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Welcome to FE2AT

Welcome to the official repository of FE2AT. FE2AT stands for Finite Elements 2 ATomistics. It is essentially used to perform finite element informed atomistic simulations. This wiki provides you with detailed installation instructions, along with examples on running and using FE2AT.

Please note that both the code and this wiki are work in progress. Feel free to add stuff to this wiki to make it more understandable. If you do not have write access to the wiki, please send your additions/suggestions to the developers of FE2AT.

Additionally, you can also send the developers your wishlist for including new features in FE2AT.

##Brief Background ## Atomistic simulations play an important role in advancing our understanding of the mechanical properties of materials. Currently, most atomistic simulations are performed using relatively simple geometries under homogeneous loading conditions, and a significant amount of the computational time is spent calculating the elastic response of the material, while the focus of the studies lies usually on the mechanisms of plastic deformation and failure.

FE2AT is a simple but versatile approach that uses finite element calculations to provide appropriate initial and boundary conditions for atomistic simulations. FE2AT thus allows to forgo the simulation of large parts of the elastic loading process, even in the case of complex sample geometries and loading conditions. FE2AT is open source and can be used in combination with different atomistic simulation codes and methods.

###Principal developers####

J.J. Möller, Materials Science and Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg

A. Prakash, Materials Science and Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg

E. Bitzek, Materials Science and Engineering, Institute I, Friedrich-Alexander-Universität Erlangen-Nürnberg

How to obtain FE2AT

FE2AT is currently a private repository. The current stable version of FE2AT is V3.0. To obtain access, please send an email to fe2at@ww.uni-erlangen.de. Once you receive a confirmation email granting you access to the repository, you can clone the repository as follows:

git clone https://arunpksh@bitbucket.org/arunpksh/fe2at.git

This, however, requires you to have git installed on your machine. If not, you can find instructions here.

Please take some time to familiarize yourself with bitbucket and git, if you already do not know them. You might perhaps find the Bitbucket documentation pages as useful resource/starting point.

###System requirements### A FORTRAN compiler, prefereably Intel/Fortran ifort. Alternatively, gnu/Fortran can also be used Gnu make tool gmake/make * Git version control system git

Please note that although we try to write code that is compiler and platform independent, we are unable to test it on all platforms and for all compilers. The current version of the code has been tested on a x64 linux system with the Intel/Fortran ifort compiler.

Citing FE2AT

If you use FE2AT for your research, please cite FE2AT in your publications as follows:

J.J. Möller, A. Prakash, E. Bitzek,
FE2AT - finite element informed atomistic simulations
Modelling Simul. Mater. Sci. Eng. 21 (2013) 055011 Link to paper

How to use FE2AT

FE2AT is a simple command line program and is available free-of-cost to the end user for academic and research purposes. The current stable version of FE2AT is V3.0. To use FE2AT, the provided source must be compiled. You can then execute FE2AT using a simple parameter file. For full detailed description on how to use FE2AT please click here --> FE2AT usage details.

Example(s)

To help you kick start the usage of FE2AT, an example is also provided along with the source. The example corresponds to the bending of a Mo-beam which is also published in the paper mentioned above.

More details on how to run the example, parameter file, input and output, please click refer to the Examples page.

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Wiki features

This wiki uses the Markdown syntax.

The wiki itself is actually a git repository, which means you can clone it, edit it locally/offline, add images or any other file type, and push it back to us. It will be live immediately.

Go ahead and try:

$ git clone https://arunpksh@bitbucket.org/arunpksh/fe2at.git/wiki

Wiki pages are normal files, with the .md extension. You can edit them locally, as well as creating new ones.

Syntax highlighting

You can also highlight snippets of text (we use the excellent Pygments library).

Here's an example of some Python code:

def wiki_rocks(text):
    formatter = lambda t: "funky"+t
    return formatter(text)

You can check out the source of this page to see how that's done, and make sure to bookmark the vast library of Pygment lexers, we accept the 'short name' or the 'mimetype' of anything in there.

Have fun!

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