal / PublicationInorganic Chemistry
Volume61
Issue number4
Online published22 Dec 2021
Publication statusPublished - 31 Jan 2022

Abstract

Combining metallic and ceramic properties, and as precursors for MXenes, MAX phases have attracted extensive attention. In recent years, A-element substitution has been demonstrated as an effective scheme to enrich the MAX family. To explore more possible MAX members, the structural, mechanical, and electronic properties and stabilities of 31 Ti3AC2 (A = Al, Si, P, S, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Ru, Rh, Pd, Ag, Cd, In, Sn, Sb, Te, Os, Ir, Pt, Au, Hg, TI, Pb, Bi, and Po) configurations are investigated in this work. Moreover, the interfacial strength implicating the possibility of exfoliating MAX into MXenes is examined. The A-element plays a crucial role in the lattice parameters and mechanical strength of Ti3AC2, and their variations are well explained by the synergistic effects of d-d and p-d hybridizations between the valence orbitals of Ti and A. Ti3SC2 presents the largest Young's modulus of 360 GPa, which is 6.82% higher than that in the well-studied Ti3SiC2. Ti3SbC2 is a mechanical quasi-isotropic configuration. After checking the mechanical, dynamical, and thermodynamic stability, Ti3AC2 (A = Al, Si, P, S, Ga, Ge, As, Cd, In, Sn, Sb, Au, Hg, Pb, TI, and Po) are stable, while Ti3AC2 (A = Fe, Co, Zn, Se, Ru, Rh, Pd, Ag, Te, Ir, Pt, and Bi) are metastable. Compared to Ti3AlC2, Ti3AC2 (A = Ag, Sb, Te, Bi, and Po) exhibit much lower interfacial strength in Ti-A interfaces and larger ratios between the interfacial strengths of neighboring Ti-C and Ti-A interfaces. This implies that these configurations are promising precursors for the synthesis of Ti3C2Tx (Tx denotes surface groups) with a large flake size. All of the configurations are metallic, and Ti3AC2 (A = Fe and Co) are magnetic. Based on the phonon dispersion and electronic structure, these Ti3AC2 configurations might have potential applications in phononic crystals and topological materials.

Citation Format(s)

Role of the A-Element in the Structural, Mechanical, and Electronic Properties of Ti3ACMAX Phases. / Zha, Xian-Hu; Ma, Xiufang; Du, Shiyu et al.

In: Inorganic Chemistry, Vol. 61, No. 4, 31.01.2022, p. 2129–2140.

Research output: Journal Publications and Reviews (RGC: 21, 22, 62)21_Publication in refereed journalpeer-review