How can we construct a supercell of fcc FeCrNi Austenitic stainless steel? How can we replace a Fe atom by other alloying elements like Cr, Ni , Mo, Mn etc by using Materials studio?
Thanks in advance
Pls go through "Theoretical Prediction of Magnetic Properties of Ba(Ti1-xMx)O3 (M=Sc,V,Cr,Mn,Fe,Co,Ni,Cu)" article, you may get idea
Can you specify your question?
One opportunity is the application of subgroup relationships. This is simple with PowderCell. The atomic positions will be automatically generated, however, you need to know a bit about subgroup relationships, and how they "work" and what do they express. Thjis is described in International Tables for Crystallography, Vol. A, and especially A1. What is printed in A1 PowderCell is doing automatically.
With "replace", are you talking about partial or complete substitution?
Hi，Paudel，I think you probably want to make first principle calculation. you can easily get all the atom positions of supercell in Excel by extending the fcc structure along three directions. Then try to set the some atomic positions (atom label) to other elements as you want. The symmetry of the fcc structure may be not preserved, and simply you could use "P1"
- Badges
- Science topic
- Similar topics
- Physical Sciences
- Materials Science
- Materials
- Inorganic Materials
- Metals
- Alloys