A5077596121- MXene and MAX Phase Materials
- 2D Materials and Applications
- Boron and Carbon Nanomaterials Research
- Aluminum Alloys Composites Properties
- Ferroelectric and Negative Capacitance Devices
- Metal and Thin Film Mechanics
- Advanced ceramic materials synthesis
- Inorganic Chemistry and Materials
- Graphene research and applications
- Machine Learning in Materials Science
- Advanced Memory and Neural Computing
- ZnO doping and properties
- Advanced materials and composites
- Intermetallics and Advanced Alloy Properties
- Heusler alloys: electronic and magnetic properties
- Crystallization and Solubility Studies
- Semiconductor materials and interfaces
- Superconductivity in MgB2 and Alloys
- Iron-based superconductors research
- Transition Metal Oxide Nanomaterials
- X-ray Diffraction in Crystallography
- Magnetism in coordination complexes
- Advanced Thermoelectric Materials and Devices
- Vacuum and Plasma Arcs
- European Cultural and National Identity
Linköping University
2016-2025
Thinfilm (Sweden)
2013-2021
National University of Science and Technology
2016
Lund University
2009
Abstract The exploration of two-dimensional solids is an active area materials discovery. Research in this has given us structures spanning graphene to dichalcogenides, and more recently 2D transition metal carbides (MXenes). One the challenges now master ordering within atomic sheets. Herein, we present a top-down, high-yield, facile route for controlled introduction ordered divacancies MXenes. By designing parent 3D laminate, (Mo 2/3 Sc 1/3 ) 2 AlC, with in-plane chemical ordering, by...
Structural design on the atomic level can provide novel chemistries of hybrid MAX phases and their MXenes. Herein, density functional theory is used to predict phase stability quaternary i-MAX with in-plane chemical order a general chemistry (W2/3M21/3)2AC, where M2 = Sc, Y (W), A Al, Si, Ga, Ge, In, Sn. Of over 18 compositions probed, only two—with monoclinic C2/c structure—are predicted be stable: (W2/3Sc1/3)2AlC (W2/3Y1/3)2AlC indeed found exist. Selectively etching Al Sc/Y atoms from...
Herein, we report on the phase stabilities and crystal structures of two newly discovered ordered, quaternary MAX phases—Mo2TiAlC2 Mo2Ti2AlC3—synthesized by mixing heating different elemental powder mixtures mMo:(3-m)Ti:1.1Al:2C with 1.5 ≤ m 2.2 2Mo: 2Ti:1.1Al:2.7C to 1600 °C for 4 h under Ar flow. In general, ≥ 2 an ordered 312 phase, (Mo2Ti)AlC2, was majority phase; < 2, 413 (Mo2Ti2)AlC3, major product. The actual chemistries determined from X-ray photoelectron spectroscopy (XPS)...
Boridene: a 2D boride A range of two-dimensional (2D) materials, including graphene and hexagonal boron nitride, have been synthesized studied because the unusual properties that occur when one dimension becomes very small. MXenes are family materials made layers inorganic transition metal carbides nitrides few atoms thick manufactured by selective etching. Attempts to make similar boridene challenging reactive nature phases parent tend dissolve rather than selectively etch. Zhou et al . in...
The enigma of MAX phases and their hybrids prevails. We probe transition metal (M) alloying in for size, electronegativity, electron configuration, discover ordering these hybrids, namely, (V2/3Zr1/3)2AlC (Mo2/3Y1/3)2AlC. Predictive theory verifying materials synthesis, including a judicious choice M from groups III to VI periods 4 5, indicate potentially large family thermodynamically stable phases, with Kagomé-like in-plane chemical ordering, incorporation elements previously not known the...
The MAX phases are a class of nanolaminated materials composed an early transition-metal (M), A-group element (A) and C, N, B and/or P (X). Progress in phase research recent years has increased their number from the original 50 or so, to more than 300 phases. Since half 342 have been discovered after 2018, overview progress made field is timely. Currently, 28 M elements, A 6 X elements incorporated phases, alloys included. We further categorize based on synthesis route used make them; if via...
MXenes are two-dimensional (2D) transition metal carbides, nitrides, and carbonitrides typically synthesized from layered MAX-phase precursors. With over 50 experimentally reported a near-infinite number of possible chemistries, make up the fastest-growing family 2D materials. They offer wide range properties, which can be altered by their chemistry (M, X) layers in structure, ranging two M2XTx to five M5X4Tx. Only one M5X4 MXene, Mo4VC4, has been reported. Herein, we report synthesis...
We have developed a systematic method to investigate the phase stability of ${M}_{n+1}A{X}_{n}$ phases, here applied for $M=\text{Sc}$, Ti, V, Cr, or Mn, $A=\text{Al}$, and $X=\text{C}$ N. Through linear optimization procedure including all known competing we identify set most competitive phases $n=1--3$ in each system. Our calculations completely reproduce experimental occurrences stable $MAX$ phases. also suggest an explanation trend as transition metal is changed across $3d$ series both...
The first experimental realization of a magnetic ${M}_{n+1}A{X}_{n}$ (MAX) phase, $({\mathrm{Cr}}_{0.75}{\mathrm{Mn}}_{0.25}{)}_{2}\mathrm{GeC}$, is presented, synthesized as heteroepitaxial single crystal thin film, exhibiting excellent structural quality. This self-organized atomic laminate based on the well-known ${\mathrm{Cr}}_{2}\mathrm{GeC}$, with Mn, new element in MAX phase research, substituting Cr. compound was predicted using first-principles calculations, from which variety...
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With increased chemical diversity and structural complexity comes the opportunities for innovative materials possessing advantageous properties. Herein, we combine predictive first-principles calculations with experimental synthesis, to explore origin of formation atomically laminated i-MAX phases. By probing (Mo2/3 M1/32)2 AC (where M2 = Sc, Y A Al, Ga, In, Si, Ge, In), predict seven stable phases, five which should have a retained stability at high temperatures. (Mo2/3Sc1/3)2GaC...
In 2017, we discovered quaternary i-MAX phases—atomically layered solids, where M is an early transition metal, A group element, and X C—with a (M12/3M21/3)2AC chemistry, the M1 M2 atoms are in-plane ordered. Herein, report discovery of class magnetic phases in which bilayers quasi-2D frustrated triangular lattice overlay Mo honeycomb arrangement Al Kagomé lattice. The chemistry this family (Mo2/3RE1/3)2AlC, rare-earth, RE, elements Ce, Pr, Nd, Sm, Gd, Tb, Dy, Ho, Er, Tm, Lu. properties were...
All atomically laminated MAB phases (M = transition metal, A A-group element, and B boron) exhibit orthorhombic or tetragonal symmetry, with the only exception being hexagonal Ti2InB2. Inspired by recent discovery of chemically ordered carbides, i-MAX phases, we perform an extensive first-principles study to explore chemical ordering upon metal alloying M2AlB2 from groups 3 9) in symmetry. Fifteen stable novel in-plane are identified, coined i-MAB, along 16 disordered alloys. The predictions...
In this work we systematically explore a class of atomically laminated materials, Mn+1AXn (MAX) phases upon alloying between two transition metals, M' and M'', from groups III to VI (Sc, Y, Ti, Zr, Hf, V, Nb, Ta, Cr, Mo, W). The materials investigated focus on so called o-MAX with out-of-plane chemical ordering their disordered counterparts, for A = Al X C. Through use predictive phase stability calculations, confirm all experimentally known date, also suggest range stable ordered...
The phase stability of ${\text{Ti}}_{2}\text{AlC}$ upon oxygen incorporation has been studied by means first-principles calculations. Recent experimental observations this so-called MAX ($M=\text{early}$ transition metal, $A=\text{A}$-group element, and $X=\text{C}$ or N) show that the characteristic nanolaminated structure is retained incorporation, with strong indications O substituting for C. Therefore, a solid solution C on carbon sublattice simulated special quasirandom method. Through...
We present an ab initio theoretical analysis of the temperature-dependent stability inherently nanolaminated (Cr${}_{1\ensuremath{-}x}$Mn${}_{x}$)${}_{2}$AlC. The results indicate energetic over composition range $x$ $=$ 0.0 to 0.5 for temperatures \ensuremath{\ge}600 K. Corresponding thin film compounds were grown by magnetron sputtering from four elemental targets. X-ray diffraction in combination with analytical transmission electron microscopy, including energy-loss spectroscopy and...
The stability of chemically ordered and disordered quaternary atomic laminates with highly structures are predicted to be stable at typical synthesis temperatures <italic>T</italic><sub>synthesis</sub> for TiM<sub>2</sub>AlC<sub>2</sub> (M = Cr, Mo, W) Ti<sub>2</sub>M<sub>2</sub>AlC<sub>3</sub> when < <italic>T</italic><sub>disorder</sub>.
The ${M}_{n+1}$$A{X}_{n}$ (MAX) phases are nanolaminated compounds with a unique combination of metallic and ceramic properties, not yet including magnetism. We carry out systematic theoretical study potential magnetic MAX predict the existence stable (Cr${}_{1\ensuremath{-}x}$Mn${}_{x}$)${}_{2}$AlC alloys. show that in this system ferromagnetically ordered Mn layers exchange coupled via nearly nonmagnetic Cr layers, forming an inherent structure atomic-thin multilayers, degree disorder...
Since the advent of theoretical materials science some 60 years ago, there has been a drive to predict and design new in silicio. Mathematical optimization procedures determine phase stability can be generally applicable complex ternary or higher-order systems where diagrams binary constituents are sufficiently known. Here, we employ simplex-optimization procedure compounds Nb-Ge-C system. Our results show that hypothetical ${\mathrm{Nb}}_{2}\mathrm{GeC}$ is stable, excludes all reasonably...
Guided by predictive theory, a new compound with chemical composition (Cr2/3Zr1/3)2AlC was synthesized hot pressing of Cr, ZrH2, Al, and C mixtures at 1300 °C. The crystal structure is monoclinic space group C2/ c displays in-plane order in the metal layers, so-called i-MAX phase. Quantitative analyses confirmed that primary phase had stoichiometry, secondary Cr2AlC, AlZrC2, ZrC phases small amount Al-Cr intermetallics. A theoretical evaluation magnetic performed, indicating an...