The dynamic behavior of the single-crystal Al under [001] uniaxial strain was simulated by classic molecular dynamics. The fcc–hcp structural transition was successfully observed when the loading pressure reaches about 90 GPa, and the reverse transition was also found with hysteresis. The mechanism and morphology evolution of both the forward and backward transitions were analyzed in detail. It was found in the process of the structural transition that the (010)fcc or (100)fcc planes transit into (0001)hcp planes, and the twins of the hexagonal close-packed phase along the (112)-plane appear, whose boundaries finally become along the (110)-plane. Besides, twinning was found (along the (110)fcc planes) in the hexagonal close-packed phase prior to the back transition (hcp–fcc). The simulations revealed the coexistence of face-centered cubic and hexagonal close-packed phases over a wide range of pressures, and finally, the phase transition was evaluated by using the radial distribution functions.

Atomistic Simulation of the FCC–HCP Transition in Single-Crystal Al under Uniaxial Loading. L.Li, J.L.Shao, S.Q.Duan, J.Q.Liang: New Journal of Physics, 2010, 12[3], 033011