glassDef dataset: metallic glass deformation

The glassDef dataset contains a set of text-based LAMMPS dump files corresponding to shear deformation tests on different bulk metallic glasses. This includes FeNi, CoNiFe, CoNiCrFe, CoCrFeMn, CoNiCrFeMn, and Co5Cr2Fe40Mn27Ni26 amorphous alloys with data files that exist in relevant subdirectories. Each dump file corresponds to multiple realizations and includes the dimensions of the simulation box as well as atom coordinates, the atom ID, and associated type of nearly 50,000 atoms.

Load glassDef Dataset in Python

The glassDef dataset may be loaded in Python into Pandas DataFrame. To go into the relevant subdirectory, run cd glass{glass_name}/Run[0-3]/ where “glass_name” denotes the chemical composition. Each subdirectory contains at least three glass realizations within subfolders that are labeled as “Run[0-3]”.

> cd glassFeNi/Run0; python

> import pandas

> df = pandas.read_csv("FeNi_glass.dump",skiprows=9)

One may display an assigned DataFrame in the form of a table:

> df.head()

To learn more about further analyses performed on the loaded data, please refer to the paper cited below.

glassDef Dataset Structure

glassDef Data Fields

• Dump files: “id”, “type”, “x”, “y”, “z”.

glassDef Dataset Description

• Paper: Karimi, Kamran, Amin Esfandiarpour, René Alvarez-Donado, Mikko J. Alava, and Stefanos Papanikolaou. "Shear banding instability in multicomponent metallic glasses: Interplay of composition and short-range order." Physical Review B 105, no. 9 (2022): 094117.

• Contact: kamran.karimi@ncbj.gov.pl