Theoretical analysis of the alloying system and design of new nickel-base superalloys

Logunov, A. V.; Razumovskiǐ, I. M.; Stroganov, G. B.; Ruban, Andrei V.; Razumovskii, V. I.; Larionov, V. N.; Оспенникова, О. Г.; Poklad, V. A.

doi:10.1134/s1028335808080089

Cited by 11 publications

(11 citation statements)

References 6 publications

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“…2d. Contrary to our previous studies [16,29], in the present work the effect of magnetism on cohesive energy is explicitly included. The results, however, do not change much: most of transition metals still provide positive v (i.e.…”

Section: Partial Cohesive Energies Of Impurities In Bulk Nimentioning

confidence: 81%

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

2015

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Section: Partial Cohesive Energies Of Impurities In Bulk Nimentioning

confidence: 81%

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

2015

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“…Partial cohesive energies of some elements in Ni-base alloys were reported in our previous work [1,2]. From the bond strengthening point of view, the "best" elements found were W, Ta and Re.…”

Section: Partial Cohesive Energiesmentioning

confidence: 99%

“…These are combined with (somewhat improved) previous calculations of the partial cohesive energies [1,2] which determine the contribution of each element into the bonding strength in the bulk, to arrive at some suggestion on impurities suitable for microalloying in NBS.…”

Section: Introductionmentioning

confidence: 99%

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Analysis of the Alloying System in Ni-Base Superalloys Based on <i>Ab Initio</i> Study of Impurity Segregation to Ni Grain Boundary

Razumovskiy

Lozovoi

Razumovskiǐ³

et al. 2011

AMR

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Abstract.A new approach to the design of Ni-based polycrystalline superalloys is proposed. It is based on a concept that under given structural conditions, the performance of superalloys is determined by the strength of interatomic bonding both in the bulk and at grain boundaries of material. We characterize the former by the cohesive energy of the bulk alloy, whereas for the latter we employ the work of separation of a representative high angle grain boundary. On the basis of our first principle calculations we suggest Hf and Zr as "minor alloying additions" to Ni-based alloys. Re, on the other hand, appears to be of little importance in polycrystalline alloys.

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“…The commitment to the GB research topic, was motivated by the industrial challenges facing fabrication and aging of nickel based materials. Also experimental studies were constrained to investigate one impurity alone without the influence of other impurities 3,4 . In the literature, there are mainly four systematic studies on the effect of impurities in Nickel ∑5 GBs based on density functional theory (DFT) calculations 2,5–7 .…”

Section: Introductionmentioning

confidence: 99%

Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries

Bentria

Lefkaier

Benghia

et al. 2019

Sci Rep

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The fracture path follows grain boundaries (GB) in most metallic system under tensile test. In general, impurities, even in ppm concentration, that segregate to these boundaries can remarkably change materials mechanical properties. Predicting impurities segregation effects in Nickel super-alloys might not be seen as intuitive and perhaps more fundamental understanding is needed. We performed a density functional theory calculation to elucidate the effect of eight light elements (B, C, N, O, Al, Si, P and S) and twelve transition metal elements (Tc, Ti, V, Cr, Mn, Zr, Nb, Mo, Hf, Ta, W, Re) on Nickel ∑5(210) grain boundary formation and its Ni free surface. The effect of impurities was carefully examined by calculating different properties such as segregation, binding and cohesive energies, strengthening/embrittling potency and the theoretical tensile strength. Additionally, we employed the electron density differences and magnetic effects to explain why and how impurities such as B, S, V, Nb, Mn and W affect Nickel ∑5 GB. We used the generated data calculated on equal footing, to develop a fundamental understanding on impurity effect. A clear and strong correlation is found between difference in magnetic moment change between isolated and imbedded impurity atom on one hand and the tensile strength on the other hand. The higher the loss of the magnetic moment, the more the impurity consolidates the GB.

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Theoretical analysis of the alloying system and design of new nickel-base superalloys

Cited by 11 publications

References 6 publications

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

First-principles-aided design of a new Ni-base superalloy: Influence of transition metal alloying elements on grain boundary and bulk cohesion

Analysis of the Alloying System in Ni-Base Superalloys Based on <i>Ab Initio</i> Study of Impurity Segregation to Ni Grain Boundary

Toward a better understanding of the enhancing/embrittling effects of impurities in Nickel grain boundaries

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