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11 votes
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Is there any specific name for non-ferrous metals which are not noble metals?

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. ...
Anyon's user avatar
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9 votes
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Modelling nitrogen interstitial barrier to oxygen diffusion in metals

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 ...
Jack's user avatar
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7 votes
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Calculating Te chemical shifts with Gaussian

def2-TZVP employs an effective core potential on Te, which describes the innermost 28 electrons only implicitly; this is almost certainly the cause of the problem. I am surprised the program even ...
Susi Lehtola's user avatar
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5 votes

Smearing values for different codes

The Fermi-Dirac function has a very long tail, so will tend to occupy states a long way above the Fermi level. This can mean that you need to include more conduction states in your calculation, in ...
Phil Hasnip's user avatar
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5 votes

Can the color of gold metal be reproduced by modeling only the conduction electron band structure, or do atomic absorption lines contribute?

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 ...
wzkchem5's user avatar
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5 votes
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Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?

After a few months working with Aluminum-based structures, I'm confident to respond to my own question. And the answer is NO. Keeping in mind that I'm using the IPA (independent particle approximation)...
Anibal Bezerra's user avatar
5 votes

Continuous Coordination Number Definition

Continuous coordination numbers are very commonly used in the enhanced sampling/free energy world, where they form the basis of different types of collective variables (e.g., coarse-grained reaction ...
Kristof Bal's user avatar
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5 votes

Continuous Coordination Number Definition

One can start with the definition of the usual, integer coordination number (which as the OP said is not a continuous function of the geometry), and smoothen its discontinuities. The (integer) ...
wzkchem5's user avatar
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4 votes
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What is the artifact of the Pt valence density referred to in example04 of the Environ module?

I saw your post on the google group. I guess you haven’t gotten a response there yet. So the problem stems from the fact that pseudopotentials don’t have core electrons. If you were to compute the ...
Stephen's user avatar
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4 votes
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Are there any available tools to implement Jellium models?

The GPAW density functional theory code has a jellium mode (tutorials here). There is, e.g., a JelliumSlab class, where the charge neutralizing jellium background does not extend over all space, but ...
Gianluca's user avatar
  • 356
4 votes
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Fermi level change in surfaces with adsorbed molecules

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 ...
Phil Hasnip's user avatar
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4 votes

Is there any specific name for non-ferrous metals which are not noble metals?

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 ...
Nike Dattani - No Free Time's user avatar
3 votes

Can the color of gold metal be reproduced by modeling only the conduction electron band structure, or do atomic absorption lines contribute?

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, ...
Jon Custer's user avatar
3 votes
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Can a material be a conductor in one direction and a semiconductor in another direction?

If I understand your question, the answer is yes. Really, the only requirement is anisotropy. Consider e.g. a half-filled 1d chain. It is metallic along the chain and insulating perpendicular to it. I ...
Tyler Sterling's user avatar
3 votes
Accepted

How to pre-optimize metal-organic complexes in RDKit using UFF?

Okay, there's a bunch to answer here, but I'll do my best. Take a look at the page for Tetraamminecopper(2+) sulfate on pubchem. The SMILES on there is incorrect and no geometry can be generated on ...
Geoff Hutchison's user avatar
2 votes

Any software that can model eddy currents?

I found couple of tools online. Here I collate the ones I think are relevant: MEMEP3Dtool: Three-dimensional (3D) electro-magnetic modeling tool for superconductors and normal conductors using the ...
Vandan Revanur's user avatar
2 votes

How is it possible for amorphous metal to have good magnetic properties with randomly arranged atoms?

Answer by Ján Lalinský that was accepted by OP on Physics.SE: "Amorphous means positions of atoms are random. But this still allows for aligned magnetic moments. Then for magnetization it does ...
2 votes

Generating glass nanocomposite structure in VESTA

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 ...
Camps's user avatar
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