Relationship between excess entropy and microstructure of undercooled liquid metals

Molecular dynamics simulations were performed for stable and undercooled liquid metals. The inherent structures formalism was used to explore the potential energy landscape, showing a competition between crystalline (fcc and bcc) and icosahedral (regular and distorted) order. The two-body approximation of the excess entropy is used to study the interplay between the microstructural ordering and the entropy of undercooled liquid metals. A strong correlation between the excess entropy and the relative changes in the crystalline and icosahedral order is obtained, indicating that entropic effects are coupled to the microstructural changes of undercooled liquid metals. Thermal entropy behavior was obtained by using structural information of both inherent structures and atomic configurations.