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First principles calculation of finite temperature magnetism in Fe and Fe3C
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View: Figures


Image of FIG. 1.
FIG. 1.

(Color online) The unnormalized logarithmic Wang–Landau density of states for a periodic system of 250 iron atoms (a) and 128 atom cementite (b).

Image of FIG. 2.
FIG. 2.

(Color online) Specific heat for periodic 16 and 250 iron atom systems calculated from the density of states in atomic units. A respective transition temperature of 670 and 980 K can be read of these graphs.

Image of FIG. 3.
FIG. 3.

(Color online) Specific heat for periodic in atomic units. The peak in the specific heat corresponds to a magnetic transition temperature of 425 K.

Image of FIG. 4.
FIG. 4.

(Color online) Specific heat for 250 Fe atoms around the Curie temperature. Note that the qualitative difference in the behavior below TC , when compared with the experimental result and other calculations, results from the early termination of the Monte Carlo process that does not properly account for the low energy behavior of the Wang–Landau DOS.


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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: First principles calculation of finite temperature magnetism in Fe and Fe3C