Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3 | Zendy

Babak Anasori | Zendy; Martin Dahlqvist | Zendy; Joseph Halim | Zendy; Eun Ju Moon | Zendy; Jun Lu | Zendy; Brian Hosler | Zendy; E. N. Caspi | Zendy; Steven J. May | Zendy; Lars Hultman | Zendy; Per Eklund | Zendy; Johanna Rosén | Zendy; Michel W. Barsoum | Zendy

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Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3

Author(s) -

Babak Anasori,

Martin Dahlqvist,

Joseph Halim,

Eun Ju Moon,

Jun Lu,

Brian Hosler,

E. N. Caspi,

Steven J. May,

Lars Hultman,

Per Eklund,

Johanna Rosén,

Michel W. Barsoum

Publication year - 2015

Publication title -

journal of applied physics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.699

H-Index - 319

eISSN - 1089-7550

pISSN - 0021-8979

DOI - 10.1063/1.4929640

Subject(s) - crystallography , x ray photoelectron spectroscopy , max phases , materials science , octahedron , ternary operation , rietveld refinement , crystal structure , phase (matter) , stacking , transition metal , chemistry , carbide , metallurgy , nuclear magnetic resonance , catalysis , physics , organic chemistry , computer science , programming language , biochemistry

Herein, we report on the phase stabilities and crystal structures of two newly discovered ordered, quaternary MAX phases-Mo2TiAlC2 and Mo2Ti2AlC3-synthesized by mixing and heating different elemental powder mixtures of mMo:(3-m) Ti:1.1Al:2C with 1.5 less than= m less than= 2.2 and 2Mo: 2Ti:1.1Al:2.7C to 1600 degrees C for 4 h under Ar flow. In general, for m greater than= 2 an ordered 312 phase, (Mo2Ti) AlC2, was the majority phase; for mless than 2, an ordered 413 phase (Mo2Ti2)AlC3, was the major product. The actual chemistries determined from X-ray photoelectron spectroscopy (XPS) are Mo2TiAlC1.7 and Mo2Ti1.9Al0.9C2.5, respectively. High resolution scanning transmission microscopy, XPS and Rietveld analysis of powder X-ray diffraction confirmed the general ordered stacking sequence to be Mo-Ti-Mo-Al-Mo-Ti-Mo for Mo2TiAlC2 and Mo-Ti-Ti-Mo-Al-Mo-Ti-Ti-Mo for Mo2Ti2AlC3, with the carbon atoms occupying the octahedral sites between the transition metal layers. Consistent with the experimental results, the theoretical calculations clearly show that M layer ordering is mostly driven by the high penalty paid in energy by having the Mo atoms surrounded by C in a face-centered configuration, i.e., in the center of the Mn+1Xn blocks. At 331 GPa and 367 GPa, respectively, the Youngs moduli of the ordered Mo2TiAlC2 and Mo2Ti2AlC3 are predicted to be higher than those calculated for their ternary end members. Like most other MAX phases, because of the high density of states at the Fermi level, the resistivity measurement over 300 to 10K for both phases showed metallic behavior. (C) 2015 AIP Publishing LLC.

Funding Agencies|U.S. Army Research Office [W911NF-12-1-0132, W911NF-11-1-0283]; Swedish Research Council [621-2011-4420, 642-2013-8020, 621-2014-4890]; Swedish Foundation for Strategic Research through the Synergy Grant FUNCASE Functional Carbides for Advanced Surface Engineering; Future Research Leaders 5 Program; ERC [258509]; Knut and Alice Wallenberg Foundation

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