Questions tagged [alloys]
Questions related to alloys.
16
questions
5
votes
1
answer
68
views
How to check stability of high entropy alloys
I have designed a high entropy alloy using mcsqs code. Now I want to check its stability. I am wondering if someone can suggest to me what are the minimum parameters that must be reported in a ...
CommunityBot
- 1
3
votes
0
answers
42
views
Convex hull calculations with WIEN2k
How does one do the calculation of a convex hull with the WIEN2k code for the formation energy of alloys?
5
votes
1
answer
163
views
Is the Broyden's algorithm sufficient to obtain the crystal structure of a hypothetical alloy, or should something else be used?
The Broyden (Broyden—Fletcher—Goldfarb—Shanno or BFGS) algorithm can be known in the matter modeling to optimize a crystal lattice geometry — to clarify positions of nodes of a crystal lattice in ...
- 20k
2
votes
0
answers
24
views
Can a single-phase solid solution have a martensitic transformation? [closed]
I'm trying to investigate the possibility of martensitic transformation in a non-iron alloy, described as a single-phase alpha-solid-solution (Nickel-Silver $\ce{CuNi12Zn25Pb1}$, CW404J).
I know that ...
- 15.7k
3
votes
0
answers
908
views
Phase diagrams for stainless steels [closed]
A stainless steel is a ferritic alloy, in general, with a low carbon content and a Cr content equal to or greater than 10.5%. To study the phase transformations and heat treatments undergone by these ...
- 461
2
votes
0
answers
195
views
Determine eutectic composition from iron-carbon phase diagram [closed]
I've tried calculating the percent composition of the ferrite eutectoid solid using: $$\frac{(6.67-1.09)}{(6.67-0)}=83.7\%$$ but the answer key says it should be $35.8\%$. What am I doing wrong?
- 15.7k
7
votes
1
answer
344
views
Calculation of ionization energy for an alloy
How to calculate ionization energy for an alloy system (for eg. $\ce{Mg17Al12}$) using DFT?
- 361
4
votes
1
answer
295
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 ...
4
votes
1
answer
305
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 ...
- 1,728
11
votes
2
answers
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
1
answer
248
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). ...
16
votes
1
answer
564
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 ...
- 331
16
votes
1
answer
177
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 ...
- 4,526
17
votes
1
answer
109
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-...
- 291
19
votes
2
answers
501
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 ...
- 1,728
11
votes
1
answer
260
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 ...
- 1,728