Conjugated bilayer structure of the homogeneous solid–liquid interface of metals

Abstract

The knowledge about the homogeneous solid–liquid interface is promoted in this work from traditional concept of “interface region” to a new “conjugated bilayer structure” that reveals the intrinsic structure of the interface.

Time-averaged atomic volume spectrum: locating and identifying vacancies

“…In the end, we selected 12 snapshots to show the whole solidification process and the trapping effect. For these 12 snapshots, we first applied the hybrid method of VPI + BOO to identify solid and liquid atoms, as well as the interfacial atoms according to the theory of conjugated bilayer structure for homogeneous solid-liquid interfaces, 50 and then applied the TAVS method to identify the trapped vacancies in the solid phase, counted the numbers of dominant monovacancies, non-mono vacancies and their sums, and plotted the corresponding vacancy concentrations in Fig. 6.…”

“…48 This technique has previously been validated to accurately identify BCC (body-centered cubic), FCC, and HCP (hexagonal close-packed), as well as the liquid (amorphous or icosahedral), atoms in any complicated metallic system. 49–51 In fact, Voronoi tessellation also plays a fundamental role in this hybrid method. The twinning GBs colored ochre in Fig.…”