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Molecular dynamics simulations of crack propagation are performed for two extreme cases of complex metallic alloys (CMAs): In a model quasicrystal the structure is determined by clusters of atoms, whereas the model C15 Laves phase is a simple periodic stacking of a unit cell. The simulations reveal that the basic building units of the structures also govern their fracture behaviour. Atoms in the Laves phase play a comparable role to the clusters in the quasicrystal. Although the latter are not rigid units, they have to be regarded as significant physical entities.
We use classical molecular dynamics (MD) simulations to investigate the mechanical properties of pre-cracked, nano-porous single layer MoS2 (SLMoS2) and the effect of interactions between cracks and pores. We found that the failure of pre-cracked and
Tribological properties of materials play an important role in engineering applications. Up to now, a number of experimental studies have identified correlations between tribological parameters and the mechanical response. Using molecular dynamics si
We present a stochastic modeling framework for atomistic propagation of a Mode I surface crack, with atoms interacting according to the Lennard-Jones interatomic potential at zero temperature. Specifically, we invoke the Cauchy-Born rule and the maxi
Mg grain boundary (GB) segregation and GB diffusion can impact the processing and properties of Al-Mg alloys. Yet, Mg GB diffusion in Al has not been measured experimentally or predicted by simulations. We apply atomistic computer simulations to pred
Ebert et al. [Phys. Rev. Lett. 77, 3827 (1996)] have fractured icosahedral Al-Mn-Pd single crystals in ultrahigh vacuum and have investigated the cleavage planes in-situ by scanning tunneling microscopy (STM). Globular patterns in the STM-images were