Related papers: Elucidating Interfacial Dynamics of Ti-Al Systems …
We investigate the chemical composition and adhesion of chemical vapour deposited thin-film alumina on TiC using and extending a recently proposed nonequilibrium method of ab initio thermodynamics of deposition growth (AIT-DG) [Rohrer J and…
In recent years, a lot of effort has been devoted to the quest for experimental realizations of Kitaev interactions in spin systems. Recently, many materials have been synthesized which seem to realize extended Kitaev models, where Kitaev…
Extensive first principles calculations are carried out to investigate gold-promoted TiO2(110) surfaces in terms of structure optimizations, electronic structure analyses, ab initio thermodynamics calculations of surface phase diagrams, and…
Ultrafine-grained aluminum alloys offer interesting multifunctional properties with a combination of high strength, low electrical resistivity, and low density. However, due to thermally induced grain coarsening, they typically suffer from…
Hyperbolic metamaterials show exceptional optical properties, such as near-perfect broadband absorption, due to their geometrically-engineered optical anisotropy. Many of their proposed applications, such as thermophotovoltaics or radiative…
Atomic Layer Deposition (ALD) is a promising technique for growing ultrathin, pristine dielectrics on metal substrates, which is essential to many electronic devices. Tunnel junctions are an excellent example which require a leak-free,…
The effect of sintering regimes on the density, microstructure parameters, and mechanical properties of Al2O3 and Al2O3 + 0.25%MgO ceramics has been investigated. The ceramics were sintered in three regimes: Regime I - heating at a constant…
Computational study of molecules and materials from first principles is a cornerstone of physics, chemistry, and materials science, but limited by the cost of accurate and precise simulations. In settings involving many simulations, machine…
Ti$_3$C$_2$T$_x$ is a leading compound within the MXenes family and can find host in widespread applications. It is synthesized by selectively etching layers from the Ti$_3$AlC$_2$ precursor, and this process typically introduces surface…
There are still debates regarding the mechanisms that lead to hot cracking in parts build by additive manufacturing (AM) of non-weldable Ni-based superalloys. This lack of in-depth understanding of the root causes of hot cracking is an…
This is the second paper in a series where we study the influence of transport processes on the chemical evolution of protoplanetary disks. Our analysis is based on a flared alpha-model of the DM Tau system, coupled to a large gas-grain…
The ability to design synthesis processes that are out of equilibrium has opened the possibility of creating nanomaterials with remarkable physico-chemical properties, choosing from a much richer palette of possible atomic architectures…
One of the most promising acceptor precursors for atomic-precision $\delta$-doping of silicon is BCl$_3$. The chemical pathway, and the resulting kinetics, through which BCl$_3$ adsorbs and dissociates on silicon, however, has only been…
The bulk and surface dynamics of Cu50Zr50 metallic glass were studied using classical molecular dynamics (MD) simulations. As the alloy undergoes cooling, it passes through liquid, supercooled, and glassy states. While bulk dynamics showed…
Engineering liquid metal alloys offers a transformative pathway for plasma-facing components (PFC) by enabling chemically tailored surfaces that can simultaneously optimize plasma-material interactions, reduce divertor heat flux, and…
Despite the significant application potential of laser powder bed fusion (L-PBF) processed Ti-6Al-4V components, a detailed understanding of their deformation mechanisms remains limited. This study investigates the deformation behavior of…
Active learning (AL) can drastically accelerate materials discovery; its power has been shown in various classes of materials and target properties. Prior efforts have used machine learning models for the optimal selection of physical…
The amorphous-to-crystalline transition in Al(1.0%wtSi)/Zr and Al(Pure)/Zr multilayers grown by direct-current magnetron sputtering system has been characterized over a range of Al layer thicknesses (1.0-5.0 nm) by using a series of…
A combination of experimental techniques and molecular dynamics (MD) computer simulation is used to investigate the diffusion dynamics in Al80Ni20 melts. Experimentally, the self-diffusion coefficient of Ni is measured by the long-capillary…
Thin films of Topological insulators (TIs) coupled with ferromagnets (FMs) are excellent candidates for energy-efficient spintronics devices. Here, the effect of crystalline structural disorder of TI on interfacial and magnetic properties…