Single crystal FeNi based superalloys melting temperature and mechanical testing simulation using LAMMPS

Single Crystal FeNi based superalloys melting temperature and mechanical testing simulation using LAMMPS. The superalloy of FebalNi23Cr15Co0.95Cu0.438 was simulated. It is a Face Center Cubic (FCC) alloy with a lattice parameter of 3.5 A. The composition of the superalloys was Fe bal. at%, Ni 22.969 at%, Cr 15.123 at%, Co 0.952 at%, and Cu 0.438 at%. The single crystal superalloy system was a nano-sized box of 50 x 50 x 50 unit cells designed using Atomsk tool. The designed super alloy system was simulated to determine its melting point and it was found that the melting point of the fcc single crystal FebalNi23Cr15Co0.95Cu0.438 superalloy is 2.436,946 K. From the stress-strain simulation this superalloy has a young modulus of about 100 Gpa. With the increase of temperature, the ultimate strength decreases from 20 Gpa when the material temperature of 300K to 14 Gpa when the temperature is 1500 K.