Amorphization-induced plastic deformation in nanodiamonds

This dataset supports the study “Amorphization-induced plastic deformation in nanodiamonds” (J. Zhang et al., Nature Communications). The work investigates how nanoscale diamond accommodates large deformation under compression through the formation and evolution of amorphous regions. The files in this record provide atomistic configurations from molecular dynamics (MD) simulations of an ~8 nm diameter diamond nanoparticle subjected to uniaxial compression, enabling direct inspection of structural changes associated with the deformation process. Specifically, the dataset includes the initial configuration used to start the simulations (initial configuration_dump.0.lammpstrj, corresponding to Fig. 3a) and the final configuration after compression (final configuration_dump.400.lammpstrj, corresponding to Fig. 3i). These configurations can be used to visualize the nanoparticle geometry and bonding network before and after loading, and to reproduce structural analyses reported in the publication.