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I would like to build a nucleation model for Ti-6Al-4V by finding coefficients for the Avrami equation. Is it possible to estimate these coefficients (or find approximate error bounds for them) using molecular dynamic simulations?

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You could use molecular dynamics simulation by assuming the Embedded Atom Model (EAM) potential for modeling their interatomic interaction of Ti, Al, and V atoms. You could define a completely random configuration of these atoms by the correct atomic ratio to define the Ti-6Al-4V alloy and then track the grain boundaries and estimate the grain size to extract the kinetic of your system (i.e. grain size vs. time) and fit the Avrami equation to this extracted kinetic from molecular dynamics to extract the coefficients. Find more information in my recent article here.

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