The Virtual Simulator

The virtual atomic calculator allows you to perform defect calculations in selected ionic materials all from the comfort of your web-browser.

Calculations are performed using the "CASCADE" code, to gain full benefit from this facility some knowledge of CASCADE is required.

Please edit the CASCADE input file below and press the submit button to start the calculation:

Note: Calculations are limited to a run time of 240 seconds.

Select input file: \n"; echo"\n"; while (($file = readdir($dir)) !== false){ if(preg_match("/.cas$/",$file)){ $name = substr($file, 0,-4); echo " \n"; } } closedir($dir); echo "\n"; } ?>

<? //Include the input file in the textarea if(!preg_match("/(\.\.)|\//",$_GET["filename"])){ if(file_exists("inputfiles/".$_GET["filename"])) readfile("inputfiles/".$_GET["filename"]); } ?>

Useful crystallographic information:

Database of ionic radii

Calculated lattice energies for component oxides