COMPUTER-SIMULATION STUDY OF COPPER PRECIPITATES IN ALPHA-IRON

The structure and properties of Cu precipitates in alpha-iron have bee n studied by computer simulation. First, pair potentials describing Fe -Fe, Cu-Cu and Fe-Cu atomic interactions have been constructed based o n the generalized pseudopotential theory. Then, phase stability of Fe and Cu has been investigated and it has been found that these potentia ls provide the main features of phase transformations fcc-bcc (Fe) and bcc-fcc (Cu). Finally, coherent copper precipitates in bcc iron have been simulated and the structure, energy and interaction of the precip itates with the matrix have been studied.