相关论文: High-entropy ceramic thin films; A case study on t…
We explore a material design strategy to optimize the thermoelectric power factor. The approach is based on screening the band structure changes upon a controlled volume change. The methodology is applied to the binary silicides and…
Energy efficiency is motivating the search for new high-temperature metals. Some new body-centered-cubic random multicomponent "high entropy alloys (HEAs)" based on refractory elements (Cr-Mo-Nb-Ta-V-W-Hf-Ti-Zr) possess exceptional…
Epitaxial titanium diboride thin films have been deposited on sapphire substrates by Pulsed Laser Ablation technique. Structural properties of the films have been studied during the growth by Reflection High Energy Electron Diffraction…
Using density functional theory, we determine parameters of tight-binding Hamiltonians for a variety of Fabre charge transfer salts, focusing in particular on the effects of temperature and pressure. Besides relying on previously published…
Previous Zernike phase-plates, for transmission-electron-microscopy (TEM) have always been made out of carbon. A critical constraint on those phase-plates is their fast degradation during use. Here, a Zernike phase-plate consisting out of…
High entropy alloys (HEAs) are the new class of materials with an attractive combination of tunable mechanical and physicochemical properties. They crystallize mainly in cubic structures, however, for practical applications, HEAs with…
Classical hard spheres crystallize at equilibrium at high enough density. Crystals made up of stackings of 2-dimensional hexagonal close-packed layers (e.g. fcc, hcp, etc.) differ in entropy by only about $10^{-3}k_B$ per sphere (all…
Titanium nitride (TiN) presents superior electrical conductivity with mechanical and chemical stability and compatibility with the semiconductor fabrication process. Here, we fabricated epitaxial and polycrystalline TiN (111) thin films on…
Rhenium diboride is a recently recognized ultra-incompressible superhard material. Here we report the electronic (e), phonon (p), e-p coupling and thermal properties of ReB$_2$ from first-principles density-functional theory (DFT)…
We perform kinetic Monte Carlo simulations of a distinguishable-particle lattice model of structural glasses with random particle interactions. By varying the interaction distribution and the average particle hopping energy barrier, we…
Elemental rare-earth metals provide a playground for studying novel electron correlation effects and complex magnetism. However, ab initio simulations of these systems remain challenging. Here, we employ fully charge self-consistent density…
Low-cost transition metal high-entropy nanoalloys are emerging as sustainable alternatives to platinum group electrocatalysts. Synthesis conditions of single-phase solid solutions can alter phase stability, causing surface composition…
High-entropy oxides (HEOs) offer a unique platform for exploring the thermodynamic interaction between configurational entropy and enthalpy in stabilizing complex solid solutions. In this study, a series of rock-salt structured oxides with…
The binary alloy of titanium-tungsten (TiW) is an established diffusion barrier in high-power semiconductor devices, owing to its ability to suppress the diffusion of copper from the metallisation scheme into the surrounding silicon…
Transition metal oxides are promising candidates for thermoelectric applications, because they are stable at high temperature and because strong electronic correlations can generate large Seebeck coefficients, but their thermoelectric power…
In this work, Ni50Al50 alloy is taken into consideration as potential brazing material for joining ZrB2 ultra-high temperature ceramic. The results of experimental study on high temperature interfacial phenomena between molten binary…
Dielectric barrier discharges (DBDs) are commonly used to generate cold plasmas at atmospheric pressure. Whatever their configuration (tubular or planar), the presence of a dielectric barrier is mandatory to prevent too much charge build up…
The investigation of devitrification in thermally annealed nanodimensional glassy alloy thin films provides a comprehensive understanding of their thermal stability, which can be used to explore potential applications. The amorphous to…
Besides the chemical constituents, it is the lattice geometry that controls the most important material properties. In many interesting compounds, the arrangement of elements leads to pronounced anisotropies, which reflect into a varying…
The single layer of Zirconium pentatelluride (ZrTe5) has been predicted to be a large-gap two-dimensional (2D) topological insulator, which has attracted particular attention in the topological phase transitions and potential device…