Calculated magnetic properties of binary alloys between Fe, Co, Ni, and Cu

James, P.; Eriksson, Olle; Johansson, Börje; Abrikosov, Igor A.

doi:10.1103/physrevb.59.419

Cited by 152 publications

(125 citation statements)

References 57 publications

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“…By contrast, the behavior of Fe moments is less predictable, as the magnitude of Fe moments is only slightly ruled by its local chemistry. These results are consistent with the work published by James et al 52 who found that in binary alloys, the Fe moment is mostly correlated with its chemical surrounding, while the Ni moment depends more on the magnetic surrounding. Finally, a number of moment flips occur during the course of the calculation, in particular when starting with a PM phase.…”

Section: Reference State Calculationssupporting

confidence: 83%

“…The trends are clear: Cr atoms tend to be antiferromagnetic with respect to the 1nn Fe moments, as is the case in bcc Fe-Cr alloys, 50 and their local magnetic moments range from − 1.5μ B to 1.5μ B . Conversely, the Ni moments are ferromagnetic with respect to the 1nn Fe moments, as is the case in bcc Fe-Ni alloys, 51,52 and their local magnetic moments range from − 0.4μ B to 0.4μ B . It has to be noted that Fe forms 70% of our model alloy and therefore many Fe-rich environments exist.…”

Section: Reference State Calculationsmentioning

confidence: 99%

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First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

Piochaud¹,

Klaver²,

Adjanor³

et al. 2014

Phys. Rev. B

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The influence of the local environment on vacancy and self-interstitial formation energies has been investigated in a face-centered-cubic (fcc) Fe-10Ni-20Cr model alloy by analyzing an extensive set of first-principle calculations based on density functional theory. Chemical disorder has been considered by designing special quasirandom structures and four different collinear magnetic structures have been investigated in order to determine a relevant reference state to perform point defect calculations at 0 K. Two different convergence methods have also been used to characterize the importance of the method on the results. Although our fcc Fe-10Ni-20Cr would be better represented in terms of applications by the paramagnetic state, we found that the antiferromagnetic single-layer magnetic structure was the most stable at 0 K and we chose it as a reference state to determine the point defect properties. Point defects have been introduced in this reference state, i.e., vacancies and Fe-Fe, Fe-Ni, Fe-Cr, Cr-Cr, Ni-Ni, and Ni-Cr dumbbell interstitials oriented either parallel or perpendicular to the single layer antiferromagnetic planes. Each point defect studied was introduced at different lattice sites to consider a sufficient variety of local environments and analyze its influence on the formation energy values. We have estimated the point defect formation energies with linear regressions using variables which describe the local environment surrounding the point defects. The number and the position of Ni and Cr first nearest neighbors to the point defects were found to drive the evolution of the formation energies. In particular, Ni is found to decrease and Cr to increase the vacancy formation energy of the model alloy, while the opposite trends are found for the dumbbell interstitials. This study suggested that, to a first approximation, the first nearest atoms to point defects can provide reliable estimates of point defect formation energies.

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Section: Reference State Calculationssupporting

confidence: 83%

Section: Reference State Calculationsmentioning

confidence: 99%

First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

Piochaud¹,

Klaver²,

Adjanor³

et al. 2014

Phys. Rev. B

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“…The alloy Fe-Co has often been considered a promising candidate for rare earth free permanent magnets [2][3][4] . Its very high intrinsic magnetic moment 5,6 is one prerequisite. The second requirement for a powerful permanent magnet is a strong magnetic anisotropy.…”

Section: Introductionmentioning

confidence: 99%

Increased magnetocrystalline anisotropy in epitaxial Fe-Co-C thin films with spontaneous strain

Reichel

Giannopoulos

Kauffmann-Weiss

et al. 2014

Journal of Applied Physics

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Rare earth free alloys are in focus of permanent magnet research since the accessibility of the elements needed for nowadays conventional magnets is limited. Tetragonally strained iron-cobalt (Fe-Co) has attracted large interest as promising candidate due to theoretical calculations. In experiments, however, the applied strain quickly relaxes with increasing film thickness and hampers stabilization of a strong magnetocrystalline anisotropy. In our study we show that already 2 at% of carbon substantially reduce the lattice relaxation leading to the formation of a spontaneously strained phase with 3 % tetragonal distortion. In these strained (Fe 0.4 Co 0.6 ) 0.98 C 0.02 films, a magnetocrystalline anisotropy above 0.4 MJ/m 3 is observed while the large polarization of 2.1 T is maintained. Compared to binary Fe-Co this is a remarkable improvement of the intrinsic magnetic properties. In this paper, we relate our experimental work to theoretical studies of strained Fe-Co-C and find a very good agreement.

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“…Подальшого розвитку набули й методи, що базуються на набли-женнях сильного зв'язку та МТ-орбіталей [55,[59][60][61][62][63][64][65][66][67], які також дозволяють, окрім атомового впорядкування, дослідити й магнетні властивості металів і стопів з домішками. Важливе місце у сучасній фізиці твердого тіла займають також першопринципні методи, що базуються на прямому чисельному моделюванні фізичних власти-востей великих кластерів [61], зокрема, методою Монте-Карло [51,68].…”

Section: методи опису енергетичного спектру електронів та спектру часunclassified

Influence of an Anharmonicity and Electron–Phonon Interaction on a Frequency Spectrum of Crystals with the Hexagonal Close-Packed Lattice

2011

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В огляді розглянуто основні методи опису енергетичного спектру електро-нів та спектру частот коливань атомів кристалічної ґратниці. Зроблено огляд основних метод дослідження впливу ефектів ангармонізму на фізич-ні властивості матеріялів та спектер частот коливань кристалічної ґратни-ці. Описано самоузгоджене гармонічне наближення, що базується на мето-ді двочасових Ґрінових функцій. В рамках цього наближення записано рі-внання руху для Ґрінових функцій «зміщення-зміщення», яке схоже на рівнання руху в гармонічному наближенні, але силові постійні будуть пе-ренормованими і визначаться термодинамічним усередненням других по-хідних потенціялу, а не їх рівноважним значенням. Досліджено вплив ефектів ангармонізму та електронної підсистеми на спектер частот криста-лічної ґратниці гексагонального щільнопакованого кристалу Ti 0,93 Al 0,07 .In a given review, the basic methods for description of the energy spectrum of electrons and the frequency spectrum of atomic vibrations of the crystal lattice are considered. The basic methods for investigation of influence of the anharmonicity effects on the physical properties of materials and a frequency spectrum of vibrations of the crystal lattice are reviewed. The self-consistent harmonic approximation, which is based on the method of double-time Green's functions, are described. Within the scope of this approximation, the equation of motion for the 'displacements-displacements' Green's functions, which is similar to the equation of motion in the harmonic approximation, is derived, but the force constants are renormalized and are determined by the thermodynamical averaging of second derivatives of potential rather than their equilibrium values. Appearances of the anharmonicity effects in the vibrational spectrum of the Ti 0.93 Al 0.07 hexagonal close-packed crystal lattice Успехи физ. мет. / Usp. Fiz. Met. 2011, т. 12, сс. 389-450 Îòòèñêè äîñòóïíû íåïîñðåäñòâåííî îò èçäàòåëÿ Ôîòîêîïèðîâàíèå ðàçðåøåíî òîëüêî â ñîîòâåòñòâèè ñ ëèöåíçèåé 2011 ÈÌÔ (Èíñòèòóò ìåòàëëîôèçèêè èì. Ã. Â. Êóðäþìîâà ÍÀÍ Óêðàèíû) Íàïå÷àòàíî â Óêðàèíå.

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Calculated magnetic properties of binary alloys between Fe, Co, Ni, and Cu

Cited by 152 publications

References 57 publications

First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

First-principles study of point defects in an fcc Fe-10Ni-20Cr model alloy

Increased magnetocrystalline anisotropy in epitaxial Fe-Co-C thin films with spontaneous strain

Influence of an Anharmonicity and Electron–Phonon Interaction on a Frequency Spectrum of Crystals with the Hexagonal Close-Packed Lattice

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