Magnetic phase diagram of<mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Fe</mml:mi></mml:mrow><mml:mrow><mml:mn>8</mml:mn><mml:mn>0</mml:mn><mml:mo>−</mml:mo><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Ni</mml:mi></mml:mrow><mml:mrow><mml:mi>x</mml:mi></mml:mrow></mml:msub></mml:mrow><mml:mrow><mml:msub><mml:mrow><mml:mi mathvariant="normal">Cr</mml:mi></mm

Majumdar, Amit; Blanckenhagen, P. von

doi:10.1103/physrevb.29.4079

Cited by 112 publications

(49 citation statements)

References 23 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…By contrast, the crystallographic phase remains fcc for the PM state. The AFM1 state is found to have the lowest energy, in agreement with the detailed magnetic measurements performed in polycrystalline Fe 80−x Ni x Cr 20 alloys by Majumdar et al at the composition of the Fe-10Ni-20Cr model alloy at 0 K. 21 One interesting result obtained from these calculations is that we found that the relaxed moments carried by the Ni atoms, m Ni DFT , and the Cr atoms, m Cr DFT , depend strongly on the sum of the moments of their Fe first nearest neighbors (1nn). This is illustrated in Fig.…”

Section: Reference State Calculationssupporting

confidence: 89%

“…Another critical issue is to model the PM state in γ -Fe since austenitic SS are PM at temperatures where nuclear reactors operate. However, a difficulty arises at 0 K where austenitic SS seem to be antiferromagnetic (AFM), 21 which is certainly not the most relevant state in order to be representative of a high temperature PM state. Furthermore, reliable first-principles calculations of the PM state are not trivial 22 and there remains some debate about whether the paramagnetism is better represented as itinerant or involves localized moments on the ions.…”

Section: Introductionmentioning

confidence: 99%

“…In particular, at low temperatures, the magnetic phase of γ -Fe 80−x Ni x Cr 20 alloys (10 < x < 30) can have an antiferromagnetic phase, a spin-glass ordering, or a mixture between spin-glass ordering and FM ordering as the Ni content increases. 21 Despite the difficulties presented above, first-principles calculations still have a key role to play in such a context due to their ability to provide predictive information about the complex interplay occurring between the electronic and structural degrees of freedom in complex systems. To our knowledge, DFT studies of concentrated austenitic Fe-Ni-Cr alloys are few [27][28][29][30][31] and are only based on the coherent potential approximation (CPA).…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

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

Piochaud¹,

Klaver²,

Adjanor³

et al. 2014

Phys. Rev. B

View full text Add to dashboard Cite

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.

show abstract

Section: Reference State Calculationssupporting

confidence: 89%

Section: Introductionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

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

Piochaud¹,

Klaver²,

Adjanor³

et al. 2014

Phys. Rev. B

View full text Add to dashboard Cite

show abstract

“…At the same time, we would like to call attention to the following important fact. Fe-Cr-Ni alloys with compositions relevant for the present study have very low magnetic ordering temperature, and at room temperature they are paramagnetic [30]. As emphasized in Ref.…”

Section: Theoretical Calculations Of Materials Specific Microscopic Pmentioning

confidence: 50%

Significant correlation between macroscopic and microscopic parameters for the description of localized plastic flow auto-waves in deforming alloys

Баранникова

Ponomareva

Зуев

et al. 2012

Solid State Communications

View full text Add to dashboard Cite

Understanding of mechanical properties of materials and a possibility to predicting them from ab initio calculations have fundamental importance for solid state theory. In this work we establish a significant correlation between the product of the macroscopic parameters of localized plastic flow auto-waves in deforming alloys, their length and propagation rate and the product of the microscopic (lattice) parameters of these materials, the spacing between close-packed planes of the lattice and the rate of transverse elastic waves. Thus, these products can be regard as invariants of plastic and elastic deformation processes, respectively. Moreover, the established regularity suggests that the elastic and the plastic processes simultaneously involved in the deformation are closely related. Our work also demonstrates that ab initio simulations can be used for the prediction of parameters of localized plastic flow auto-waves in deforming alloys.

show abstract

“…Austenitic www.intechopen.com Alloy Steel -Properties and Use 4 stainless steels form the largest sub-category of stainless steels and comprise a significant amount of Ni as well. At low temperature, these alloys exhibit a rich variety of magnetic structures as a function of chemical composition, ranging from ferromagnetic phase to spinglass and antiferromagnetic alignments (Majumdar & Blanckenhagen, 1984). At ambient conditions, Ni changes the ferromagnetic -Fe structure to the paramagnetic -Fe structure.…”

Section: Introductionmentioning

confidence: 99%