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

Edmund B. Webb, Steve Garofalini

Research output: Contribution to journalArticle

20 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)10101-10106
Number of pages6
JournalJournal of Chemical Physics
Volume101
Issue number11
Publication statusPublished - 1994

Fingerprint

silica glass
Fused silica
Molecular dynamics
Metals
molecular dynamics
Crystalline materials
Computer simulation
metals
simulation
Glass
glass
Siloxanes
Defects
siloxanes
defects
tensile stress
Compressive stress
Tensile stress
Compaction
reactivity

ASJC Scopus subject areas

  • Atomic and Molecular Physics, and Optics

Cite this

Molecular dynamics simulation of the approach and withdrawal of a model crystalline metal to a silica glass surface. / Webb, Edmund B.; Garofalini, Steve.

In: Journal of Chemical Physics, Vol. 101, No. 11, 1994, p. 10101-10106.

Research output: Contribution to journalArticle

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