Molecular dynamics simulation of the approach and withdrawal of a model crystalline metal to a silica glass surface

Journal Article · Thu Dec 01 00:00:00 EST 1994 · Journal of Chemical Physics; (United States)

DOI:https://doi.org/10.1063/1.467998· OSTI ID:6890281

Webb, III, E B; Garofalini, S H ^[1]

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1. Department of Ceramics, Interfacial Molecular Science Laboratory, Rutgers University, Piscataway, New Jersey 08855 (United States)

Room temperature interfacial atomistic behavior between a model Lennard-Jones Pt (111) crystalline surface and a silica glass surface was investigated using classical molecular dynamics simulations. The approach and pulloff of the crystalline surface to two silica glass surfaces was simulated. During approach, both simulated interfaces evolved from a state of tensile to compressive stress parallel to the direction of approach. Compression of both glass surfaces occurred with accompanying structural shifts that created coordination defects and small rings with strained siloxane bonds in the glasses. Upon pulloff, the system stress again went through a tensile region and, for both interfaces, the maximum tensile stress on pulloff exceeded that of the approach. In both glass surfaces, the relaxation accompanying pulloff of the crystal did not result in complete removal of the defects created during the cycle. The results have important implications with respect to the reactivity of glass surfaces during and after compressive contact with a crystalline phase.

• DOE Contract Number: FG05-88ER45368
• OSTI ID: 6890281
• Journal Information: Journal of Chemical Physics; (United States), Vol. 101:11; ISSN 0021-9606
• Country of Publication: United States
• Language: English

Related Subjects

37 INORGANIC
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
INTERFACES
RELAXATION
PLATINUM
SILICA
CHEMICAL REACTIONS
CHEMICAL BONDS
COMPRESSION
CRYSTALS
DYNAMICS
GLASS
LENNARD-JONES POTENTIAL
MOLECULES
OPTICAL FIBERS
PROTECTIVE COATINGS
SILOXANES
SIMULATION
STRESSES
TEMPERATURE RANGE 0273-0400 K
TENSILE PROPERTIES
CHALCOGENIDES
COATINGS
ELEMENTS
FIBERS
MECHANICAL PROPERTIES
MECHANICS
METALS
MINERALS
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
PLATINUM METALS
POTENTIALS
SILICON COMPOUNDS
SILICON OXIDES
TEMPERATURE RANGE
TRANSITION ELEMENTS
400201* - Chemical & Physicochemical Properties