Questions tagged [metals]

Questions about metals.

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5
votes
1answer
56 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 ...
11
votes
2answers
1k views

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),...
8
votes
2answers
113 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 ...
6
votes
0answers
73 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{...
5
votes
0answers
45 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 ...
6
votes
1answer
48 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.
11
votes
1answer
63 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 ...
11
votes
1answer
147 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 ...
17
votes
1answer
166 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 ...