Molecular dynamics simulation of interfaces and surfaces in structures derived from α ‐ quartz ‐ and ZSM-5 crystallites

Molecular dynamics simulation of interfaces and surfaces in structures derived from α ‐ quartz ‐ and ZSM-5 crystallites

We investigated structures derived from α ‐ quartz ‐ and ZSM-5-crystallites in different orientations and combinations. Gaps are introduced into the configurations in order to produce surfaces. However, interfaces can be formed by coalescence of surfaces. The structural and thermal properties of the...

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Veröffentlicht in:Physica. B, Condensed matter Condensed matter, 2011-08, Vol.406 (15), p.2931-2947
Hauptverfasser: Brinkmann, A., Langer, F., Scholler, F., Shan, Z., Wilmers, J., Zhao, Y., Oligschleger, C.
Format: Artikel
Sprache:eng
Schlagworte:
Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Interface structure and roughness
Molecular dynamics
Nano-systems
Physics
Solid surfaces and solid-solid interfaces
Surface structure and topography
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
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container_end_page 2947
container_issue 15
container_start_page 2931
container_title Physica. B, Condensed matter
container_volume 406
creator Brinkmann, A.
Langer, F.
Scholler, F.
Shan, Z.
Wilmers, J.
Zhao, Y.
Oligschleger, C.
description We investigated structures derived from α ‐ quartz ‐ and ZSM-5-crystallites in different orientations and combinations. Gaps are introduced into the configurations in order to produce surfaces. However, interfaces can be formed by coalescence of surfaces. The structural and thermal properties of the thus generated interfaces and of the remaining surfaces are qualitatively discussed. Applying different sizes of the gaps between the structures allowed the monitoring of structural changes, partial pair-correlation functions and bond-angle distributions. Furthermore, we discuss the influence of the thermal or temperature distribution in the thus constructed materials. We report about the qualitative differences using both constant temperatures and temperature gradients.
doi_str_mv 10.1016/j.physb.2011.02.074
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subjects Condensed matter: structure, mechanical and thermal properties
Exact sciences and technology
Interface structure and roughness
Molecular dynamics
Nano-systems
Physics
Solid surfaces and solid-solid interfaces
Surface structure and topography
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
title Molecular dynamics simulation of interfaces and surfaces in structures derived from α ‐ quartz ‐ and ZSM-5 crystallites
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