Magnetism and origin of non-monotonous concentration dependence of the bulk modulus in Fe-rich alloys with Si, Ge and Sn: a first-principles study
2006 (English)In: Journal of Physics: Condensed Matter, ISSN 0953-8984, E-ISSN 1361-648X, Vol. 18, no 29, 6677-6689 p.Article in journal (Refereed) Published
Using the first-principles calculations based on the coherent potential approximation, we study the electronic structure, magnetic moments and the bulk modulus of FeX alloys with IVB group elements ( X = Si, Ge, Sn) in the Fe-rich concentration range (x = 0.0 - 0.25), which form a stability region of bcc-related phases. In agreement with experiment, our calculations reproduce well a peculiar non-monotonous behaviour of the bulk modulus in Fe - Si alloys with increasing Si concentration. Such a dependence is found for all bcc-related disordered and partially ordered Fe - Si phases A2, B2 and D0(3), which is in contrast with an earlier suggestion that the non-monotonous bulk modulus behaviour is related to partial ordering in Fe - Si. In addition, our results predict a similar behaviour in Fe - Ge and Fe - Sn alloys. It is shown that the observed behaviour of the bulk modulus is entirely related to the changes of the magnetic properties with chemical composition.
Place, publisher, year, edition, pages
2006. Vol. 18, no 29, 6677-6689 p.
elastic-constants, single-crystals, electron-gas, transition, moments, fields, fe3-xvxsi
IdentifiersURN: urn:nbn:se:kth:diva-15840DOI: 10.1088/0953-8984/18/29/009ISI: 000238970200010ScopusID: 2-s2.0-33745905940OAI: oai:DiVA.org:kth-15840DiVA: diva2:333882
QC 201005252010-08-052010-08-05Bibliographically approved