Revealing atomic structure evolution of an Al-1.5Fe alloy in the liquid state using X-ray total scattering and empirical potential structure refinement

Abstract

Abstract We used in-situ real-time synchrotron X-ray total scattering and empirical potential structure refinement method to study the evolution of atomic structure of an Al-1.5Fe alloy melt from 750°C to 630 °C. Detailed data normalization and analyses for the total scattering data were presented in order to achieve sensible atomic structure simulation using the empirical potential structure refinement (EPSR) method with constraints of R-factor is <10-3. Reliable construction of 3D atomic structure of Al-Fe melt in the temperature range reveals that more Al atoms coordinate Fe atoms and the Fe-centered clusters get more compact with the temperature decreases. More systematic work linking the liquid structure to the nucleation structure is under way.