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Register a new userFracture of complex metallic alloys: An atomistic study of model systems
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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.
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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 nano-porous SLMoS2 is dominated by brittle type fracture. Bonds in armchair direction show a stronger resistance to crack propagation compared to the zigzag direction. We compared the brittle failure of Griffith prediction with the MD fracture strength and toughness and found substantial differences that limit the applicability of Griffith criterion for SLMoS2 in case of nano-cracks and pores. Next, we demonstrate that the mechanical properties of pre-cracked SLMoS2 can be enhanced via symmetrically placed pores and auxiliary cracks around a central crack and position of such arrangements can be optimized for maximum enhancement of strengths. Such a study would help towards strain engineering based advanced designing of SLMoS2 and other similar Transition Metal Dichalcogenides.
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 simulations, we study abrasive wear behavior via nanoscratching of a Cu$_{64.5}$Zr$_{35.5}$ metallic glass. The evolution of the normal and transverse forces and hardness values follows the behavior well known for crystalline substrates. In particular, the generation of the frontal pileup weakens the response of the material to the scratching tip and leads to a decrease of the transverse hardness as compared to the normal hardness. However, metallic glasses soften with increasing temperature, particularly above the glass transition temperature thus showing a higher tendency to structurally relax an applied stress. This plastic response is analyzed focusing on local regions of atoms which underwent strong von-Mises strains, since these are the basis of shear-transformation zones and shear bands. The volume occupied by these atoms increases with temperature, but large increases are only observed above the glass transition temperature. We quantify the generation of plasticity by the concept of plastic efficiency, which relates the generation of plastic volume inside the sample with the formation of external damage, viz. the scratch groove. In comparison to nanoindentation, the generation rate of the plastic volume during nanoscratching is significantly temperature dependent making the glass inside more damage-tolerant at lower temperature but more damage-susceptible at elevated temperatures.
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 maximum entropy principle to infer probability distributions for the parameters of the interatomic potential. We then study how uncertainties in the parameters propagate to the quantities of interest relevant to crack propagation, namely, the critical stress intensity factor and the lattice trapping range. For our numerical investigation, we rely on an automated version of the so-called numerical-continuation enhanced flexible boundary (NCFlex) algorithm.
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 predict the amount and the free energy of Mg GB segregation, and the impact of segregation on GB diffusion of both alloy components. At low temperatures, Mg atoms segregated to a tilt GB form clusters with highly anisotropic shapes. Mg diffuses in Al GBs slower than Al itself, and both components diffuse slowly in comparison with Al GB self-diffusion. Thus, Mg segregation significantly reduces the rate of mass transport along GBs in Al-Mg alloys. The reduced atomic mobility can be responsible for the improved stability of the microstructure at elevated temperatures.
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 interpreted as clusters of atoms. These are significant structural units of quasicrystals. The experiments of Ebert et al. imply that they are also stable physical entities, a property controversially discussed currently. For a clarification we performed the first large scale fracture simulations on three-dimensional complex binary systems. We studied the propagation of mode I cracks in an icosahedral model quasicrystal by molecular dynamics techniques at low temperature. In particular we examined how the shape of the cleavage plane is influenced by the clusters inherent in the model and how it depends on the plane structure. Brittle fracture with no indication of dislocation activity is observed. The crack surfaces are rough on the scale of the clusters, but exhibit constant average heights for orientations perpendicular to high symmetry axes. From detailed analyses of the fractured samples we conclude that both, the plane structure and the clusters, strongly influence dynamic fracture in quasicrystals and that the clusters therefore have to be regarded as physical entities.
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