Phase Stability of Carbides and Nitrides in Steel

Abstract

AbstractCarbides, nitrides, and carbonitrides have great influence on the properties of steel but are relatively little studied at a fundamental level: experimentally because of small dimensions of the precipitates and other difficulties, theoretically because of complex structures and poorly defined compositions. Modern density functional calculations reveal significant trends that can be partially summarized in terms of atomic size, carbon affinity, and hybridization de-magnetization concepts. Phase stability and order-disorder phenomena in widely occurring Cr-based M23C6 carbides and Mo-based M6C carbides are used to illustrate predictions relevant to low alloyed steel.