Atomistic characterization of the Cu–Pb solid–liquid interface

Palafox-Hernandez, J Pablo, Laird, Brian B and Asta, Mark 2011, Atomistic characterization of the Cu–Pb solid–liquid interface, Acta materialia, vol. 59, no. 8, pp. 3137-3144, doi: 10.1016/j.actamat.2011.01.053.

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Title Atomistic characterization of the Cu–Pb solid–liquid interface
Author(s) Palafox-Hernandez, J Pablo
Laird, Brian B
Asta, Mark
Journal name Acta materialia
Volume number 59
Issue number 8
Start page 3137
End page 3144
Total pages 8
Publisher Elsevier
Place of publication Amsterdam, The Netherlands
Publication date 2011-05
ISSN 1359-6454
Keyword(s) Interface structure
Interface dynamics
Interface wetting
Molecular dynamics
Surface alloying
Summary Using an embedded atom model (EAM) and molecular-dynamics simulation, we examine the equilibrium interface between solid Cuand liquid Pb at a temperature just above the melting point of Pb (625 K). This chemically heterogeneous solid–liquid interface is characterizedby the calculation of density, stress, potential energy and diffusion constant profiles, as well as by a two-dimensional Fourieranalysis 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 prefreezinglayer are hexagonal with a lattice spacing that is 33% larger than that of the bulk Cu crystal substrate but 1.9% smaller than that expectedfor 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.
Language eng
DOI 10.1016/j.actamat.2011.01.053
Field of Research 099999 Engineering not elsewhere classified
0912 Materials Engineering
0913 Mechanical Engineering
Socio Economic Objective 970110 Expanding Knowledge in Technology
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©2011, Acta Materialia Inc.
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