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Elastic anharmonicity of bcc Fe and Fe-based random alloys from first-principles calculations
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0001-9317-6205
KTH, School of Industrial Engineering and Management (ITM), Materials Science and Engineering, Applied Material Physics.ORCID iD: 0000-0003-2832-3293
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2017 (English)In: Physical Review B, ISSN 2469-9950, E-ISSN 2469-9969, Vol. 95, no 2, article id 024203Article in journal (Refereed) Published
Abstract [en]

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.

Place, publisher, year, edition, pages
American Physical Society, 2017. Vol. 95, no 2, article id 024203
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Physical Sciences
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URN: urn:nbn:se:kth:diva-201227DOI: 10.1103/PhysRevB.95.024203ISI: 000391852800001Scopus ID: 2-s2.0-85010427119OAI: oai:DiVA.org:kth-201227DiVA, id: diva2:1075449
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QC 20172222

Available from: 2017-02-20 Created: 2017-02-20 Last updated: 2017-11-29Bibliographically approved

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Schönecker, StephanVitos, Levente

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