Questions tagged [alloys]

Questions related to alloys.

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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 ...
kcb's user avatar
  • 133
3 votes
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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?
Moussa Rabah's user avatar
5 votes
1 answer

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 ...
SFriendly's user avatar
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2 votes
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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 ...
Negarin's user avatar
  • 175
3 votes
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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 ...
Carlos's user avatar
  • 461
2 votes
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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?
FridgeIsStacked's user avatar
7 votes
1 answer

Calculation of ionization energy for an alloy

How to calculate ionization energy for an alloy system (for eg. $\ce{Mg17Al12}$) using DFT?
Pranav kumar's user avatar
  • 4,098
4 votes
1 answer

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 ...
Negarin's user avatar
  • 175
4 votes
1 answer

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 ...
Irina's user avatar
  • 191
11 votes
2 answers

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),...
Negarin's user avatar
  • 175
12 votes
1 answer

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). ...
Hitanshu Sachania's user avatar
11 votes
1 answer

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 ...
Achintha Ihalage's user avatar
17 votes
1 answer

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-...
LUPHYS's user avatar
  • 291
19 votes
2 answers

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 ...
Camps's user avatar
  • 23.3k
16 votes
1 answer

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 ...
Hariharan's user avatar
  • 177
16 votes
1 answer

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 ...
nathanielng's user avatar