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11

I don't think it's ideal, but there is the term "base metal". There are various definitions for what is considered a base metal, but the main noble (or precious) metals are always excluded. Some definitions also exclude ferrous metals. Unfortunately, this variation in meaning means it might be better to just say "non-ferrous, non-noble", ...


8

I assume that you want to model how the oxygen atom migrates or diffuses in the interstitial region of Ni-based metal. With the LAMMPS package, you are trying to solve this problem with classical molecular dynamics. How to interatomic potentials is important but kind of tricky. However, you can use the Nudged Elastic Band (NEB) method to find the migration ...


5

A band can either be expressed as a linear combination of plane waves, or as a linear combination of atomic orbitals. By asserting that the color of gold can be explained by relativistic shifts of atomic orbitals, one have implicitly expanded the conduction band wavefunctions into a linear combination of atomic orbitals. Then it follows easily that if an ...


4

The work function is surface-dependent, and sensitive to surface reconstructions and passivation, amongst other things. The Fermi level of the infinite bulk material would be a rather crude proxy for the workfunction. You also need to be aware that the Fermi level as computed in most periodic DFT codes is calculated with respect to an arbitrary ...


4

Not only do I agree with the comments by TheSimpliFire, S R Maiti, and wzkchem5, that there is likely no word for this in English; I'll also go as far as to say that even the German word you suggested does not precisely fit your description of being "non-ferrous and non-noble". "Buntmetalle" just means "colorful metals". The ...


3

Lets start with some data from Optical Transmission in Thin Metal Films where they deposited a range of metals on glass and measured their transmission. Sticking with their data on the noble metals, they see pretty much what one would expect - some changes in shape as the film thickness goes from 0.5 to 4nm of gold, coupled with the clear emergence of the ...


2

In order to visualize structures in VESTA, you need a file with the crystal or molecular structure. This files are very difficult to created by hand. The near structure I found in the ICSD database was for $\ce{Pd_{0.74}Au_{0.08}Si_{0.18}}$. The CIF file is bellow: #(C) 2020 by FIZ Karlsruhe - Leibniz Institute for Information Infrastructure. All rights ...


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