Questions tagged [alloys]
Questions related to alloys.
10
questions
7
votes
1answer
59 views
Calculation of ionization energy for an alloy
How to calculate ionization energy for an alloy system (for eg. $\ce{Mg17Al12}$) using DFT?
4
votes
1answer
48 views
Martensitic transformation, start and finish temperatures
Searching about the microstructure of Cu-Ni-Zn alloys I came across this article (published 2017) which in its conclusion section says:
"It was observed that the starting and finishing ...
3
votes
1answer
72 views
How to do a proper relaxation of the multicomponent structure?
I have a beta Ti (Space Group 229) structure with 16 atoms, I prepared 15 disordered TiNb structures with 5 atoms of Nb. I did it using VASPKIT. However, before the ...
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),...
12
votes
1answer
169 views
Finite temperature crystal structure prediction
Crystal structure prediction codes like USPEX, use DFT calculated values of energy ($0$ K) to study the phase space (or potential energy surface or internal energy surface, I'm confused which is it). ...
11
votes
1answer
198 views
How would you report the lattice parameters of an alloy, modelled using a supercell
There is a whole lot of literature behind ab initio modelling of alloys with statistical site occupancies. These include VCA, SQS, CPA, supercell approach, etc. This question does not aim to compare ...
17
votes
1answer
91 views
Converging the potential of a dilute binary alloy system using the Coherent Potential Approximation. What troubleshooting options could I take?
I'm trying to converge a dilute fcc alloy consisting of Cu and U, with the Uranium concentration at 0.01% and the lattice parameter of Cu, using Hubert Ebert's Spin Polarized Relativistic Korringa-...
19
votes
2answers
247 views
Special quasirandom structures vs virtual crystal approach
What are the advantages and disadvantages in using special quasirandom structures (SQS) vs virtual-crystal approximation (VCA) to simulate electronic properties of disordered alloys?
You do not need ...
16
votes
1answer
233 views
How to calculate t-zero temperature using Thermo-Calc- Python (TCPython) for multiple alloys?
T-zero temperature is the temperature at which the Gibbs energies of two phases are equal. Here, I wish to find the temperature at which FCC and BCC have same Gibbs energy. Thermo-Calc console mode ...
16
votes
1answer
160 views
What kind of information can be extracted from alloy microstructure images converted to Fourier space?
I have some alloy microstructure images, showing elongated grains (darker colours) and the grain boundaries (lighter colours). If I take the Fourier transform of the image, there are directional bands ...
