Atomistic fracture energy partitioning at a metal-ceramic interface using a nanomolecular monolayer

First principles simulation of a ceramic /Metal interface with misfit

The relaxed atomic structure of a model ceramic/metal interface, 222MgO/Cu, is simulated, including lattice constant mismatch, using first principles local-density functional theory plane wave pseudopotential methods. The 399-atom computational unit cell contains 36 O and 49 Cu atoms per layer in accordance with the 7/6 ratio of MgO to Cu lattice constants. The atomic layers on both sides of th...

The peculiarity of the metal-ceramic interface

Important properties of materials are strongly influenced or controlled by the presence of solid interfaces, i.e. from the atomic arrangement in a region which is a few atomic spacing wide. Using the quantitative analysis of atom column positions enabled by CS-corrected transmission electron microscopy and theoretical calculations, atom behaviors at and adjacent to the interface was carefully e...

Atomic and electronic structure and interatomic potentials at a polar ceramic/metal interface: ˆ222‰MgO/Cu

Local density functional theory ~LDFT! calculations, within the plane-wave-pseudopotential framework, are performed for the $222%MgO/Cu polar interface, with the objective of elucidating the atomic and electronic structure of the interface, as well as interface interatomic potentials. Calculations are performed for both coherent interfaces and semicoherent interfaces that approximate the lattic...

Atomistic Study of Structural Correlations at a Liquid-Solid Interface

Structural correlations at a liquid-solid interface were explored with molecular dynamics simulations of a model aluminium system using the Ercolessi-Adams potential and up to 4320 atoms. Substrate atoms were pinned to their equilibrium crystalline positions while liquid atoms were free to move. The density profile at the interface was investigated for different substrate crystallographic orien...

Modelling of crystal plasticity effects in the fracture of a metal/ceramic interface - bridging the length scales