Computational Materials Science Group

Gyula Tóth¹, Tamás Pusztai², György Tegze², Gergely Tóth³, László Gránásy^2,4

¹Department of Mathematical Sciences, Loughborough University, Loughborough, Leicestershire, LE11 3TU, U.K.
²Institute for Solid State Physics and Optics, Wigner Research Centre for Physics, P.O. Box 49, Budapest H-1525, Hungary
³Institute of Chemistry, Eötvös University, P.O. Box 32, H-1518 Budapest, Hungary
⁴BCAST, Brunel University, Uxbridge, Middlesex, UB8 3PH, United Kingdom

Dynamical density-functional simulations reveal structural aspects of crystal nucleation in undercooled liquids: The first appearing solid is amorphous, which promotes the nucleation of bcc crystals but suppresses the appearance of the fcc and hcp phases. These findings are associated with features of the effective interaction potential deduced from the amorphous structure.