Abstract
Using an embedded atom model (EAM) and molecular-dynamics simulation, we examine the equilibrium interface between solid Cu and liquid Pb at a temperature just above the melting point of Pb (625 K). This chemically heterogeneous solid–liquid interface is characterized by the calculation of density, stress, potential energy and diffusion constant profiles, as well as by a two-dimensional Fourier analysis of the interfacial layers for two different interfacial orientations relative to the Cu lattice: (1 0 0) and (1 1 1). For the (1 0 0) orientation, we observe significant surface alloying in the first interfacial layer, consistent with earlier investigations by Webb et al. (Phys. Rev. Lett. 91, 236102 (2003)). No interfacial alloying is seen in the (1 1 1) direction; however, a “prefreezing” layer of crystalline Pb, approximately 2–3 lattice planes in thickness, is observed to form at the (1 1 1) Cu interface at 625 K. The lattice planes in this prefreezing layer are hexagonal with a lattice spacing that is 33% larger than that of the bulk Cu crystal substrate but 1.9% smaller than that expected for bulk crystalline Pb at 625 K. The prefreezing layers are also rotated by an angle of 6° relative to the underlying Cu(1 1 1) surface.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Disclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.