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LKMC 1 With long-range solute-vacancy binding (2nd to 4th NN)

The Effects of Long-Range Vacancy-Solute Binding Energies on a New Coarsening Mechanism in Ni-Al-Cr by Lattice Kinetic Monte Carlo Simulation NSF Grant DMR-0241928 , David N. Seidman, PI. LKMC 1 With long-range solute-vacancy binding (2nd to 4th NN). Same alloy thermodynamics

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LKMC 1 With long-range solute-vacancy binding (2nd to 4th NN)

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  1. The Effects of Long-Range Vacancy-Solute Binding Energies on a New Coarsening Mechanism in Ni-Al-Cr by Lattice Kinetic Monte Carlo Simulation NSF Grant DMR-0241928, David N. Seidman, PI LKMC 1 With long-range solute-vacancy binding (2nd to 4th NN) Same alloy thermodynamics Samesolutediffusion coefficients in pure Ni Distinct correlations / flux coupling effects Coagulation is suppressed !!! LKMC 2 Without long- range solute-vacancy binding (2nd to 4th NN) The parameter set used for LKMC 1 (left-hand side) implies long-range solute-vacancy binding, up to 4th nearest-neighbor: permuting one vacancy on the xth NN shell (1 < x < 5) of a solute, S, with one far away Ni atom changes the internal energy by (eS-Ni + eV-Ni)x - (eS-V + eNi-Ni )x. This latter binding is cancelled by setting (eV-S = eNi-S)x and (eV-Ni = eNi-Ni)x in LKMC 2 (right-hand side) simulations (parameter set 2). Completely different vacancy trajectories between two gamma prime precipitates from the two different parameter sets.

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