Full-Potential KKR Calculations for Lattice Distortion of Impurities in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

Liu, C.; Asato, M.; Fujima, Nobuhisa; Hoshino, T.

doi:10.1007/978-3-319-48764-9_349

Cited by 4 publications

(5 citation statements)

References 5 publications

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“…Królas presented the accurate data for the interaction energies of impurities with PAC-probes (Rh, Pd, In, Sn, Sb) in fcc (Ni, Cu, Pd, Ag, Au), bcc (Fe) and hcp (Rh) metals. 17) We have already shown that the volume size factors of 3d and 4sp impurities (ScGe) in Fe, 18) and most cases of the interaction energies of impurities of PAC-probes (Rh, In, Sn, Sb) in Ag and Pd 19,20) are reproduced very well by the present ab-initio calculations.…”

Section: Introductionsupporting

confidence: 63%

Full-Potential KKR Calculations for Point Defect Energies in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

et al. 2013

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We present systematically ab-initio calculations for defect energies of 3d and 4sp impurities (ScGe) in Fe. The calculations are based on the Generalized-Gradient-Approximation in the density-functional formalism and the full-potential Korringa-Kohn-Rostoker (FPKKR) Green's function method. First we examine the distance dependence, from the 1st-to the 10th-neighbors, of the impurity-impurity (II; I = ScGe) interaction energies (E int ) and show that for most cases, the 1st-neighboring II interaction energies (E 1 int ) are dominant. We found that fundamental features of phase diagrams of Fe-based binary alloys, such as segregation, solid solution and order, known experimentally, may be classified by use of the sign and magnitude of E 1 int . Second we discuss the calculated results for the 1st-and 2nd-neighboring interaction energies of 3d and 4sp impurities with perturbed-angular-correlation (PAC)-probe Sn in Fe. The comparison of the calculated results with available experimental results shows that the observed attraction for SnCo, SnNi and SnCu may be understood by the 1st-neighboring interaction energies of these impurity pairs, while the obsreved repulsion for SnGa, and SnGe by the 2nd-neighboring interaction energies of these impurity pairs. We also discuss the magnetism of single impurities X (= ScCu) in Fe. The anti-parallel coupling to the bulk magnetization of the neighboring Fe atoms is stable for ScMn, while the parallel coupling for FeCu.

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Section: Introductionsupporting

confidence: 63%

Full-Potential KKR Calculations for Point Defect Energies in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

et al. 2013

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“…23) Very recently, using the formalism given by the Kanzaki model, 1,2) we have very accurately reproduced the experimental results for the relative atomic volume changes per impurity (Sc ³ Ge) in Fe. 24,25) The available experimental results for the interatomic distances between impurities and the 1st-NN's in Fe, obtained by the X-ray absorption fine-structure, 26) are also reproduced very well. It is noted that the formalism given by the Kanzaki model is very suitable for the present work, because all the parameters in the Kanzaki model, such as the Hellmann Feynman forces and lattice distortion, caused by impurities in Fe, are estimated accurately by the present ab-initio calculations.…”

Section: Introductionmentioning

confidence: 57%

“…In Sect. 3.3, using the formalism of the Kanzaki model, 1,22,24) we reproduce the available experimental results for the relative atomic volume changes per impurity. All the parameters in the Kanzaki model are determined by the present ab-initio calculations.…”

Section: Calculated Results For Lattice Distortion Of Singlementioning

confidence: 92%

“…Although the preliminary results for single impurities in bcc-Fe have been discussed in Ref. 24), the present paper gives a complete discussion for single impurities. In Sect.…”

Section: Introductionmentioning

confidence: 89%

“…It is noted that the formalism given by the Kanzaki model is very suitable for the present work, because all the parameters in the Kanzaki model, such as the Hellmann Feynman forces and lattice distortion, caused by impurities in Fe, are estimated accurately by the present ab-initio calculations. 24) The purpose of the present paper is to systematically and quantitatively study the lattice distortion effect of substitutional single and two impurities in bcc-Fe. In Sect.…”

Section: Introductionmentioning

confidence: 99%

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Full-Potential KKR Calculations for Lattice Distortion Effect of Point Defect in bcc-Fe Dilute Alloys, Based on the Generalized-Gradient Approximation

et al. 2014

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We present the ab-initio calculations for the lattice distortion effect of substitutional single impurities, I (= Sc ³ Ge, Sn), and substitutional two impurities, II and ISn, in bcc-Fe. Sn is a perturbed-angular-correlation (PAC) probe. The calculations are based on the generalizedgradient-approximation in the density-functional formalism and the full-potential Korringa-Kohn-Rostoker (FPKKR) Green's function method. For single impurities, we show that the available experimental results, such as lattice distortion around the impurities and the atomic volume changes per impurity, are reproduced very well by the present calculations. For two impurities, we clarify the lattice distortion effect on 1st-nearest neighbor (NN) interaction energies of II and ISn pairs in Fe, being a difference between the distortion energies with two impurities located on the infinitely separated sites and on the neighboring sites. We initially show that the lattice distortion effect is very low for the interaction energies between two impurities with a small size-misfit, compared with the host atom, although it becomes high for the interaction energies of two impurities with a large size-misfit. The lattice distortion effect on the II (I = Cr ³ Zn) interaction energies is less than 0.02 eV, while the lattice distortion effect on the ISn (I = Sc, Ge) interaction energies is greater than 0.2 eV. Secondly, we show that we can improve the agreement with the experimental results for the interaction energies of ISn pairs in bcc-Fe, by taking into account the lattice distortion. Finally, we show that the magnetic interaction is important for the lattice distortion of the ISn (I = Cr, Mn) pairs. The high lattice distortion for ISn pairs (I = Cr, Mn) is partly caused by the antiferromagnetic interaction of impurities I with the 1st-NN host atom on the opposite site of the Sn impurity, resulting in the high energy gain (0.13 eV, 0.06 eV) of ISn interaction.

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Full-Potential KKR Calculations for Lattice Distortion Around Impurities in Al-based Dilute Alloys, Based on the Generalized-Gradient Approximation

et al. 2015

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Full-Potential KKR Calculations for Lattice Distortion of Impurities in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

Cited by 4 publications

References 5 publications

Full-Potential KKR Calculations for Point Defect Energies in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

Full-Potential KKR Calculations for Point Defect Energies in Fe-Based Dilute Alloys, Based on the Generalized-Gradient Approximation

Full-Potential KKR Calculations for Lattice Distortion Effect of Point Defect in bcc-Fe Dilute Alloys, Based on the Generalized-Gradient Approximation

Full-Potential KKR Calculations for Lattice Distortion Around Impurities in Al-based Dilute Alloys, Based on the Generalized-Gradient Approximation

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