Dataset of Simulated Shock Deformed Microstructures and X-ray Diffraction Patterns for Single Crystal and Nanocrystalline Cu for use with Machine-Learning

Vizoso, Daniel; Tsurkan, Phillip; Ma, Ke; Dongare, Avinash M.; Dingreville, Rémi

simulation machine learning metals defects microstructures molecular dynamics diffraction shock

Year

2024

Source Name

5eba44ad-00f7-474c-8d72-7134cfd4f091

License

Creative Commons Attribution 4.0

Contacts

Rémi Dingreville (rdingre@sandia.gov) Avinash M. Dongare (dongare@uconn.edu)

DOI

10.18126/jezj-6852 View on Datacite

Get the Data

Molecular dynamics (LAMMPS) dump files, simulated X-ray diffraction (XRD) profiles, and microstructural descriptor text files. Systems used are single crystal Cu shocked along the [100], [110], [111], and [112] directions, as well as a shocked nanocrystalline Cu system with random grain orientations. Scripts and an organized Python dataset are provided for generating data and running machine-learning models.