Influence of one region over other inspite of gap between atoms

Science Talk
1

Respected Science talk advisors, I am trying to melt a metal on the diamond contoured roughly textured surface. For this purpose I have developed simbox, region and then created atoms of both types. The y dimension of metal block is above the diamond but it is more distant than as defined by region command when visualized by ovito using measuring coordinates of iron. Moreover this also influences the melting procedure. The peaks coordinate measures of diamond substrate can be trimmed to 15 angstroms by shortening y dimension of diamond region. This whole interferes the melting process of iron on diamond substrate just 2 angstrom apart to be assumed as its melting above it.

set potential function and parameters

units metal
dimension 3
boundary p p p
atom_style atomic

neighbor 0.5 bin
neigh_modify delay 5

region simbox block -65 107 -1 299 -89 195 units box

variable x equal 21
variable y equal 35
lattice fcc 3.567
region substratediamond block -63 105 -85 103 -80 190 side in units box

variable xx internal 0.0
variable yy internal 0.0
variable v equal “(0.2v_yylat * cos(v_xx/xlat * 2.0PI4.0/v_x) + 0.5v_yylat - v_yy) > 0.0”

region ironball block -16 59 104 165 30 80 side in units box
#lattice bcc 2.856
lattice fcc 4.09

create_box 2 simbox

create_atoms 1 region substratediamond var v set x xx set y yy
create_atoms 2 region ironball

If the bolded numerals in region commands overlap each other even then the atoms don,t overlap but interferes simulation results.
Why and how regions are influencing each other?
Thanks for cooperation

2
  1. As Axel has said on your previous posts in the LAMMPS forum, you need to ask better questions if you expect any answers. The biggest point here is that you need to specify what output you get that you are unhappy with. What do you mean when you say that “different values” of those numbers (give exact values) “interfere with the melting”?
  2. It’s best practice to provide the full input deck of a minimal example, i.e., the parameter files, data files, and input files, as well as the command line that you execute to run the simulation. The simulation should be small enough to run on 4 cores in a few minutes, if possible.
  3. If you choose to copy the contents of an input script, you should enclose it in triple back ticks to remove formatting.
  4. You should always report what software and what version you are using.