Related papers: Mechanical behavior, bonding nature, and defect pr…
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,…
The topological Weyl semimetal MoTe2, in the orthorhombic phase, is an important system both from the point of view of fundamental physics and potential applications. In this study we have investigated the elastic, electronic, bonding and…
The elastic, thermodynamic, and optical properties of Mo_{2}TiAlC_{2} are investigated by first-principles calculations. Our results indicate that the a axis is stiffer than c axis within 0~100 GPa. Elastic constants calculations predict…
The structural, electronic, optical and thermodynamic properties of Mo2Ga2C are investigated using density functional theory (DFT) within the generalized gradient approximation (GGA). The optimized crystal structure is obtained and the…
212 MAX phase borides are new additions to the MAX phase family with enhanced thermo-mechanical properties. In this article, first-principles calculations have been carried out to explore the mechanical properties, Vickers hardness, elastic…
MAB phases are a new class of layered ternary materials that have already shown a number of outstanding properties. Here, we investigate defect evolution and radiation tolerance of two MAB phases, MoAlB and Fe2AlB2, using a combination of…
First principles pseudopotential calculations have been performed for the first time to investigate the phonon dispersion, thermodynamic and optical properties including charge density, Fermi surface, Mulliken population analysis,…
MAB phases (MABs) are atomically-thin laminates of ceramic/metallic-like layers, having made a breakthrough in the development of 2D materials. Though theoretically offering a vast chemical and phase space, relatively few MABs have yet been…
The structural, electronic, mechanical and thermodynamic properties of (Ti1-xMox)2AlC (0 < x < 0.20) were explored via density functional theory. The obtained lattice constants agree well with the experimental values. The electronic band…
We have studied the physical properties of M2InC (M = Zr, Hf and Ta) MAX phases ternary carbides using density functional theory (DFT) methodology. The structural, elastic and electronic properties are revisited (and found to be in good…
The effects of M atomic species mixing on the physical properties of newly synthesized MAX phase (Zr1-xTix)2AlC solid solutions have been studied by means of density functional theory (DFT) calculations. The lattice constants in good accord…
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 interaction between superconductivity and band topology can lead to various unconventional superconducting (SC) states, and represents a new frontier in condensed matter physics research. Recently, the transition metal dichalcogenide…
A new series of MAX family designated as 321 phases are recently reported with Nb3As2C, V3As2C, Nb3P2C and Ta3P2C. Most of the physical properties of these new MAX phase compounds are unexplored and the present study aims to investigate…
The frictional and wear performance of molybdenum disulfide (MoS2) is significantly influenced by its intrinsic arrangement of crystals or crystallinity. In this study, we investigate the effect of crystallinty on coefficient of friction…
Interface chemistry and defect formation in MoS2 thin films grown on single crystal substrates critically determine the electronic structure of MoS2 and thus can strongly modify material functionality relevant for many applications,…
Binary carbides demonstrate attractive set of physical properties that are suitable for numerous and diverse applications. In the present study, we have explored the structural properties, electronic structures, elastic constants, acoustic…
Layered molecular materials and especially MoS2 are already accepted as promising candidates for nanoelectronics. In contrast to the bulk material, the observed electron mobility in single-layer MoS2 is unexpectedly low. Here we reveal the…
An ab-initio investigation of structural parameters, elastic, electronic, thermodynamic and optical properties of MAX phases Nb2AC (A = S, Sn) has been carried out by the plane wave psedudopotential method based on density functional theory…
Solid solubility (SS) is one of the most important features of alloys, which is usually difficult to be largely tuned in the entire alloy concentrations by external approaches. Some alloys that were supposed to have promising physical…