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Magnetism and origi...
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
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Khmelevska, T. (författare)
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Khmelevskyi, S. (författare)
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- Ruban, Andrei V. (författare)
- KTH,Tillämpad materialfysik
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Mohn, P. (författare)
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(creator_code:org_t)
- 2006-06-30
- 2006
- Engelska.
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Ingår i: Journal of Physics. - : IOP Publishing. - 0953-8984 .- 1361-648X. ; 18:29, s. 6677-6689
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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Abstract
Ämnesord
Stäng
- 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.
Nyckelord
- elastic-constants
- single-crystals
- electron-gas
- transition
- moments
- fields
- fe3-xvxsi
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
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