Related papers: Examining composition-dependent radiation response…
The compositional dependence of the lowest direct and indirect band gaps in $\text{Ge}_{1-y}\text{Sn}_{y}$ has been determined from room-temperature photoluminescence measurements. This technique is particularly attractive for a comparison…
Tailoring and improving material properties by alloying is a long-known and used concept. Recent research has demonstrated the potential of ab initio calculations in understanding the material properties at the nanoscale. Here we present a…
Strong compositional-dependent elastic properties have been observed theoretically and experimentally in Ti$_{1-x}$Al$_x$ N alloys. The elastic constant, C$_{11}$, changes by more than 50% depending on the Al-content. Increasing the…
Electronic structure of zinc blende AlN(1-x)$Px alloy has been calculated from first principles. Structural optimisation has been performed within the framework of LDA and the band-gaps calculated with the modified Becke-Jonson (MBJLDA)…
Ga$_2$O$_3$ and (Al$_x$Ga$_{1-x}$)$_2$O$_3$ alloys are promising materials for solar-blind UV photodetectors and high-power transistors. Basic key parameters in the device design, such as band gap variation with alloy composition and band…
We report on an XPS study of AlN thin films grown on Si(100) substrates by ion beam sputter deposition (IBSD) in reactive assistance of N+/N2+ ions to unravel the compositional variation of their surface when deposited at different…
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principles. Taking Ti$_{1-x}$Al$_x$N alloy as a model system, we…
In this study structural and mechanical properties of a 1 um thick Al2O3 coating, deposited on 316L stainless steel by Pulsed Laser Deposition (PLD), subjected to high energy ion irradiation were assessed. Mechanical properties of pristine…
Although polymers are widely used in laser-irradiation research, their microscopic response to high-intensity ultrafast XUV or X-ray irradiation is still largely unknown. Here we comparatively study homologous series of alkenes. XTANT-3…
Ab initio molecular-dynamics simulations have been used to investigate the structure, dynamics and electronic properties of the liquid alloy Ag(1-x)Se(x) at 1350 K and at the three compositions x=0.33, 0.42 and 0.65. The calculations are…
Segregation to defects, in particular to grain boundaries (GBs), is an unavoidable phenomenon leading to changed material behavior over time. With the increase of available computational power, unbiased quantum-mechanical predictions of…
The article presents the results of corrosion-fatigue tests of industrial Al-Mg alloys were conducted in air and in a 3% NaCl aqueous solution. Fatigue curves can be characterized using the Basquin equation and the plastic deformation model…
High-entropy alloys (HEAs) composed of multiple principal elements have been shown to offer improved radiation resistance over their elemental or dilute-solution counterparts. Using NiCoFeCrMn HEA as a model, here we introduce carbon and…
Growth of catalyst-free AlxGa1-xN (0.15<x<0.50)/GaN nanowires by plasma assisted molecular beam epitaxy is thoroughly structural and chemical analyzed by using transmission electron microscopy related techniques. We found that well-defined…
One of the challenges in fusion reactors is the discovery of plasma facing materials capable of withstanding extreme conditions, such as radiation damage and high heat flux. Development of fusion materials can be a daunting task since vast…
The phonon mode parameters and anisotropic mid-infrared dielectric function tensor components of high- Al-content Al$_x$Ga$_{1-x}$N alloys in dependence of the Al content $x$ are precisely determined from mid-infrared spectroscopic…
We use a high-temperature chemical network to derive the molecular abundances in axisymmetric accretion disk models around active galactic nuclei (AGNs) within 100 pc using simple radial and vertical density and temperature distributions…
Using an atomistic first principles approach, we investigate the band offset of the GaAs/AlxGa1-xAs heterojunctions for the entire range of the Al doping concentration 0<x<=1. We apply the coherent potential approach to handle the…
Understanding the generation and evolution of defects induced in matter by ion irradiation is of fundamental importance to estimate the degradation of functional properties of materials. Computational approaches used in dierent communities,…
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer…