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Longitudinal spin f...
Longitudinal spin fluctuation contribution to thermal lattice expansion of paramagnetic Fe
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- Dong, Zhihua (författare)
- KTH,Tillämpad materialfysik
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- Li, Wei (författare)
- KTH,Tillämpad materialfysik
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- Chen, Dengfu (författare)
- Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400030, Peoples R China.
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- Schönecker, Stephan (författare)
- KTH,Tillämpad materialfysik
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- Long, Mujun (författare)
- Chongqing Univ, Coll Mat Sci & Engn, Chongqing 400030, Peoples R China.
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- Vitos, Levente (författare)
- KTH,Uppsala universitet,Materialteori,KTH Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.;Wigner Res Ctr Phys, Res Inst Solid State Phys & Opt, POB 49, H-1525 Budapest, Hungary.,Tillämpad materialfysik,Tillämpad fysik
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(creator_code:org_t)
- American Physical Society, 2017
- 2017
- Engelska.
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Ingår i: Physical Review B. - : American Physical Society. - 2469-9950 .- 2469-9969. ; 95:5
- Relaterad länk:
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https://urn.kb.se/re...
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https://doi.org/10.1...
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https://urn.kb.se/re...
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Abstract
Ämnesord
Stäng
- Using an efficient first-principles computational scheme for paramagnetic body-centered cubic (bcc) and face-centered cubic (fcc) Fe, we investigate the impact of thermal longitudinal spin fluctuations (LSFs) on the thermal lattice expansion. The equilibrium physical parameters are derived from the self-consistent Helmholtz free energy, in which the LSFs are considered within the adiabatic approximation and the anharmonic lattice vibration effect is included using the Debye-Gruneisen model taking into account the interplay between thermal, magnetic, and elastic degrees of freedom. Thermal LSFs are energetically more favorable in the fcc phase than in the bcc one giving a sizable contribution to the linear thermal expansion of gamma-Fe. The present scheme leads to accurate temperature-dependent equilibriumWigner-Seitz radius, bulk modulus, and Debye temperature within the stability fields of the two phases and demonstrates the importance of thermal spin fluctuations in paramagnetic Fe.
Ämnesord
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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