Ab initio study for magnetism in Ni2MnAl full-Heusler alloy: A cluster expansion approach for total energy

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

doi:10.1016/j.jallcom.2010.02.057

Cited by 19 publications

(10 citation statements)

References 22 publications

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“…9) It is noted that the II interaction energies correspond to the 2-body interaction energies in the ab-initio real-space cluster expansion approach for the total energies of ordered and disordered alloys. 14) We have recently shown that the ab-initio real-space cluster expansion approach may be even quantitatively useful for the study of atomic structures and magnetism of alloys because the total energies of alloys may be reproduced very accurately by including only the low-order terms such as 2-body and 3-body interaction energies, although the 2-body interaction is fairly long-ranged. 14) For example, the band energy of Ni 2 MnAl is reproduced within the error of 1 mRy per atom, by our real-space cluster expansion, if the 2-body interaction up to the 10-th neighbors is included.…”

Section: Introductionmentioning

confidence: 99%

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: Introductionmentioning

confidence: 99%

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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“…Thus, the n-body IEs are determined uniquely and successively from the low body to high body and independent on the X concentration. According to our experiences, the 2-body IEs are very small beyond the 10-th nn pair 35,10) and the n-body IEs become smaller and smaller with the increase in n and the total contribution from the 4-body IEs is very small compared with those from the 2-body and 3-body IEs. 7,8,10) Thus, in the present paper, we examine the 2-body up to the 20th-nn and the 3-body IEs in two cubes in fcc and the 4-body IEs in one cube in fcc, as shown in Figs.…”

Section: Real Space Cluster Expansion For Total Energies Ofmentioning

confidence: 66%

“…According to our experiences, the 2-body IEs are very small beyond the 10-th nn pair 35) and the n-body IEs become smaller and smaller with the increase in n, and the 4-body IEs is very small compared with 2-body and 3-body IEs. 25,7,8,10) The purpose of the present paper is to clarify the accuracy and convergence of the present RSCE for the total energies of the Pd 3 X (X = Ru, Rh) alloys in L1 2 structure, including up to the 4-body IEs. In Sect.…”

Section: Introductionmentioning

confidence: 95%

Real Space Cluster Expansion for Total Energies of Pd-Rich PdX (X = Rh, Ru) Alloys, Based on Full-Potential KKR Calculations: An Approach from a Dilute Limit

Liu¹,

Asato

Fujima

et al. 2018

Mater. Trans.

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We study the accuracy and convergence of the real space cluster expansion (RSCE) for the internal energies in the free energies of Pd-rich PdX (X = Rh, Ru) alloys, being used to study the phase stability and phase equilibria of Pd-rich PdX alloys in fcc structure. In the present RSCE from a dilute limit, the X atoms of minor element are treated as impurities in Pd. The n-body interaction energies (IEs) among X impurities in Pd are determined uniquely and successively from the low body to high body, by the ab-initio calculations based on the full-potential Korringa-Kohn-Rostoker Green's function method (FPKKR) for the perfect and impurity systems (Pd-host and X n in Pd, n = 1³4), combined with the generalized gradient approximation in the density functional theory. We show that the total energies of the ordered Pd 3 X (X = Rh, Ru; X-concentration = 25%) alloys in L1 2 structure, obtained by the screened FPKKR band calculations, are reproduced very well (within the error of ³1 mRy per atom) by the present RSCE including the 2-body IEs up to the 20th nearest neighboring pair (X 2) and the 3-body IEs up to the clusters (X 3) in the two cubic cells in fcc structure. We clarify the contribution from each term (of the 0³4 body terms) in the RSCE to the total energies of Pd-rich PdX alloys, the distance dependence of the 2-body (X 2) IEs, and the cluster-size dependence of 3-body (X 3) and 4-body (X 4) IEs. It is also shown that the contribution from the n-body (n = 2³4) IEs becomes smaller and smaller with the increase in n and that the contribution from the 4-body IEs is very small (less than ³0.2 mRy per atom).

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“…For example, the band energy of Ni 2 MnAl is reproduced within the error of 1 mRy per atom by our real-space cluster expansion, if the 2-body interaction up to 10th-NN's is included. 20) In the preceding paper, 21) we have shown that the fundamental features of the Fe-based binary alloys FeI (I = Sc ³ Ge) are understood in the same way. Using the calculations neglecting the lattice distortion caused by the introduction of impurities, we also well reproduced the experimental results for the interaction energies of impurities with the Sn PAC-probe in Fe.…”

Section: Introductionmentioning

confidence: 92%

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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Ab initio study for magnetism in Ni2MnAl full-Heusler alloy: A cluster expansion approach for total energy

Cited by 19 publications

References 22 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

Real Space Cluster Expansion for Total Energies of Pd-Rich PdX (X = Rh, Ru) Alloys, Based on Full-Potential KKR Calculations: An Approach from a Dilute Limit

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

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