Molecular dynamics simulation of shock waves in Fe and Fe–C: Influence of system characteristics

Pressure-induced phase transformation in iron and its alloys is a classic research topic in solid-state physics, material science, and geophysics. The crystal structure of iron undergoes a phase transformation at a hydrostatic pressure of 13 GPa, changing from a body-centered cubic system to a hexagonal close-packed system. Although extensive research has been carried out on the transformation in iron by using molecular dynamics simulations, there is very limited literature that focuses on the contribution of parent phase orientations, system size, and impurities to the phase evolution. In this work, classic molecular dynamics simulations have been employed to investigate the effects of system size, lattice orientation, and impurity concentration on the pressure-induced phase transformation of iron and iron alloys for the first time. Our results show that the lattice orientation has a strong influence on the phase transition behavior, while the influence of carbon is small. The phase transition is slightly delayed with increasing carbon content, whereas the transition pressure increases from [001] to [011] to [111] orientation. The amount of twinning and stacking faults highly depends on the orientation. It is easiest for solitary waves to travel through [111] lattice orientation. The addition of carbon has a slow-down effect on shock velocities, and this effect increases with carbon content and lattice orientation of the samples from [001] to [011] to [111].