Transient coexisting nanophases in ultrathin films confined between corrugated walls

Journal Article · Thu Dec 15 04:00:00 EST 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.467831· OSTI ID:6817537

Curry, J E; Zhang, F; Cushman, J H ^[1]; Schoen, M ^[2]; Diestler, D J ^[3]

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1. Lilly Hall of Life Sciences, Purdue University, West Lafayette, Indiana 47907 (United States)
2. Institut fuer Theoretische Physik, Technische Universitaet Berlin, Hardenbergstr. 36, 10623 Berlin (Germany)
3. Department of Agronomy, Keim Hall, University of Nebraska-Lincoln, Lincoln, Nebraska 68583-0915 (United States)

Grand-canonical Monte Carlo and microcanonical molecular dynamics methods have been used to simulate an ultrathin monatomic film confined to a slit-pore [i.e., between solid surfaces (walls)]. Both walls comprise atoms rigidly fixed in the face centered cubic (100) configuration; one wall is smooth on a nanoscale and the other is corrugated (i.e., scored with regularly spaced rectilinear grooves one to several nanometers wide). Properties of the film have been computed as a function of the lateral alignment (registry), with the temperature, chemical potential, and distance between the walls kept constant. Changing the registry carries the film through a succession of equilibrium states, ranging from all solid at one extreme to all fluid at the other. Over a range of intermediate registries the film consists of fluid and solid portions in equilibrium, that is fluid-filled nanocapillaries separated by solid strips. The range of registries over which such fluid--solid equilibria exist depends upon the width of the grooves and the frequency of the corrugation. For grooves of width comparable to the range of the interatomic potential, fluid and solid phases cease to coexist. In the limit of very wide grooves the character of the film is similar to that of the film confined by strictly smooth walls. The rich phase behavior of the confined film due to the coupling between molecular (registry) and nano (corrugation) scales has obvious implications for boundary lubrication.

• DOE Contract Number: FG02-85ER60310
• OSTI ID: 6817537
• Journal Information: Journal of Chemical Physics; (United States), Journal Name: Journal of Chemical Physics; (United States) Vol. 101:12; ISSN JCPSA6; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

661300 -- Other Aspects of Physical Science-- (1992-)
665000* -- Physics of Condensed Matter-- (1992-)
71 CLASSICAL AND QUANTUM MECHANICS
GENERAL PHYSICS
75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
ALIGNMENT
BOUNDARY-VALUE PROBLEMS
CALCULATION METHODS
CAPILLARY FLOW
CONFINEMENT
CRYSTAL LATTICES
CRYSTAL STRUCTURE
CUBIC LATTICES
DYNAMICS
EQUILIBRIUM
FCC LATTICES
FILMS
FLUID FLOW
FLUIDS
INTERATOMIC FORCES
LUBRICATION
MACHINE PARTS
MECHANICS
MICA
MINERALS
MOLECULES
MONTE CARLO METHOD
PHASE STUDIES
POROSITY
RHEOLOGY
ROUGHNESS
SILICATE MINERALS
SIMULATION
SURFACE PROPERTIES
THIN FILMS
TRIBOLOGY
WALLS