Questions tagged [alloys]

Questions related to alloys.

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Phase diagrams for stainless steels

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 ...
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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?
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7 votes
1 answer
95 views

Calculation of ionization energy for an alloy

How to calculate ionization energy for an alloy system (for eg. $\ce{Mg17Al12}$) using DFT?
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4 votes
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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 ...
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4 votes
1 answer
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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 ...
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11 votes
2 answers
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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),...
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  • 155
12 votes
1 answer
181 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). ...
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11 votes
1 answer
209 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 ...
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17 votes
1 answer
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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-...
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  • 291
19 votes
2 answers
267 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 ...
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16 votes
1 answer
290 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 ...
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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 ...
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