DOI: 10.5281/zenodo.17461447
title: High strain rate deformation mechanisms in fcc alloys as a function of load triaxiality - Simulation Data

description: 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