Molecular Dynamics Simulation of Composition Dependence of Cohesive Energy, Lattice Constants and Elastic Constants in Nickel-Based Superalloys

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  • Molecular Dynamics Simulation of Compos

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Molecular dynamics simulations were used to analyze lattice constant a, cohesive energy E0, and elastic constants c11 and c12 of nickel-based superalloys with Al, Ti, V, Cr, Co, Ni, Nb, Mo, Hf, Ta, W, and Re additions. Interatomic potential parameters were evaluated for various additive elements, Ni, and Ni3Al so that lattice constant a, cohesive energy E0, and elastic constants c11 and c12 could be reproduced. Changes of all physical quantities evaluated here were found to be proportional to the changes of concentration of additive elements. The dependencies were fitted by the linear least square method and the obtained parameters were saved as a database. The calculated slope parameters of the lattice constant were compared to measured slope parameters for various additives in the γ phase. The measured slope parameters were reproduced very well.

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