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High temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloycomposition close to austenitic steel are studied in statistical thermodynamicsimulations with effective interactions obtained in ab initio calculations. Thelatter are done taking longitudinal spin fluctuations (LSF) into considerationwithin a quasiclassical phenomenological model. It is demonstrated thatmagnetic state affects greatly the alloy properties and in particular, it isshown that the LSF substantially modify the bonding and interatomicinteractions of fcc Fe-Cr-Ni alloys even at ambient conditions. The calculatedatomic short-range order (SRO) is in reasonable agreement with existingexperimental data for Fe0.56}Cr0.21Ni0.23, which has strong preference for the(001) type ordering between Ni and Cr atoms. A similar ordering tendency isfound for the Fe0.75Cr0.17Ni0.08 alloy composition, which approximatelycorresponds to the widely used 304 and 316 austenitic steel grades.

Atomic configuration and properties of austenitic steels at finite temperature: The effect of longitudinal spin fluctuations