Related papers: Ag-Cu alloy surfaces in an oxidizing environment: …
The atomic structure of the most stable reconstructed surface of cuprous oxide (Cu$_{2}$O)(111) surface has been a longstanding topic of debate. In this study, we develop on-the-fly machine-learned force fields (MLFFs) to systematically…
Using density-functional theory we assess the stability of bulk and surface oxides of the late 4d transition metals in a ``constrained equilibrium'' with a gas phase formed of O2 and CO. While the stability range of the most stable bulk…
The temperature driven segregation of Cr to the surface of the tungsten-based WCrY alloy is analysed with low energy ion scattering of He+ ions with an energy of 1 keV in the temperature range from room temperature to 1000 K. Due to the…
High traffic touch surfaces such as doorknobs, countertops, and handrails can be transmission points for the spread of pathogens, emphasizing the need to develop materials that actively self-sanitize. Metals are frequently used for these…
The surface functionalization of diamond has been extensively studied through a variety of techniques, such as oxidation. Several oxygen groups have been correspondingly detected on the oxidized diamond, such as COC (ester), CO (ketonic),…
While most of the experimental studies are dealing with partially oxidized metallic nanosolids, their behaviour is not well understood theoretically. To this end we utilized molecular dynamics simulation and charge-optimized many-body…
In recent years due to improvements in calculation methods and increased computer power, it has become possible to perform first-principles investigations for ``simple'' chemical reactions at surfaces. We have carried out such studies for…
We present X-ray photoelectron spectroscopy data which show that the chemisorbed oxygen previously observed to be on the surface of thin AlOx layers formed by room temperature thermal oxidation is bound by oxygen vacancies in the oxide.…
Our ab initio calculations of CO adsorption energies on low miller index (111), (100), stepped (211), and kinked (532) gold surfaces show a strong dependence on local coordination with a reduction in Au atom coordination leading to higher…
Stable and metastable metallic nanoparticles exhibit unique properties compared to the bulk, with potentially important applications for catalysis. This is in particular the case for the AgPt alloy that can exhibit the ordered L1$_1$…
In this paper, we study the elastic properties of the entropy-stabilized oxide (Mg, Co, Ni, Cu, Zn)O, using experimental and first principles techniques. Our measurements of the indentation modulus on grains with a wide range of…
First principles calculations of the O surfaces of Co-ZnO show that substitutional Co ions develop large magnetic moments which long-range coupling depends on their mutual distance. The local spin polarization induced at the O atoms is…
The segregation behavior of Cr in dilute Fe-Cr alloys is known to be anomalous since the main barrier for surface segregation of Cr in these alloys arises not from the topmost surface layer but from the subsurface layer where the solution…
X-ray reflectivity studies reveal atomic-level surface-segregation at the free surface of the eutectic Au71Sn29 liquid alloy. The surface-segregation extends up to three layers, in which the top layer is almost a pure monolayer of Sn, the…
The crystalline structures of superionic high temperature copper selenides Cu$_{2-x}$Se ($0 \le x \le 0.25$) produced by Mechanical Alloying were investigated using X-ray diffraction (XRD) technique. The measured XRD patterns showed the…
The search for effective methods to fabricate bulk single-phase quasicrystalline Al-Cu-Fe alloys is currently an important task. Crucial to solving this problem is to understand mechanisms of phase formation in this system. Here we study…
Surface alloying is shown to produce electronic states with a very large spin-splitting. We discuss the long range ordered bismuth/silver(111) surface alloy where an energy bands separation of up to one eV is achieved. Such strong…
We have studied the segregation of P and B impurities during oxidation of the Si(100) surface by means of combined static and dynamical first-principles simulations based on density functional theory. In the bare surface, dopants segregate…
We have calculated surface energies and surface magnetic order of various low-indexed surfaces of monoatomic Fe, Co, and Pt, and binary, ordered FePt, CoPt, and MnPt using density functional theory. Our results for the binary systems…
The electrochemical corrosion rate of Magnesium (Mg) and Mg alloys depends on the stability of the formed surface layer. Based on the Mg substrate, the oxide structure comprises a dense MgO/Mg(OH)2 mixture underneath a porous plate-like…