Questions tagged [metals]

Questions about metals.

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Can a material be a conductor in one direction and a semiconductor in another direction?

I know that semiconductors have a band gap, and conductors have bands that cross the Fermi level. However, can a material have a band gap for certain $\vec k$ regions but bands cross the Fermi level ...
Vladislav Gladkikh's user avatar
3 votes
1 answer
200 views

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

I have run into a particular problem while trying to automate my input file generation for ORCA calculations. Apparently, I either do not fully understand how SMILES strings work, or I am demanding ...
J.Doe's user avatar
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4 votes
1 answer
76 views

Any software that can model eddy currents?

Is there any software on metals that can predicts orbital or induced currents in metals in the presence of a magnetic field or electromagnetic waves?
Jellium mind's user avatar
2 votes
1 answer
44 views

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

Cross-posted on Physics.SE. It makes sense that something like grain-oriented electrical steel would have good magnetic properties (e.g., magnetic permeability). I'm envisioning magnetic field lines ...
artist_and_not_EE_by_training's user avatar
7 votes
1 answer
189 views

Calculating Te chemical shifts with Gaussian

I am trying to calculate chemical shifts for Tellurium in an organotellurium compound with Gaussian16 but the calculated values do not match experimental values at all. I know that NMR calculation ...
C_Swann22's user avatar
  • 573
3 votes
1 answer
70 views

What is the artifact of the Pt valence density referred to in example04 of the Environ module?

I am trying to model a metal oxide system with an adsorbate in Quantum Espresso with the Environ module. For this, I am following an example from the module itself, example04 which shows how to use ...
ansonthms's user avatar
  • 921
4 votes
0 answers
64 views

Basic principles (and vocabulary) necessary to begin modeling the rate of atom surface diffusion and thermal planarization of ground metal surfaces?

Background: Surface science experiments very often start with atomically smooth crystal surfaces as substrates. After one experiment ends the surface is sputter cleaned with cycles of keV energy argon ...
uhoh's user avatar
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4 votes
2 answers
140 views

Continuous Coordination Number Definition

I am interested in quantifying the coordination number of some atoms in metals and am curious what approaches to defining a coordination number are possible for an atom. In particular, I am curious ...
Tristan Maxson's user avatar
6 votes
1 answer
139 views

Are there any available tools to implement Jellium models?

I want to solve a Jellium-DFT like problem. Does any of the self-consistent/DFT software packages available allow to solve for the case of a Jellium configuration (no lattice)? If not I would like to ...
Jellium mind's user avatar
5 votes
0 answers
88 views

"Failed" running DDEC6 Atomic Charge when using Palladium (Pd) cluster model [closed]

I have a problem with running DDEC6 when I used Palladium (Pd) cluster, the main issue was that there were no DDEC6_even_templered_net_atomic_charges.xyz files came ...
Paratee's user avatar
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5 votes
1 answer
703 views

Smearing values for different codes

I am using Quantum Espresso along with a different code, I am performing calculations on Platinum bulk. After choosing the "cold" smearing (which I read is a good choice for metals) with a ...
Okano's user avatar
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11 votes
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Is there any specific name for non-ferrous metals which are not noble metals?

In German there is the name "Buntmetalle" which means "colorful metals" for non-ferrous metals which are also not noble metals: Cadmium (Cd), Cobalt (Co), Copper (Cu), Nickel (Ni),...
Negarin's user avatar
  • 175
8 votes
2 answers
226 views

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

@JohnCuster's answer to Why is gold golden? is based on the band structure of the delocalized conduction electrons in gold, whereas other answers there tend to support the "Gold is gold due to ...
uhoh's user avatar
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6 votes
0 answers
167 views

What will be the cohesive energy of an alloy in LAMMPS? [closed]

The cohesive energy of a pure material is generally termed as the energy of a unit cell divided by the number of atoms. what will be cohesive energy of an alloy in LAMMPS? I am running LAMMPS for $\ce{...
Pranav kumar's user avatar
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5 votes
0 answers
48 views

A doubt about extended dislocation [closed]

I wonder why this phenomenon occurs: "Unlike unextended screw dislocations, the extended screw dislocations define a specific slip plane, the {111} plane of the fault and it will be constrained ...
user586228's user avatar
6 votes
1 answer
91 views

Generating glass nanocomposite structure in VESTA

I want to draw Pd(75)Au(5)Si(20) metallic glass nanocomposite. How to draw exact this metallic glass nanocomposite.
Kibria Shabbir's user avatar
11 votes
1 answer
104 views

Modelling nitrogen interstitial barrier to oxygen diffusion in metals

I want to study the effect of nitrogen interstitials on oxygen diffusion in metals and vice-versa. Would you suggest MSD calculations in LAMMPS to be a viable method for this? There aren't many ...
Dr.Viper's user avatar
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11 votes
1 answer
231 views

Are there any other options beyond increasing the k-sampling and the number of unoccupied bands, to achieve better results?

I am trying to determine the optical properties of bulk Aluminium and related alloys using Quantum ESPRESSO. I am using both the epsilon.x and the simple.x modules to get wavelength-dependent ...
Anibal Bezerra's user avatar
17 votes
1 answer
268 views

Fermi level change in surfaces with adsorbed molecules

In a DFT standard calculation of a solid 3D material (i.e. bulk metal), one of the properties that can be obtained is the Fermi level $E_F$. This feature is related with the required work to add an ...
SalvaCardona's user avatar
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