Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory

The .zip archive contains ab initio tensile test data published in the paper:

Simulating intergranular hydrogen enhanced decohesion in aluminium using density functional theory

Benjamin T. Wilson, Joseph D. Robson, Pratheek Shanthraj, and Christopher P. Race

Department of Materials, University of Manchester

Submitted to Modelling and Simulation in Materials Science and Engineering.

NOTE: DOI is temporary while awaiting publication. 

Folder contains data in 'data1/' for each style of test (r : RGS, x : RGS + X, s : SGS) and for each H concentration by number of H atoms in the computational cell (n : 0 to 10). For example, the DFT calculated energies for an RGS+X test with 3 H atoms would be found in the file 'data1/x3/tten.txt', which is a text file with a list of the final lines of the OSZICAR file for the calculation at each separation increment ( www.vasp.at/wiki/index.php/OSZICAR ), and the corresponding CONTCARs 'data1/x3/cont0-25' ( www.vasp.at/wiki/index.php/CONTCAR ).

The Archive also contains a .ipynb Jupyter (Python) Notebook called 'Data-analysis', which gives guidance on visualising the CONTCARS and some functions to assist in data analysis and plotting. Additional .png files are included separately to be used with the python notebook, add these image files to the active python directory.