Hydrogen, Oxygen, and Lead Adsorbates on AlCo(100): Accurate Potential Energy Surfaces at Low Computational Cost by Machine Learning and DFT-Based Data.

Intermetallic compounds are promising materials in numerous fields, especially those involving surface interactions, such as catalysis. A key factor to investigate their surface properties lies in adsorption energy maps, typically built using first-principles approaches. However, exploring the adsorption energy landscapes of intermetallic compounds can be cumbersome, usually requiring huge computational resources.

Intermetallics with sp-d orbital hybridisation: morphologies, stabilities and work functions of In-Pd particles at the nanoscale.

The field of intermetallic catalysts, alloying a p-block and a transition metal to form a pM-TM bimetallic alloy, is experiencing robust growth, emerging as a vibrant frontier in catalysis research. Although such materials are increasingly used in the form of nanoparticles, a precise description of their atomic arrangements at the nanoscale remains scarce. Based on the In-Pd binary as a typical pM-TM system, we performed density functional theory calculations to investigate the morphologies, relative stabilities and electronic properties of 24 Å and 36 Å nanoparticles built from the InPd, InPd and InPd compounds.

Bringing ultimate depth to scanning tunnelling microscopy: deep subsurface vision of buried nano-objects in metals.

A method for subsurface visualization and characterization of hidden subsurface nano-structures based on scanning tunelling microscopy/spectroscopy (STM/STS) has been developed. Nano-objects buried under a metal surface up to several tens of nanometers can be visualized through the metal surface and characterized with STM without destroying the sample. This non-destructive method exploits quantum well (QW) states formed by partial electron confinement between the surface and buried nano-objects.

Revealing the Epitaxial Interface between AlFe and AlFe Enabling Atomic Al Interdiffusion.

Steel is the most commonly manufactured material in the world. Its performances can be improved by hot-dip coating with the low weight aluminum metal. The structure of the Al∥Fe interface, which is known to contain a buffer layer made of complex intermetallic compounds such as AlFe and AlFe, is crucial for the properties.

X-ray photoelectron diffraction study of the approximant AlCo(001) quasicrystal.

The intermetallic AlCo is defined as a structurally complex material and is considered a low-order quasicrystalline approximant. A single crystal of AlCo(001) was obtained by the Czochralski method. The sample was characterized by X-ray photoelectron spectroscopy (XPS), low-energy electron diffraction (LEED), and X-ray photoelectron diffraction (PED).