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- W3202600035 endingPage "360" @default.
- W3202600035 startingPage "341" @default.
- W3202600035 abstract "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." @default.
- W3202600035 created "2021-10-11" @default.
- W3202600035 creator A5022871779 @default.
- W3202600035 creator A5038264689 @default.
- W3202600035 creator A5052903842 @default.
- W3202600035 creator A5063333508 @default.
- W3202600035 date "2022-01-01" @default.
- W3202600035 modified "2023-10-17" @default.
- W3202600035 title "Atomic-scale modeling of superalloys" @default.
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