Questions tagged [alloys]
Questions related to alloys.
6
questions
19
votes
2answers
205 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 ...
17
votes
1answer
82 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-...
16
votes
1answer
165 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
154 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 ...
12
votes
1answer
146 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
178 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 ...
