S. Prestipino et E. Tosatti, PREROUGHENING, FRACTIONAL-LAYER OCCUPANCIES, AND PHASE-SEPARATION AT A DISORDERED FLAT METAL-SURFACE, Physical review. B, Condensed matter, 57(16), 1998, pp. 10157-10165
We study the phase separation that a particle-conserving (''canonical'
') full-layered metal surface must undergo at temperatures between pre
roughening and roughening. The separation is into two disordered flat
(DOF) domains of opposite order parameter with a step between them, ea
ch domain exhibiting a half-filled top layer. It is shown that both Gi
bbs-ensemble simulation and canonical Monte Carlo plus finite-size sca
ling, carried out on a specific lattice Hamiltonian model, demonstrate
this phase-separation phenomenon microscopically. A number of existin
g particle-conserving molecular-dynamics simulations for fcc(110) meta
l surfaces are then analyzed, and it is found that some display clear,
previously unnoticed evidence of this DOF phase separation. Its main
signal is a plateau of layer occupancies vith temperature, around valu
es close to 3/4 for the first surface layer, and around 1/4 for the ad
atom layer. It is proposed that this unusual type of phase separation
could be observable on sufficiently step-free metal surfaces.