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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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9.3 BRIDGE 1: ELECTRONICS PRINCIPLES TO ATOMISTIC SIMULATION CONNECTION

9.3.1 Atomistic Model Calibration Using the Modified Embedded Atom Method (MEAM) Potential

In order to get the macroscale continuum plasticity constants, we first start with the bridge connecting the electronic scale and atomic scale simulations as defined by Bridge 1 in Figure 9.1. Similar to the downscaling requirements for the control arm case study from Chapter 7, the important requirement for the atomistic simulations are the elastic energies per volume and elastic moduli for the aluminum. Figure 9.2 illustrates the downscaling/upscaling bridge between the two length scales. Note that we have ignored Bridge 5 here, which is simply the elastic moduli that are often determined by experiments but can be directly calculated by these lower length scale simulations as well.

Figure 9.2 Schematic of Bridge 1 between the electron (density functional theory [DFT]) and atom (molecular dynamics [MD]) length scales and associated downscaling requirements and upscaling results for aluminum (Al).

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Before the DFT simulations were conducted for this case study, the requirements from the atomic level were first defined by the molecular dynamics (MD) simulation requirements similar to the control arm case study. The MD simulations employed a semiempirical MEAM potential [16], modified by Jelinek et al. [17], and further ...

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