High strain rate deformation mechanisms in fcc alloys as a function of load triaxiality - Simulation Data

This dataset includes a select set of data supporting a publication in Physical Review Materials. It is divided into three main parts: HEA Tarball HEA 50nm LAMMPS input files for loading and unloading for 10 strain families and a single random seed. 50nm FeNiCrCoCu initial atomic configuration, before loading Potential from https://openkim.org/id/EAM_Dynamo_FarkasCaro_2018_FeNiCrCoCu__MO_803527979660_000 A set of datafiles (atomic configurations) for each of the 10 strain families for a single seed following the initial loading and unloading. These structures are used as initial configurations for the reloading simualtions in the manuscript. Al Tarball Al 50nm LAMMPS input files for loading and reloading for 10 strain families and a single random seed. 50nm Al initial atomic configuration, before loading Potential from https://www.ctcms.nist.gov/potentials/entry/2009--Purja-Pun-G-P-Mishin-Y--Ni-Al/ A set of datafiles (atomic configurations) for each of the 10 strain families for a single seed following the initial loading and unloading. These structures are used as initial configurations for the reloading simualtions in the manuscript. Tabular Data Tarball - Data used to create figures HEA_LammpsScripts - Example input scripts for loading, unloading, reloading Al_LammpsScripts - Example input scripts for loading, unloading, reloading Figs 1, 2, 3, 4: Tabular data for LAMMPS thermodynamic outputs and additional features (dislocations, Polyhedral Template matching structure counts, stress/strain) for 81 timesteps for each family and for 10 velocity seeds. HEA 50nm 1e9 Loading HEA 50nm 1e9 Reloading Al 50nm 1e9 Loading Al 50nm 1e9 Reloading Fig 5: Script used to make plot, requires structure files. Fig 6: CSVs with header "Family strainrate material size seed DXdensity SF CTB Yieldstrength DXdensity(nm^-2)" plotHEA20nm1e8.csv plotHEA20nm1e9.csv plotHEA50nm1e9.csv plotAl20nm1e8.csv plotAl20nm1e9.csv plotAl50nm1e9.csv Fig 7: Tabular data for LAMMPS thermodynamic outputs and additional features (dislocations, Polyhedral Template matching structure counts, stress/strain) for 81 timesteps for each family and X number of velocity seeds. This figure also uses data from the Fig 8 folder. HEA_20nm_1e8LUR.csv (10 velocity seeds) HEA_20nm_1e9LUR.csv (100 velocity seeds) HEA_50nm_1e9LUR.csv (10 velocity seeds) Al_20nm_1e8LU1e8R.csv (10 velocity seeds) Al_20nm_1e9LU1e9R.csv (100 velocity seeds) Al_50nm_1e9LUR.csv (10 velocity seeds) Fig 8: Yield stress determinations for each of the material/family/size/random seed combos. HEA_20nm_1e8LUR_YS_offset0.01.csv HEA_20nm_1e9LUR_YS_offset0.01.csv HEA_50nm_1e9LUR_YS_offset0.01.csv Al_20nm_1e8LU1e8R_YS_offset0.01.csv Al_20nm_1e9LU1e9R_YS_offset0.01.csv Al_50nm_1e9LUR_YS_offset0.01.csv Interatomic potential development papers: Farkas D, Caro A. Model interatomic potentials and lattice strain in a high-entropy alloy. Journal of Materials Research. 2018;33(19):3218-3225. doi:10.1557/jmr.2018.245 Purja Pun, G. P., & Mishin, Y. (2009). Development of an interatomic potential for the Ni-Al system. Philosophical Magazine, 89(34–36), 3245–3267. https://doi.org/10.1080/14786430903258184 Some additional feature data generated via algorithms from the OVITO software. A. Stukowski, Visualization and analysis of atomistic simulation data with OVITO - the Open Visualization Tool, Modelling Simul. Mater. Sci. Eng. 18 (2010), 015012