Atomic-scale modeling of superalloys

TL;DR

This paper reviews atomistic modeling techniques for Ni-base superalloys, highlighting recent progress in quantum-mechanical and classical simulations that connect atomic interactions to alloy properties and performance.

Contribution

It provides a comprehensive overview of atomistic modeling methods, from quantum simulations to large-scale classical potentials, for understanding superalloy behavior.

Findings

Progress in atomistic modeling techniques for superalloys.

Methods to assess structural stability and defect properties.

Connections between atomic-level models and mechanical deformation.

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.