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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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6.7 UPSCALING: BRIDGING THE ELECTRON LEVEL TO THE ATOM LEVEL

In the context of bridging the DFT calculations to the higher atomic scale simulations, it is important to get a few material properties in order to develop a successful semiempirical potential for something like the embedded atom method (EAM) or modified embedded atom method (MEAM) potentials such that the potentials can reproduce several materials or mechanical properties as accurately as possible. When the EAM/MEAM potentials do not have experimental basis to be developed, then DFT results can be used to replace the needed data. In the previous chapter, we elaborated on what material properties were required for the development of the EAM and MEAM potentials. As a reminder, the first-order parameters include the following: lattice parameter, cohesive energy, bulk modulus, energy difference from other phases, elastic moduli, vacancy formation energy, interstitial (octahedral and tetrahedral) formation energy, stacking fault energies as well as the generalized stacking fault energy (GSFE) curve, surface formation energy, and surface adsorption energy. It should be kept in mind that in terms of the generation of a binary alloy potential, many of the above-mentioned parameters are effectively doubled due to the inherent nature of the asymmetry of the two elements. In the rest of this chapter, we will be elaborate on how to calculate these parameters from DFT simulations.

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