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Elastic anharmonici...
Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations
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- Li, Xiaoqing (författare)
- Uppsala universitet,Materialteori
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- Schönecker, Stephan (författare)
- KTH,Tillämpad materialfysik,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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- Zhao, Jijun (författare)
- Dalian Univ Technol, Coll Adv Sci & Technol, Sch Phys & Optoelect Technol, Dalian 116024, Peoples R China.;Dalian Univ Technol, Minist Educ, Key Lab Mat Modificat Laser Electron & Ion Beams, Dalian 116024, Peoples R China.
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- Vitos, Levente (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,Uppsala Univ, Div Mat Theory, Dept Phys & Astron, Box 516, SE-75120 Uppsala, Sweden.;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.
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- Johansson, Börje (författare)
- Uppsala universitet,KTH,Tillämpad materialfysik,Materialteori,Royal Inst Technol, Dept Mat Sci & Engn, Appl Mat Phys, SE-10044 Stockholm, Sweden.
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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. ; 95:2
- 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
- We systematically investigate elastic anharmonic behavior in ferromagnetic body-centered cubic (bcc) Fe and Fe1-xMx (M = Al, V, Cr, Co, or Ni) random alloys by means of density-functional simulations. To benchmark computational accuracy, three ab initio codes are used to obtain the complete set of second-and third-order elastic constants (TOECs) for bcc Fe. The TOECs of Fe1-xMx alloys are studied employing the first-principles alloy theory formulated within the exact muffin-tin orbital method in combination with the coherent-potential approximation. It is found that the alloying effects on C-111, C-112, and C-123, which are governed by normal strains only, are more pronounced than those on C-144, C-166, and C-456, which involve shear strains. Remarkably, the magnitudes of all TOECs but C-123 decrease upon alloying with Al, V, Cr, Co, or Ni. Using the computed TOECs, we study compositional effects on the pressure derivatives of the effective elastic constants (dB(ij)/dP), bulk (dK/dP), and shear moduli (dG/dP) and derive longitudinal acoustic nonlinearity parameters (beta). Our predictions show that the pressure derivatives of K and G decrease with x for all solute elements and reveal a strong correlation between the compositional trends on dK/dP and dG/dP arising from the fact that alloying predominantly altersdB(11)/dP. The sensitivity of dB(11)/dP to composition is attributed to intrinsic alloying effects as opposed to lattice parameter changes accompanying solute addition. For Fe and the considered Fe-based alloys, beta along high-symmetry directions orders as beta[111] > beta[100] > beta[110], and alloying increases the directional anisotropy of beta but reduces its magnitude.
Ämnesord
- NATURVETENSKAP -- Fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences (hsv//eng)
- NATURVETENSKAP -- Fysik -- Den kondenserade materiens fysik (hsv//swe)
- NATURAL SCIENCES -- Physical Sciences -- Condensed Matter Physics (hsv//eng)
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