Atomic mechanisms controlling crystallization behaviour in metals at deep undercoolings

Understanding the liquid-solid phase transition has long been of scientific interest, owing to its singular importance in the processing of materials with desired microstructures. Presently, however, little is known about the atomic mechanisms controlling this process. Using molecular dynamics simulations, we find a surprising connection between the crystallization behavior of metals at extreme undercoolings and the properties of interstitial atoms in the crystalline phase. We show first that the activation energy of crystallization in a number of metals at the kinetically controlled regime is precisely the same as the migration energy of self-interstitials atom in the crystalline state. We then show, contrary to the present thought, that the advance of a planar solid-liquid interface in Fe at low temperatures is controlled by thermally activated jumps of a small fraction of the atoms on the liquid side of the interface, and remarkably these atoms have the same 〈110〉 dumbbell interstitialcy structure as observed for interstitials in crystalline Fe.