Recently I calculated Young’s modulus of crystalline copper along , but the obtained value (167.3GPa) is much larger than experimental value (72.6GPa), [See Milstein F, Rasky D. Philosophhical Magzine A, 1982, 45(1):49] I wander whether I misunderstand some physical concepts or there is any problem in my script in LAMMPS.
Attachement please find the script file and input file and the output result.
PS: There is no need to debug the script file.
Thanks for your help.
Cu_u3.eam (35.6 KB)
Young-100.in (978 Bytes)
Cu-100.xrd (49.9 KB)
Cu-100.log.txt (1.77 KB)