Plastic Heterogeneity Data of Cu-Zr Metallic Glasses

This group of datasets (in CSV format) contain the atomic-scale plastic heterogeneity data of a series of Cu-Zr metallic glasses. In particular, a row of each CSV file corresponds to an atom, and includes the following information:<b>["id"]</b> atom id, starting from 1 to 345600;<b>["type"]</b> atom type, "Cu" or "Zr";<b>["x"]</b> coordinate x of the atom in the original quenched configuration;<b>["y"]</b> coordinate y of the atom in the original quenched configuration;<b>["z"]</b> coordinate z of the atom in the original quenched configuration;<b>["D2"]</b> non-affine displacement of the atom at a compressive strain of 0.04 with reference to the original quenched configuration;<b>["note"]</b> denotes whether the atom is within the two compressive ends ("compr_ends") or close to the boundary ("bds"). After featurization, these atomic data could be eliminated from later machine learning.A total of 9 model glasses, with 3 varying compositions of Cu50Zr50, Cu65Zr35 and Cu80Zr20, and 3 liquid melt quenching rates of 5 × 10E10, 5 × 10E11 and 5 × 10E12 K/s are simulated using molecular dynamics simulations. For each model glass, we construct 3 large slab samples, each of which containing 345600 atoms with dimensions ~120 (X) × 24 (Y) ×240 (Z) Å3. During simulations, initial configurations of the samples are built by random substituting Zr in Cu fcc crystal lattice. These models are annealed at 2000 K for 1 ns, quenched to 50 K with one of the 3 quenching rates, respectively, and finally relaxed at 50 K for 1 ns. We use LAMMPS package and Finnis-Sinclair-type Cu-Zr EAM potentials developed by Mendelev et al (MI Mendelev, J. Appl. Phys. 102, 093518 (2007)). The timestep is set as 1 fs. Temperature and pressure are controlled by Nosé-Hoover thermostat and barostat.<br>After quenching, the Cu-Zr glass samples are compressed along Z axis under a strain rate of 2.5 × 10E7 /s in a quasi-static mode. Compression is carried out at a low temperature of 50 K to pronounce the heterogeneous deformation. Periodic boundary conditions are imposed in Y and Z axes and free surfaces are applied along X axis to allow shear offsets. We analyze non-affine displacement D2 of each atom at a strain of 0.04 with reference to the undeformed configuration as a signature of the plastic heterogeneity. Please see more details of D2 in ML Falk, Phys. Rev. E 57, 7192-7205 (1998).<br><b>Note on data source</b>:This data is part of our paper to be published: Qi Wang, Anubhav Jain (2019). Linking plastic heterogeneity of bulk metallic glasses to quench-in structural defects with machine learning. <br>If you found this dataset useful and would like to cite it in your work, please be sure to cite its original sources below rather than or in addition to this page.<br>