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

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. Durin...

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Bibliographic Details
Published in:The Journal of chemical physics 1994-12, Vol.101 (11), p.10101-10106
Main Authors: Webb, Edmund B., Garofalini, Stephen H.
Format: Article
Language:English
Subjects:
CHALCOGENIDES
CHEMICAL BONDS
CHEMICAL REACTIONS
COATINGS
COMPRESSION
CRYSTALS
DYNAMICS
ELEMENTS
FIBERS
GLASS
INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY
INTERFACES
LENNARD-JONES POTENTIAL
MECHANICAL PROPERTIES
MECHANICS
METALS
MINERALS
MOLECULES
OPTICAL FIBERS
ORGANIC COMPOUNDS
ORGANIC SILICON COMPOUNDS
OXIDE MINERALS
OXIDES
OXYGEN COMPOUNDS
PLATINUM
PLATINUM METALS
POTENTIALS
PROTECTIVE COATINGS
RELAXATION
SILICA
SILICON COMPOUNDS
SILICON OXIDES
SILOXANES
SIMULATION
STRESSES
TEMPERATURE RANGE
TEMPERATURE RANGE 0273-0400 K
TENSILE PROPERTIES
TRANSITION ELEMENTS 400201 > Chemical & Physicochemical Properties
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Summary: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.
ISSN:0021-9606
1089-7690
DOI:10.1063/1.467998