Al-Driven Magnesium Alloy Functionality via Manifold Structuring and Disorder

LAMMPS input and output: LAMMPS input script detailing equilibration settings and uniaxial tensile loading process MEAM potential files used for MD simulations of Mg-Al-Zn alloys Example output file obtained containing stress-strain data from an MD run. Example LAMMPS input structures: Initial Mg crystal structure co-ordinates 1,000,000 atom simulation box of Mg 1,000,000 atom simulation box of AZ31 after atom substitutions of pure Mg. Porous 3D structure files: Python script used for import into SALOME to create 3D structure files of pores (via holes in cube) 3D structure files generated by SALOME which can be mapped onto a simulation box to generate pores. Raw data: Ultimate tensile strength (UTS) and Young's modulus (E) obtained for all alloys @ 0, 1, 2, 3% porosity Crystal structure proportions of HCP/FCC/'other' obtained as a function of strain and porosity for AZ11 alloy (as an example) Bond lengths obtained from RDF data for all bond pairs as a function of strain and alloy type.