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Computational Study of Atomic Cluster Connections in Metallic Glasses

Computational-Study-of-Atomic-Cluster-Connections-in-Metallic-Glasses(a) Radial distribution functions g(r) of Ta liquids and glass (red and cyan lines). The inset illustrates the atomic order at the second nearest-neighbor shell; (b) Four different schemes of coordination polyhedra connections denoted as 1-atom, 2-atom, 3-atom, and 4-atom schemes respectively, with the order from the stiffest to most flexible elastic response under shear deformation.

Scientific Achievement
Beyond short-range order, the atomic structure of metallic glasses has long been poorly understood. Using molecular dynamics simulations atomic cluster connections as medium-range order and its relationship with elastic heterogeneity were characterized.

Significance and Impact
The characterized atomic cluster connections in metallic glasses are found to play important roles in explicit understanding of the atomic packing structure and structure-property relationship.

Research Details

  • Employed molecular dynamics simulation to reveal the connection schemes of atomic clusters in metallic glasses and supercooled liquids.
  • The face-sharing cluster connections are most favored during glass formation, and exhibit the stiffest elastic response under shear deformation.

J. Ding, E. Ma, M. Asta, and R. O. Ritchie, Scientific Reports 5 17429 (2015)