相关论文: Experimental and DFT investigation of (Cr,Ti)3AlC2…
The term "MAX phase" refers to a very interesting and important class of layered ternary transition-metal carbides and nitrides with a novel combination of both metal and ceramic-like properties that have made these materials highly…
The quest towards expansion of the MAX design space has been accelerated with the recent discovery of several solid solution and ordered phases involving at least two MAX end members. Going beyond the nominal MAX compounds enables not only…
Finding a suitable material for hydrogen storage at ambient atmospheric conditions is challenging for material scientists and chemists. In this work, using a first principles based cluster expansion approach, the hydrogen storage capacity…
Boron and Silicon site occupancies of the T2 phase in the Cr-Si-B system were investigated experimentally and by first-principles electronic-structure calculations within the scope of the Density Functional Theory (DFT). A sample with…
Herein we report on the synthesis of a metastable (Cr,Y)2AlC MAX phase solid solution by co-sputtering from a composite Cr-Al-C and elemental Y target, at room temperature, followed by annealing. While direct high-temperature synthesis…
MAX phases have great potential under demands of both high-temperature and high-stress performance, with their mixed atomic bonding producing the temperature and oxidation resistance of ceramics with the mechanical resilience of metals.…
Herein we report on the reactivity between palladium, Pd, and the MAX phases, Ti${_2}$AlC, Ti${_3}$AlC${_2}$, Ti${_3}$SiC${_2}$ and Cr${_2}$AlC. Diffusion couples of Pd/MAX were heated to 900 {\deg}C under uniaxial stress of ~20 MPa for 2,…
The stability of Cr, V, Al carbide MAX phases, materials of interest for a variety of magnetic as well as high temperature applications, has been studied using density-functional-theory first-principles calculations. The enthalpy of mixing…
MAX phases are nanolaminated ternary materials that combine metallic and ceramic properties. Currently, the A-site elements replacement in traditional ones by later transition-metals opens a door to explore new types of MAX phases. In this…
Ab-initio density functional theory (DFT) calculations of the relative stability of anatase and rutile polymorphs of TiO2 were carried using all-electron atomic orbitals methods with local density approximation (LDA). The rutile phase…
In the present study we employed density functional theory calculations to investigate the mechanical behavior, bonding nature and defect processes of the new ordered MAX phase Mo2ScAlC2. The mechanical stability of the compound is verified…
A theoretical study of Mo2TiAlC2 compound belonging to the MAX phases has been performed by using the firstprinciples pseudopotential plane-wave method within the generalized gradient approximation. We have calculated the structural,…
This work reports on sputter depositions carried out from a compound (Ti,Zr)2AlC target, whereupon Al-containing (Ti,Zr)C thin films (30-40 nm in thickness) were deposited on MgO(111) and Al2O3(0001) substrates at temperatures ranging…
The physical properties and their pressure dependence of recently synthesized Ti2AlX (X = B, C, and N) MAX phases are investigated for the very first time applying density functional theory (DFT).
Ab intio calculations were done to investigate the structural, elastic, electronic and optical properties of the Cd-containing theoretically predicted MAX phase, Ti2CdN, in comparison with the isostructural and already synthesized phase,…
Using ab initio Density Functional Theory (DFT) calculations, we investigate the electronic structure, phase stability, and magnetic properties of equiatomic binary alloys between Al and 3d magnetic transition elements (Cr, Mn, Fe, Co, and…
The chemical bonding within the transition-metal carbide materials MAX phase Ti3AlC2 and MXene Ti3C2Tx is investigated by X-ray absorption near-edge structure (XANES) and extended X-ray absorption fine structure (EXAFS) spectroscopies. MAX…
It is well known that pressure causes profound changes in the properties of atoms and chemical bonding, leading to the formation of many unusual materials. Here we systematically explore all stable calcium carbides at pressures from ambient…
The mechanical properties of layered, hexagonal-structured MAX phases often show the combined merits of metals and ceramics, making them promising material candidates for safety critical applications. While their unique mechanical…
Co-based superalloys in the Co-Al-W system exhibit coherent L12 Co3(Al,W) \gamma' precipitates in an fcc Co \gamma matrix, analogous to Ni3Al in Ni-based systems. Unlike Ni3Al however, experimental observations of Co3(Al,W) suggest that it…