Dear sir,
Anybody using lattice custom command for intermetallic Ni3Al. Kindly help me with lattice command for creating Ni3Al lattice.
with regards
Kathik V
Dear sir,
Anybody using lattice custom command for intermetallic Ni3Al. Kindly help me with lattice command for creating Ni3Al lattice.
with regards
Kathik V
If you know what its unit cell is, what is
unclear about the doc page for the lattice
command and how to define it?
Steve
Dear Sir,
I have used lattice command to create Ni3Al intermetallic. How to check whether my lattice has been created perfectly or not?
lattice custom 3.57 a1 1 0 0 a2 0 1 0 a3 0 0 1 basis 0 0 0 basis 0 0.5 0.5 basis 0.5 0 0.5 basis 0.5 0.5 0
create_atoms 2 region box basis 1 2 basis 2 1 basis 3 1 basis 4 1
Is this correct? Is there any methods to crosscheck the created lattice?
The following is the crystal structure of my intermetallic
Prototype: AuCu_{3}
Pearson Symbol: cP4
Strukturbericht Designation: L1_{2}
Space Group: Pm3m (Cartesian and lattice coordinate listings available)
Number: 221
Reference: Pearson, Alloys, p. 322.
Other Compounds with this Structure: Ni_{3}Al, Al_{3}Li (metastable), TiPt_{3}
Primitive Vectors:
A_{1} = a X A_{2} = a Y A_{3} = a Z
Basis Vectors:
Have you tried looking at the coordinates of atoms in
the dump file? Or visuallizing the system and looking
at the atoms?
Steve
dear sir,
The coordinates are looks fine. I am curious that is there any other properties, that i can dump and verify the lattice structure?
I suppose you could use compute commands like
centro/atom and cna/atom to look at neighborhoods of
each atom and verify the crystal you have created has the
correct symmetry.
Steve
thank you sir. I will try them
Karthik V