Surface theory and simulation codes

John A. Venables

Dept of Physics and Astronomy, Arizona State University, Tempe, Arizona,
and CPES, University of Sussex, Brighton, UK.

This is one of several files containing lists of web-based resources for use in connection with my graduate courses, web-based articles and talks. If you have items you would like me to add, please email me. However, I am aiming to be exemplary rather than comprehensive, so please don't be offended if I leave material out. Latest version of this document 22 October 2005.

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The NIST surface structure database

The Goldwater Materials Visualization Facilty at ASU has links to background data on Elements developed originally at the University of Sheffield, England and Crystal lattices at NRL, Washington, as well as to in-house Instruments and Modeling.

If you prefer flashy, musical versions of elements, the periodic table and crystal structures, then try the ILL Diffraction group from France, or Tom Lehrer from the 1950's.

Michel Van Hove's group at Lawrence Berkeley Lab has an extensive computational program, and a range of software tools and web links. He has, however, just moved to Hong Kong, so let's wish him well as Head of Department of Physics and Materials at City U.

Fritz Haber Institut, Berlin

Theory Department (Matthias Scheffler) including Publications and Software, which includes the online
Surface explorer (Klaus Hermann) and his groups's surface structure gallery. This gallery includes several surface structures in color, including the famous Si(111)7x7.

CAMP-Denmark Technical University
- ICAT: Inter-disciplinary Research Center for Catalysis
- A course on Catalysis has been developed by Per Stoltze (who is now located in Esbjerg), which has excellent figures and uses Java applets as interactive examples. Per has also produced useful pictures of Crystal surfaces. This site has recently been reworked. Stereographic projections and surface structures are available for the various space groups, such as Cu (fcc), W (bcc) and Mg (hcp). Individual lattices such as the fcc stereographic map and examples, e.g. the fcc (921) surface can be found on this site.

Molecular Simulations Inc has been, since June 1, 2001 incorporated into Accelrys Inc.
- These Materials Modeling sites appear now to be 100% commercial, and mostly in pharmaceuticals, except for historical references, and other reference lists. All individual articles have been removed. But why use these lists, essentially of work produced in the public sector, not by this group of firms, when you can get everything from Web of Science(TM) much more easily?

There are other firms specializing in simulation, including
- Fluent Inc., based on fluid dynamics codes such as FIDAP, which can be used for thin film modelling, or semiconductor crystal growth.
- Smaller firms in this area include Cape Simulations. This is becoming big business, oriented towards solving industrial problems via simulation.
- PDEsolutions, who used to offer free downloads of their 2D FlexPDE program for free to educational users, but don't seem to any more.

And of course there are University Mathematics departments specializing in PDEs and related topics, including:
- Groups called Analysis and Applied at Sussex and a group at Leeds in the UK.
- In the USA, Ken Brakke of Susquehanna University has developed a program for surface energy minimization, displaying 3D configurations, called Surface Evolver; he presented a keynote lecture at a conference on Foams and Minimal Surfaces at the Isaac Newton Institute in Cambridge (UK) on 30 July 2002.
- In 2003 Charlie Elliott of Sussex was an organiser of a similar workshop on Computational Challenges in PDEs, with John Chapman of Glasgow as a invited speaker on Micromagnetics.

There are ongoing conferences on process simulation, including Chipps with everything. This is an acronym for "Challenges in Predictive Process Simulation", but I can't find a sequel to the 2002 conference in Prague, Czech Republic. It seems, according to Google, that Mr Chipps has gone Single-Track racing. Way to go, guys.

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