ICAMS / Interdisciplinary Centre for Advanced Materials Simulation


Atomic-scale modeling of superalloys

T. Hammerschmidt, J. Rogal, E. Bitzek, R. Drautz.

G. Cailletaud, J. Cormier, G. Eggeler, V. Maurel, L. Naze,

Nickel Base Single Crystals Across Length Scales, Elsevier, 341-360, (2021)

Atomistic theory holds the promise for the ab initio development of superalloys based on the fundamental principles of quantum mechanics. The last years showed a rapid progress in the field. Results from atomistic modeling enter larger-scale simulations of alloy performance and often may be compared directly to experimental characterization. In this chapter we give an overview of atomistic modeling and simulation for Ni-base superalloys. We cover descriptions of the interatomic interaction from quantum-mechanical simulations with a small number of atoms to multi-million-atom simulations with classical interatomic potentials. Methods to determine structural stability for different chemical compositions, thermodynamic and kinetic properties of typical defects in superalloys, and relations to mechanical deformation are discussed. Connections to other modeling techniques are outlined.

Keyword(s): Atomistic simulations; Structural stability; Defect formation; Defect mobility; Defect–defect interaction
Cite as: https://www.sciencedirect.com/science/article/pii/B9780128193570000202
DOI: 10.1016/B978-0-12-819357-0.00020-2
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