Fundamental study of nonclassical nucleation mechanisms in iron

Nucleation is the re-arrangement of a small number of atoms in the structure of a material leading to a new phase. According to the classical nucleation theory, a nucleus will grow if there is an energetically favourable balance between the stability of the newly formed structure and the energy costs associated to the formation of strains and...

Coalescence of martensite under uniaxial tension of iron crystallites by atomistic simulations

Molecular dynamics simulations are used to study the effects of tensile loading on nucleation and subsequent growth of bcc phase in pure fcc iron. The results show that orientation variant selection occurs during the stress-induced fcc-to-bcc transformation, which leads to the coalescence of neighbouring bcc platelets with identical...

Molecular dynamics simulations of the mechanisms controlling the propagation of bcc/fcc semi-coherent interfaces in iron

Molecular dynamics simulations have been used to study the effects of different orientation relationships between fcc and bcc phases on the bcc/fcc interfacial propagation in pure iron systems at 300 K. Three semi-coherent bcc/fcc interfaces have been investigated. In all the cases, results show that growth of the bcc phase starts in the areas...