Magnetic and thermodynamic properties of face-centered cubic Fe–Ni alloys

Lavrentiev, M. Yu.; Wróbel, Jan; Nguyen-Manh, D.; Dudarev, S. L.

doi:10.1039/c4cp01366b

Cited by 62 publications

(58 citation statements)

References 58 publications

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“…This is because Ni 0.8 Fe 0.2 is closer to L1 2 -Ni 3 Fe phase, which is the most stable phase for a Ni-Fe alloy. 58,59 Ni 0.8 Cr 0.2 has a positive mixing energy, which is an indication of a possible phase separation for Ni and Cr. In fact, a solid-solution of Cr with Ni is not stable in the fcc phase when the concentration of Cr increases.…”

Section: Bulk Materialsmentioning

confidence: 99%

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

Zhao

Stocks

Zhang

2016

Phys. Chem. Chem. Phys.

169

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It has been shown that concentrated solid solution alloys possess unusual electronic, magnetic, transport, mechanical and radiation-resistant properties that are directly related to underlying chemical complexity. Because every atom experiences a different local atomic environment, the formation and migration energies of vacancies and interstitials in these alloys exhibit a distribution, rather than a single value as in a pure metal or dilute alloy. Using ab initio calculations based on density functional theory and special quasirandom structure, we have characterized the distribution of defect formation energy and migration barrier in four Ni-based solid-solution alloys: Ni 0.5 Co 0.5 , Ni 0.5 Fe 0.5 , Ni 0.8 Fe 0.2 , and Ni 0.8 Cr 0.2. As defect formation energies in finite-size models depend sensitively on the elemental chemical potential, we have developed a computationally efficient method for determining it which takes into account the global composition and the local short-range order. In addition we have compared the results of our ab initio calculations to those obtained from available embedded atom method (EAM) potentials. Our results indicate that the defect formation and migration energies are closely related to the specific atomic size in the structure, which further determines the elemental diffusion properties. Different EAM potentials yield different features of defect energetics in concentrated alloys, pointing to the need for additional potential development efforts in order to allow spatial and temporal scale-up of defect and simulations, beyond those accessible to ab initio methods.2

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Section: Bulk Materialsmentioning

confidence: 99%

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

Zhao

Stocks

Zhang

2016

Phys. Chem. Chem. Phys.

169

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“…Worth noting is the fact that the impurity interactions are simply related to the enthalpy of solution of the impurity elements in iron [8]. The enthalpy are widely used in developing and testing different models of binary alloys and methods for calculating the alloy parameters [9][10][11]. Moreover, the Mössbauer spectroscopy findings in some cases can be unique i.e.…”

Section: Introductionmentioning

confidence: 99%

An Enthalpy of Solution of Silicon in Iron Studied by ^{57}Fe Mössbauer Spectroscopy

2016

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The room temperature Mössbauer spectra of 57 Fe were measured for Fe1−xSix solid solutions with x in the range 0.01 ≤ x ≤ 0.05. The obtained data were analysed in terms of the binding energy E b between two silicon atoms in the studied materials using the extended Hrynkiewicz-Królas idea. The extrapolated value of E b for x = 0 was used to computation of an enthalpy of solution HFeSi of Si in α-Fe matrix. It was found that the HFeSi value is negative or Si atoms interact repulsively. The result was compared with corresponding values given in the literature which were derived from experimental calorimetric data as well as with the value resulting from the cellular atomic model of alloys by Miedema.

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“…Thus, the approach missed the dependence of the interactions on the magnetic state, volume, as well as on concentration, which strongly influenced the interactions [113][114][115]120], changing them so dramatically that a transformation of the concentration-, volume-and magnetic-state-dependent interactions to the usual concentration-, volumeand magnetic-state-independent forms, as assumed in SIM, seemed to be a formidable and hardly achievable task. As a matter of fact, similar shortcomings of the scheme are relevant to the recent application of the magnetic cluster expansion to simulations of fcc Fe-Ni alloys [121]. Thus, more work can be expected on simulations of Fe-Cr system, as well as on Fe-Cr based alloys containing other alloying elements, like Ni, Mn, and Mo.…”

Section: Phase Stability Of Fe-based Alloysmentioning

confidence: 93%

Recent progress in simulations of the paramagnetic state of magnetic materials

Abrikosov

Ponomareva

Steneteg

et al. 2016

Current Opinion in Solid State and Materials Science

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a b s t r a c tWe review recent developments in the field of first-principles simulations of magnetic materials above the magnetic order-disorder transition temperature, focusing mainly on 3d-transition metals, their alloys and compounds. We review theoretical tools, which allow for a description of a system with local moments, which survive, but become disordered in the paramagnetic state, focusing on their advantages and limitations. We discuss applications of these theories for calculations of thermodynamic and mechanical properties of paramagnetic materials. The presented examples include, among others, simulations of phase stability of Fe, Fe-Cr and Fe-Mn alloys, formation energies of vacancies, substitutional and interstitial impurities, as well as their interactions in Fe, calculations of equations of state and elastic moduli for 3d-transition metal alloys and compounds, like CrN and steels. The examples underline the need for a proper treatment of magnetic disorder in these systems.

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Magnetic and thermodynamic properties of face-centered cubic Fe–Ni alloys

Cited by 62 publications

References 58 publications

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

An Enthalpy of Solution of Silicon in Iron Studied by ^{57}Fe Mössbauer Spectroscopy

Recent progress in simulations of the paramagnetic state of magnetic materials

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Magnetic and thermodynamic properties of face-centered cubic Fe–Ni alloys

Cited by 62 publications

References 58 publications

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2and Ni0.8Cr0.2

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni0.5Co0.5, Ni0.5Fe0.5, Ni0.8Fe0.2and Ni0.8Cr0.2

An Enthalpy of Solution of Silicon in Iron Studied by ^{57}Fe Mössbauer Spectroscopy

Recent progress in simulations of the paramagnetic state of magnetic materials

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Product

Resources

About

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2

Defect energetics of concentrated solid-solution alloys from ab initio calculations: Ni_0.5Co_0.5, Ni_0.5Fe_0.5, Ni_0.8Fe_0.2and Ni_0.8Cr_0.2