[lammps-users] lattice constant

LAMMPS LAMMPS Mailing List Mirror
1

Hi All
I have two questions for you.
1-) I want to make alloys according to metal alloy percentages. I don’t know how to create this.
2-) I do not know the lattice constants of metals. Where can I learn them?

Best regards

2

Hi All
I have two questions for you.
1-) I want to make alloys according to metal alloy percentages. I don’t know how to create this.

  • use the create_box command with as many atom types as you will need
  • use the create_atoms command to create all atoms as type 1
  • use the set command to convert a fraction of those atoms to a different type. keep in mind that if you do that multiple times, the number of type 1 atoms is reduced. so to create a mix of three atom types with equal parts you need to first convert one third of the type 1 atoms to type 2 atoms and then half of the remaining type 1 atoms to type 3 atoms.

2-) I do not know the lattice constants of metals. Where can I learn them?

in the published literature and from databases on the web.

axel.