An atomistic simulation study of rapid solidification kinetics and crystal defects in dilute Al-Cu alloys

Rapid solidification kinetics of dilute Al-Cu alloys is simulated using a quantum mechanics based bond-order potential (BOP), in free solidification conditions, to determine kinetic and thermodynamic properties of solidification, as well as point defects and chemical ordering of the solidified structures. We measure the anisotropic kinetic coefficient, anisotropic solid-liquid interface energy, as well as solute trapping kinetics in terms of partition coefficient versus velocity and solute drag coefficient. Furthermore, solid-liquid interface free energy and its anisotropy are measured in equilibrium simulations, showing reasonably good agreement with previous studies. We also verified the self-consistency of the MD simulations, by comparing the interfacial temperature vs. velocity to that predicted by the continuous growth model. These solid-liquid interface properties are important for quantitative parametrization of larger scale solidification modeling techniques such as phase field models. We also investigated the point defect content, local chemical ordering, and local crystalline structures in the rapidly solidified samples. We found clustering of solute with vacancies, whereas copper atoms repelled each other in these dilute alloy simulations. In addition to vacancies, a large number of interstitials were found. In solidification velocities approaching the complete solute trapping regime, we found that the vacancies and interstitials formed in conjunction, i.e. as Frenkel pairs. Finally, in addition to FCC, we detected BCC and HCP phases, where the latter two were accompanied by an increase in local copper content. Understanding the formation of point defects and their relationship to chemical ordering is an important step towards controlling the formation of pre-precipitates and precipitates, which are an important strengthening mechanism for aluminum-copper alloys.

Automated summary

The rapid solidification kinetics of dilute Al-Cu alloys were simulated using a quantum mechanics based bond-order potential (BOP). The study investigated the kinetic and thermodynamic properties of solidification, as well as point defects and chemical ordering of the solidified structures. The results are important for quantitative parametrization of larger scale solidification modeling techniques.