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Title: Molecular-dynamics study of surface relaxation, stress, and disordering of Pb(110)
Authors: Toh, C.P.
Ong, C.K. 
Ercolessi, F.
Issue Date: 1994
Citation: Toh, C.P., Ong, C.K., Ercolessi, F. (1994). Molecular-dynamics study of surface relaxation, stress, and disordering of Pb(110). Physical Review B 50 (23) : 17507-17517. ScholarBank@NUS Repository.
Abstract: Using an empirical many-body Hamiltonian fitted to bulk and surface properties of lead, we have studied the temperature-dependent structural transformations on Pb(110) by molecular-dynamics simulation. The surface is observed to undergo an anomalous thermal expansion prior to disordering at T∼500 K, in good agreement with recent ion-scattering and low-energy electron-diffraction studies. Behavior of the layer-resolved structure factors indicates that the disordering process is anisotropic and occurs in a layer-by-layer fashion. Simulation results are also consistent with experimental observations of surface roughening near 400 K as well as the formation of a quasiliquid surface phase above 500 K. The intrinsic stress anisotropy Δg, present on all fcc (110) surfaces, vanishes at T∼590 K, suggesting the possible existence of a liquid film at the surface. By examination of the structural-anisotropy data taken at various temperatures, we confirmed that complete melting of the surface layer is achieved at ∼590 K. © 1994 The American Physical Society.
Source Title: Physical Review B
ISSN: 01631829
DOI: 10.1103/PhysRevB.50.17507
Appears in Collections:Staff Publications

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