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Integrated Computational Materials Engineering (ICME) for Metals: Using Multiscale Modeling to Invigorate Engineering Design with Science by Mark F. Horstemeyer

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7.4 BRIDGES 2 AND 6: NANOSCALE ATOMISTIC SIMULATIONS: CONNECTIONS TO THE MICROSCALE AND MACROSCALE

Now that the MEAM potential factors were determined for the Al-Si interface, MEAM MD simulations could then be conducted to study the fracture of the silicon particles and the interface debonding. As shown by Bridge 2, defined in Figure 7.3, the results from the MD simulations were used to provide the failure criterion for the microscale finite element simulations at the next higher length scale. The downscaling requirements for the finite element simulations were the type of cohesive failure criterion and the mechanisms differentiating the particle fracture versus particle/matrix debonding. Figure 7.11 illustrates the downscaling/upscaling bridge between the two length scales.

Figure 7.11 Bridge 2 between the atom and particle levels related to void/crack nucleation.

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Bridge 6 is related to high-rate mechanisms for damage, and this has been determined by experiments as discussed later for this case study. As such, Bridge 2 is the focus in this section. In the absence of experimental data, Bridge 6 could have elucidated the void nucleation dependence on varying strain rates.

Figure 7.12 shows that upscaling from the electronics principles results provided information for the MEAM potential to be used for these atomistic simulations per Bridge 1. The results from these simulations ...

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