We have calculated the lattice contribution to the electrical resistivity of body-centered-cubic iron at ambient pressure and two temperatures, 300 K and 500 K, using density functional theory and the Kubo-Greenwood formula. We performed extensive size and k-point sampling tests by including up to 1024-atom cells and up to 10 k points. The calculated resistivities fall within the range of the experimental estimates at 500 K, and overestimate it by only similar to 5% at 300 K.
Lattice electrical resistivity of magnetic bcc iron from first-principles calculations / Alfe, D; Pozzo, M; Desjarlais, Mp. - In: PHYSICAL REVIEW. B, CONDENSED MATTER AND MATERIALS PHYSICS. - ISSN 1098-0121. - 85:2(2012). [10.1103/PhysRevB.85.024102]
Lattice electrical resistivity of magnetic bcc iron from first-principles calculations
Alfe D
;
2012
Abstract
We have calculated the lattice contribution to the electrical resistivity of body-centered-cubic iron at ambient pressure and two temperatures, 300 K and 500 K, using density functional theory and the Kubo-Greenwood formula. We performed extensive size and k-point sampling tests by including up to 1024-atom cells and up to 10 k points. The calculated resistivities fall within the range of the experimental estimates at 500 K, and overestimate it by only similar to 5% at 300 K.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.