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11 votes
Accepted

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
Accepted

How would you report the lattice parameters of an alloy, modelled using a supercell

By making a supercell and modifying it in some way, you are creating an entirely new structure which you hope can give you some insight by being compared to the original structure. Any of the ...
Brandon Bocklund's user avatar
6 votes

Finite temperature crystal structure prediction

The static energy at 0K is usually the major component of the free energy (at least for crystalline substances at moderate temperatures). So I will proceed first a search based on static energy (using ...
Claudio's user avatar
  • 413
5 votes

Calculation of ionization energy for an alloy

Ionization energy is more appropriate for isolated atoms, you want the workfunction or ionization potential of your alloy surface. You calculate this usually from slab calculations because there is ...
Rogério Gouvêa's user avatar
4 votes

How to do a proper relaxation of the multicomponent structure?

A few things: If you start with your supercell of pure bcc Ti, the spacegroup symmetry will be Im-3m, as expected. As soon as you replace one or a few atoms of Ti with Nb, or any different species, ...
Brandon Bocklund's user avatar
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
4 votes

How to calculate t-zero temperature using Thermo-Calc- Python (TCPython) for multiple alloys?

I have faced a similar issue and it seems that something happens while calling calculate(). I think it may be because when you use the same single equilibrium calculation for determining the Gibbs ...
Achintya Patra's user avatar
4 votes

Special quasirandom structures vs virtual crystal approach

For special quasirandom structures, the main advantage is that treating the atoms explictly allows the cell shape and ionic positions to be relaxed, capturing local atomic distortions which play a ...
Brandon Bocklund's user avatar
3 votes
Accepted

Martensitic transformation, start and finish temperatures

This seems to be a typo in the paper. As they mention in the introduction, austenite is the "hot" phase of this compound, so it should form on heating martensite. In their experiments, they ...
Tyberius's user avatar
  • 15.5k
3 votes

What kind of information can be extracted from alloy microstructure images converted to Fourier space?

General Info As far as I understand you're taking a Fourier Transform of an image. In your case, that image corresponds to that of a microstructure alloy. So basically in 2D-Fourier transforms we are ...
Anoop A Nair's user avatar
  • 4,496
2 votes

Converging the potential of a dilute binary alloy system using the Coherent Potential Approximation. What troubleshooting options could I take?

I managed to get the converged U$_{0.01}$Cu$_{0.99}$ potential by converging a pure Uranium potential in a Cu lattice. Then by increasing the concentration of Cu and using the old converged potential ...
LUPHYS's user avatar
  • 291
2 votes
Accepted

Is the Broyden's algorithm sufficient to obtain the crystal structure of a hypothetical alloy, or should something else be used?

BFGS is a local minimization method - it will find you the closest minimum to your starting structure - whereas finding the crystal structure is a global optimization problem: what is the structure ...
Susi Lehtola's user avatar
  • 19.7k
1 vote

How to check stability of high entropy alloys

You have to use the Calphad method and take into account all possible phases that can be formed with the elements you have in your HEA material. There are several HEA databases for Calphad ...
Bo Sundman's user avatar

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