Journal
PHYSICAL REVIEW B
Volume 94, Issue 10, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.94.104111
Keywords
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Funding
- Swedish Research Council (VR project) [2015-05538]
- European Research Council grant
- VINNEX center Hero-m - Swedish Governmental Agency for Innovation Systems (VINNOVA), Swedish industry
- Royal Institute of Technology (KTH)
- Austrian federal government (Bundesministerium fur Verkehr, Innovation und Technologie and Bundesministerium fur Wirtschaft, Familie und Jugend) within the framework of the COMET Funding Programme
- Swedish Research Council [2015-05538] Funding Source: Swedish Research Council
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High-temperature atomic configurations of fcc Fe-Cr-Ni alloys with alloy composition close to austenitic steel are studied in statistical thermodynamic simulations with effective interactions obtained in ab initio calculations. The latter are done taking longitudinal spin fluctuations (LSF) into consideration within a quasiclassical phenomenological model. It is demonstrated that the magnetic state affects greatly the alloy properties, and in particular, it is shown that the LSF substantially modify the bonding and interatomic interactions of fcc Fe-Cr-Ni alloys even at ambient conditions. The calculated atomic short-range order is in reasonable agreement with existing experimental data for Fe0.56Cr0.21Ni0.23, which has strong preference for the (001)-type ordering between Ni and Cr atoms. A similar ordering tendency is found for the Fe0.75Cr0.17Ni0.08 alloy composition, which approximately corresponds to the widely used 304 and 316 austenitic steel grades.
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