Johanna Rosén

Experimental and theoretical characterization of ordered MAX phases Mo2TiAlC2 and Mo2Ti2AlC3

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 ≤ m ≤ 2.2 and 2Mo: 2Ti:1.1Al:2.7C to 1600 °C for 4 h under Ar flow. In general, for m ≥ 2 an ordered 312 phase, (Mo2Ti)AlC2, was the majority phase; for m < 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 l...

A Nanolaminated Magnetic Phase: Mn2GaC

We report on first principles prediction and subsequent synthesis of Mn2GaC, a new member of the inherently nanolaminated Mn+1AXn (MAX) phase family. This phase, the first to include Mn as the sole M element, was synthesized as a heteroepitaxial thin film. The material was theoretically predicted to display magnetic ordering with ferromagnetic (FM) and antiferromagnetic configurations degenerate in energy within the computational accuracy. Vibrating sample magnetometer measurements show FM ordering with a saturation moment of ms=0.29 μB per Mn atom and remanent moment of mr=0.15 μB per Mn atom for temperatures≤230 K.

Deposition of epitaxial Ti2AlC thin films by pulsed cathodic arc

A multicathode high current pulsed cathodic arc has been used to deposit Ti2AlC thin films belonging to the group of nanolaminate ternary compounds of composition M(n+1)AX(n). The required stoichio ...

Two-dimensional Mo 1.33 C MXene with divacancy ordering prepared from parent 3D laminate with in-plane chemical ordering

The exploration of two-dimensional solids is an active area of materials discovery. Research in this area has given us structures spanning graphene to dichalcogenides, and more recently 2D transition metal carbides (MXenes). One of the challenges now is to master ordering within the atomic sheets. Herein, we present a top-down, high-yield, facile route for the controlled introduction of ordered divacancies in MXenes. By designing a parent 3D atomic laminate, (Mo2/3Sc1/3)2AlC, with in-plane chemical ordering, and by selectively etching the Al and Sc atoms, we show evidence for 2D Mo1.33C sheets with ordered metal divacancies and high electrical conductivities. At ∼1,100 F cm−3, this 2D material exhibits a 65% higher volumetric capacitance than its counterpart, Mo2C, with no vacancies, and one of the highest volumetric capacitance values ever reported, to the best of our knowledge. This structural design on the atomic scale may alter and expand the concept of property-tailoring of 2D materials.

Oxygen incorporation in Ti2AlC thin films

Thin films of Ti2AlC MAX phase have been deposited using a multiple cathode pulsed cathodic arc. Evidence for substantial oxygen incorporation in the MAX phase is presented, likely originating from residual gas present in the vacuum chamber during deposition. The characteristic MAX phase crystal structure is maintained, in agreement with ab initio calculations, supporting substitutional O in C lattice positions. On the basis of these results, we propose the existence of a MAX phase-like material with material properties tuned by the incorporation of oxygen. Additionally, possible unintentional O incorporation in previously reported MAX phase materials is suggested.

Charge-state-resolved ion energy distributions of aluminum vacuum arcs in the absence and presence of a magnetic field

The charge-state-resolved ion energy distributions (IEDs) of aluminum vacuum arc plasma species were measured and analyzed for different geometric and magnetic field configurations. The IEDs were fitted by shifted Maxwellian distributions. Plasma expansion in the absence of a magnetic field showed higher ion energies for higher charge states. The introduction of a magnetic field (independent of geometric configuration) resulted in a broader distribution and increased average ion energies. The energy gain was approximately proportional to the charge state, which may be due to the presence of electric fields in the magnetized plasma. The evolution of ion energy distributions is relevant to thin-film growth, and it is shown that the IEDs can be modified by suitable magnetic field configurations.

Correlation between magnetic state and bulk modulus of Cr2AlC

The effect of magnetism on the bulk modulus (B0) of M2AlC (M  = Ti, V, and Cr) has been studied using first principles calculations. We find that it is possible to identify an energetically favorab ...

Mo2Ga2C: a new ternary nanolaminated carbide

We report the discovery of a new hexagonal Mo2Ga2C phase, wherein two Ga layers – instead of one – are stacked in a simple hexagonal arrangement in between Mo2C layers. It is reasonable to assume this compound is the first of a larger family.

Oxygen incorporation in Ti2AlC: Tuning of anisotropic conductivity

0,0,0, 0.5,0.5,0.5, and 0,0,0, 0.5,0.5,0, 0,0,0.5, 0.5,0.5,0.5 were chosen for further analysis, however, test calculations on other configurations showed no significantly different results. The five elastic constants characterizing a hexagonal material were calculated using the stress method 12 based on approximations proposed by Fast et al. 13 These constants, in turn, were used to calculate the bulk-, shearand Young’s modulus B, G, and E, respectively, for further details, see Ref. 12. Analysis of electronic properties was performed through calculations of band structure, partialand total density of states DOS, and band character. Charge density was evaluated using Bader analysis. 14

Magnetic MAX phases from theory and experiments; a review

This review presents MAX phases (M is a transition metal, A an A-group element, X is C or N), known for their unique combination of ceramic/metallic properties, as a recently uncovered family of novel magnetic nanolaminates. The first created magnetic MAX phases were predicted through evaluation of phase stability using density functional theory, and subsequently synthesized as heteroepitaxial thin films. All magnetic MAX phases reported to date, in bulk or thin film form, are based on Cr and/or Mn, and they include (Cr,Mn)2AlC, (Cr,Mn)2GeC, (Cr,Mn)2GaC, (Mo,Mn)2GaC, (V,Mn)3GaC2, Cr2AlC, Cr2GeC and Mn2GaC. A variety of magnetic properties have been found, such as ferromagnetic response well above room temperature and structural changes linked to magnetic anisotropy. In this paper, theoretical as well as experimental work performed on these materials to date is critically reviewed, in terms of methods used, results acquired, and conclusions drawn. Open questions concerning magnetic characteristics are discussed, and an outlook focused on new materials, superstructures, property tailoring and further synthesis and characterization is presented.