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Extra info for Alloy Steel - Properties and Use
Surface data is taken from two-dimensional polynomial fit and the calculated bulk values (shown by symbols) are connected by spline curves. The surface has the same composition as the bulk. 5. Conclusion Magnetoelastic phenomena in magnetic materials and, in particular, in alloy steels have been known for a long time. However, the magnetic effects on the stacking fault energies and elastic constants of magnetic materials in their paramagnetic state have been less well documented. Here, using first-principles computational methods, we have investigated the atomic-scale chemical, magnetic and structural effects behind the elastic properties and stacking fault energies of paramagnetic Fe-Cr-Ni alloys.
The predicted surface chemical threshold has recently been confirmed by an independent theoretical study by Kiejna and Wachowicz (Kiejna & Wachowicz, 2008). Using the present achievements of the first-principles quantum mechanical approach many previously controversial results can now be merged into a consistent model of Fe-rich Fe-Cr alloys. Before going into the details of the calculated surface properties we discuss some common procedures related to the first-principles surface calculations.
W. (2006). Magnetism and thermodynamics of defect-free Fe-Cr alloys. Phys. Rev. B, 74, 094435. , & Skriver, H. L. (2000). in Electronic Structure and Physical Properties of Solids: the Uses of the LMTO Method, Lectures Notes in Physics, . Berlin: SpringerVerlag. Labusch, R. (1972). Statistical theories of solid solution hardening. , 20, 917. Lince, J. , Didziulis, S. , Shuh, D. , Durbin, T. , & Yarmoff, J. A. (1992). 16(001) surface studied by photoelectron spectroscopy. Surf. , 277, 43. Lo, K.