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Questions tagged [alloys]

Questions related to alloys.

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5 votes
1 answer
66 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 ...
3 votes
0 answers
36 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
161 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 ...
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 ...
3 votes
0 answers
813 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 ...
2 votes
0 answers
193 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?
7 votes
1 answer
321 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
1 answer
278 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
273 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
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
241 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
544 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
1 answer
172 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 ...
17 votes
1 answer
107 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
2 answers
481 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 ...
11 votes
1 answer
258 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 ...