Calculating the effects of surface relaxation on morphology

A new computer code (MARVIN), employing 2D periodic boundary conditions, has recently been developed for the simulation of surfaces and interfaces. One application of MARVIN is the calculation of equilibrium and growth morphologies including, for the first time, the effects of surface relaxation on...

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Bibliographic Details
Published in:Journal of crystal growth 1996-09, Vol.166 (1-4), p.84-90
Main Authors: Rohl, A.L., Gay, D.H.
Format: Article
Language:English
Subjects:
Condensed matter: structure, mechanical and thermal properties
Cross-disciplinary physics: materials science
rheology
Exact sciences and technology
Materials science
Methods of crystal growth
physics of crystal growth
Physics
Solid surfaces and solid-solid interfaces
Surface structure and topography
Surfaces and interfaces
thin films and whiskers (structure and nonelectronic properties)
Theory and models of crystal growth
physics of crystal growth, crystal morphology and orientation
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Summary:A new computer code (MARVIN), employing 2D periodic boundary conditions, has recently been developed for the simulation of surfaces and interfaces. One application of MARVIN is the calculation of equilibrium and growth morphologies including, for the first time, the effects of surface relaxation on both morphology types. Furthermore it incorporates molecular mechanics force fields, allowing the study of surface relaxation on systems containing molecular species. The relaxation of the faces of α-Fe2O3 (haematite) and succinic acid have been simulated and their effects on morphology determined.
ISSN:0022-0248
1873-5002
DOI:10.1016/0022-0248(96)00118-2