Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe–Mn alloys

Gebhardt, T.; Mušić, Denis; Ekholm, Marcus; Abrikosov, Igor A.; Appen, Jörg von; Dronskowski, Richard; Wagner, D.; Schneider, Jochen M.

doi:10.1016/j.actamat.2010.11.013

Cited by 36 publications

(25 citation statements)

References 53 publications

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“…25 Thus, quantum mechanically guided alloy design strategies have to be based on a sound description of the magnetism of these alloys. 12 Previous work on the FeMn system 12,14,21 based on the EMTO method in combination with the frozen-core approximation has shown that the room temperature lattice constant and bulk modulus can be reproduced with good accuracy by describing the magnetic state with the disordered local moment (DLM) model. We therefore consider this computational method a suitable tool to guide high-throughput experimental work by parameter-free and internally consistent calculations.…”

Section: Computational Detailsmentioning

confidence: 99%

“…18 The magnetic state has been shown to have a crucial impact on ground-state properties of FeMn alloys. 12,18,[21][22][23] In addition, finite temperature magnetic excitations have been demonstrated to be of great importance in transition metals 24 and their alloys, even below the magnetic ordering temperature. 25 Thus, quantum mechanically guided alloy design strategies have to be based on a sound description of the magnetism of these alloys.…”

Section: Computational Detailsmentioning

confidence: 99%

“…In the self-consistency cycle, the core states were kept fixed (frozen-core approximation), and the total energy was converged within 10 −7 Ry. As in previous studies, [12][13][14] we use the local spin density approximation (LSDA) in the self-consistency cycle and evaluate total energy with the generalized gradient approximation (GGA) by Perdew-BurkeErnzerhof (PBE). 15 Magnetic moments are also evaluated based on the LSDA charge density.…”

Section: Computational Detailsmentioning

confidence: 99%

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Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

et al. 2013

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The influence of the valence electron concentration of X in fcc Fe-Mn-X (X=Cr, Co, Ni, Cu) alloys on the elastic and magnetic properties has been studied by means of ab initio calculations for alloy element concentrations of up to 8 at. % X. We observe that Cu increases the bulk-to-shear modulus (B/G) ratio by 19.2%. Simultaneously magnetic moments of Fe and Mn increase strongly. The other alloying elements induce less significant changes in B/G. The trends in B/G may be understood by considering the changes in G induced by the variation in valence electron concentration (VEC). As the VEC is increased, more pronounced metallic bonds are formed, giving rise to smaller shear modulus values. The changes in magnetic moments may be explained by the magnetovolume effect. Alloys with smaller VEC as Fe-Mn exhibit a decrease in local magnetic moments and equilibrium lattice parameters, while alloys with larger VEC as Fe-Mn demonstrate an increase in local magnetic moments and equilibrium lattice parameters. These data provide the basis for the design of Mn-rich steels with enhanced elastic properties.

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Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

Section: Computational Detailsmentioning

confidence: 99%

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Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

et al. 2013

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“…However, giving additional approximations introduced by the Debye-Grüneisen theory [20] we should expect the accuracy of calculated values for  V to be somewhat lower as compared to the interlayer spacing d. At the same time, the CPA, adopted for the treatment of the substitutional disorder is seen to be quite accurate, and does not introduce any additional errors to the calculated lattice parameters and bulk moduli as compared to pure elements. Thus, our theoretical tools are sufficiently accurate for the main purpose of the present work, that is to investigate the phenomenological correlation between macroscopic parameters of the autowaves, λ and V aw and materials specific microscopic parameters, d and It is interesting to point out that magnetic effects, which often strongly influence thermodynamic properties of metallic alloys [20,22,23,29], turn out to be less significant for systems considered in this study. Indeed, both interlayer spacing d and  V , calculated for bcc Fe-Si alloy, as well as for fcc Fe-Cr-Ni alloy turns out to be quite close to each other.…”

Section: Theoretical Calculations Of Materials Specific Microscopic Pmentioning

confidence: 99%

“…For Fe-Si and Fe-Cr-Ni alloys, we considered ferromagnetic, as well as the so-called disordered local moment (DLM) [18] magnetic configurations, the latter being an accurate model for the simulation of the paramagnetic state above the magnetic transition temperature [18,22,23]. Fe-Mn alloys were simulated only within the DLM model, as it gives more accurate description of their elastic properties [29]. Because the CPA does not allow one to treat the effects of local lattice relaxations, they were neglected in the present study.…”

Section: Theoretical Calculations Of Materials Specific Microscopic Pmentioning

confidence: 99%

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

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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.

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Including the effects of pressure and stress in thermodynamic functions

Hammerschmidt

Abrikosov

Alfè

et al. 2013

Physica Status Solidi (b)

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This is an open access article under the terms of the Creative Commons Attribution License, which permits use, distribution and reproduction in any medium, provided the original work is properly cited.Most applications of thermodynamic databases to materials design are limited to ambient pressure. The consideration of elastic contributions to thermodynamic stability is highly desirable but not straight-forward to realise. We present examples of existing physical models for pressure-dependent thermodynamic functions and discuss the requirements for future implementations given the existing results of experiments and first-principles calculations. We briefly summarize the calculation of elastic constants and point out examples of nonlinear variation with pressure, temperature and chemical composition that would need to be accounted for in thermodynamic databases. This is particularly the case if a system melts from different phases at different pressures. Similar relations exist between pressure and magnetism and hence set the need to also include magnetic effects in thermodynamic databases for finite pressure. We present examples to illustrate that the effect of magnetism on stability is strongly coupled to pressure, temperature, and external fields. As a further complication we discuss dynamical instabilities that may appear at finite pressure. While imaginary phonon frequencies may render a structure unstable and destroy a crystal lattice, the anharmonic effects may stabilize it again at finite temperature. Finally, we also outline a possible implementation scheme for strain effects in thermodynamic databases.

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Influence of chemical composition and magnetic effects on the elastic properties of fcc Fe–Mn alloys

Cited by 36 publications

References 53 publications

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

Elastic properties of fcc Fe-Mn-X(X=Cr, Co, Ni, Cu) alloys from first-principles calculations

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

Including the effects of pressure and stress in thermodynamic functions

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