Microscopic View of Structural Phase Transitions Induced by Shock Waves

Multimillion-atom molecular-dynamics simulations are used to investigate the shock-induced phase transformation of solid iron. Above a critical shock strength, many small close-packed grains nucleate in the shock-compressed body-centered cubic crystal growing on a picosecond time scale to form larger, energetically favored grains. A split two-wave shock structure is observed immediately above this threshold, with an elastic precursor ahead of the lagging transformation wave. For even higher shock strengths, a single, overdriven wave is obtained. The dynamics and orientation of the developing close-packed grains depend on the shock strength and especially on the crystallographic shock direction. Orientational relations between the unshocked and shocked regions are similar to those found for the temperature-driven martensitic transformation in iron and its alloys.