Two-band modeling of α -prime phase formation in Fe-Cr
@article{Olsson2005TwobandMO, title={Two-band modeling of $\alpha$ -prime phase formation in Fe-Cr}, author={P{\"a}r A. T. Olsson and Janne Wallenius and Christophe Domain and Kai Nordlund and Lorenzo Malerba}, journal={Physical Review B}, year={2005}, volume={72}, pages={214119} }
We have developed a two-band model of Fe-Cr, fitted to properties of the ferromagnetic alloy. Fitting many-body functionals to the calculated mixing enthalpy of the alloy and the mixed interstitial ...
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References
SHOWING 1-10 OF 55 REFERENCES
Relation between thermal expansion and interstitial formation energy in pure Fe and Cr
- Materials Science
- 2005
Development of an interatomic potential for phosphorus impurities in α-iron
- Materials Science
- 2004
We present the derivation of an interatomic potential for the iron–phosphorus system based primarily on ab initio data. Transferability in this system is extremely problematic, and the potential is…
Monte Carlo studies of vacancy migration in binary ordered alloys: I
- Materials Science
- 1966
Using a Monte Carlo technique, a simulation study is made of vacancy migration in the binary ordered alloys AB (simple cubic) and B3A (face-centred cubic). The resulting self-diffusion is calculated…
Phase diagram of an empirical potential: The case of Fe-Cu
- Materials Science
- 2003
Molecular dynamics simulations are used to calculate the Gibbs free energy in the entire compositional range of Fe-Cu alloys described with a set of embedded atom potentials available in the…
A study of the effect of ageing temperature on phase separation in Fe45%Cr alloys
- Materials Science
- 1995
Modeling of chromium precipitation in Fe-Cr alloys
- Materials Science
- 2004
Fe-Cr alloys form the basis of many industrially important steels. Due to their excellent resistance to radiation induced swelling, ferritic steels are expected to be used for critical structural…
The evolution of magnetic order in CrFe alloys. II. Onset of ferromagnetism
- Materials Science, Physics
- 1983
For pt.I see ibid., vol.13, p.441 (1983). The magnetic phase diagram for CrFe alloys was determined by neutron scattering and low-field magnetisation. Two critical concentrations were found as the…