Effect of Re content on elastic properties of B2 NiAl from ab initio calculations

Ponomareva, A. V.; Vekilov, Yu. Kh.; Abrikosov, Igor A.

doi:10.1016/j.jallcom.2012.12.103

Cited by 30 publications

(13 citation statements)

References 26 publications

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“…B2-CoAl, NiAl and γ'-Ni3Al are the only stable end-members, and experimental results for these are included in Table 2. Present C ij and B 0 results for B2-CoAl and NiAl agree well with experimental findings [71][72][73][74][75] at various temperatures as well as other first-principles calculations [76,77]. It should be noted that C ij decreases as a function of temperature.…”

Section: First-principles Resultssupporting

confidence: 87%

Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni

Liu

Lindwall

Gheno

et al. 2016

Calphad

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the modeling of the subsystems, especially Al-Co-Ni and Co-Cr-Ni, necessary in building a coherent Al-Co-Cr-Ni quaternary description. Some modifications are made in the description of the Al-Co-Cr [5] system and are discussed in detail later in the manuscript. The quaternary Al-Co-Cr-Ni system is studied in a separate publication [8].While B2 (β, , simple cubic type) and fcc-A1 (γ, , disordered f.c.c.) are the desired phases in MCrAlY coatings, all other phases must be modeled to give an accurate overall description of phase stability in the system. These include bcc-A2 (α, , disordered b.c.c.), 3 Pm m 3 Fm m 3 Im m 3 hcp-A3 (ε, , disordered h.c.p.), L1 2 (γ', , simple cubic type), sigma (σ, , Frank-Kasper, Figure 1 (a)) and the binary intermetallics. The present paper focuses on evaluating and modeling the important ternary alloy systems found in the Al-Co-Cr-Ni quaternary in order to produce meaningful extrapolations without the need of excessive higher order parameters. First-principles calculations based on density functional theory (DFT) are performed to supplement the lack of experimentally measured thermochemical data. By effectively combining these results with experimental information from the literature, energetically accurate parameters in the lower order systems are evaluated. Ultimately, this model will be used in the construction of a multicomponent Al-Co-Cr-Ni database in future work. 2 Literature review 2.1 Binary models used in the present workThe assessment of the Al-Co binary by Dupin and Ansara [9] reproduces all experimental results available in the literature satisfactorily and is hence adopted in the present work. The model for B2 in the original Al-Co binary was asymmetrical and was changed to the orderdisorder model by Liu et al. in previous work on the system [5], which is adopted here. The Al-Cr assessment by Saunders, which can be found in the COST507 [10] database, is also accepted without modification. The assessment for the Al-Ni binary by Ansara et al. [11], (later modified by Dupin et al. [6]) has been used extensively previously and is, therefore, adopted in the present work. There are two descriptions of the Co-Cr binary available which both reproduce certain experiments well, one by Oikawa et al. [12] and another by Kusoffsky et al. [13]. However, it 3 6/ P mmc 3 Pm m 2 4/ P mnm 4 has been found that the Oikawa description has σ end-member energies which disagree with experiments by Downie and Arslan [14] though it was adopted in the previous modeling of Al-Co-Cr [5]. It is important to have correct energies in the binary subsystems to produce accurate extrapolations to the higher order systems and for this reason, the model by Kusoffsky et al. [13] is used here. The Co-Ni and Cr-Ni binary descriptions are taken from SGTE [15], based on works by Guillermet [16] and Lee [17], respectively. In addition, the present Cr-Ni description includes a metastable description of σ following the work by Gustafson [18] in the ternary Ni-Cr-W system which is later modified by Kattner [7]. Re...

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Section: First-principles Resultssupporting

confidence: 87%

Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni

Liu

Lindwall

Gheno

et al. 2016

Calphad

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“…Many compounds materials and impurity-containing systems have used Pugh's criterions successfully [3,4,6,32,33]. The B/G values of NiAl and NiAlC Ni-octa are shown in Table 2.…”

Section: Elasticity Modulus and Ductilitymentioning

confidence: 99%

“…However, NiAl's possible technological applications are limited by its poor ductility at low temperatures [1,2]. Different methods have been dedicated to manage the brittle behavior of NiAl, such as, micro-structural control through processing and second-phase reinforcement [3][4][5][6][7][8]. Up to now, the brittleness is still a major obstacle for the practical applications of NiAl.…”

Section: Introductionmentioning

confidence: 99%

Effects of C impurities on the elastic properties of NiAl intermetallics

Dou

et al. 2014

Progress in Natural Science: Materials International

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The atomic configuration and ductility of NiAl intermetallics affected by C impurity have been studied with a first-principles pseudo-potential method. The calculation results indicate that for the substitutional cases, C prefers to replace Ni other than Al in most of the cases except for the Ni-rich case. As compared with the interstitial cases, the C atom can be more easily occupy the Ni-rich octahedron position in both of the Ni-rich and Al-rich cases. The brittleness will be decreased and the ductility will be increased after the NiAl intermetallics doped with the impurity C atom.

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“…Rhenium has a favorable effect on mechanical properties of heat-resistant intermetallic alloys. However, because it is one of the rarest elements in the Earth's crust and is very expensive, ≤1.5 wt.% of rhenium is added in order to increase resistance to high-temperature creep [43][44][45][46][47]. Therefore, La, Mo, Zr, Ta, and Re elements can have a favorable effect on physicomechanical properties of the NiAl-based alloy [1][2][3].…”

Section: Introductionmentioning

confidence: 99%

Structure and Properties of Heat-Resistant Alloys NiAl–Cr–Co–X (X = La, Mo, Zr, Ta, Re) and Fabrication of Powders for Additive Manufacturing

et al. 2021

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The NiAl–Cr–Co–X alloys were produced by centrifugal self-propagating high-temperature synthesis (SHS) casting. The effects of dopants X = La, Mo, Zr, Ta, and Re on combustion, as well as the phase composition, structure, and properties of the resulting cast alloys, have been studied. The greatest improvement in overall properties was achieved when the alloys were co-doped with 15% Mo and 1.5% Re. By forming a ductile matrix, molybdenum enhanced strength characteristics up to the values σucs = 1604 ± 80 MPa, σys = 1520 ± 80 MPa, and εpd = 0.79%, while annealing at T = 1250 ℃ and t = 180 min improved strength characteristics to the following level: σucs = 1800 ± 80 MPa, σys = 1670 ± 80 MPa, and εpd = 1.58%. Rhenium modified the structure of the alloy and further improved its properties. The mechanical properties of the NiAl, ZrNi5, Ni0.92Ta0.08, (Al,Ta)Ni3, and Al(Re,Ni)3 phases were determined by nanoindentation. The three-level hierarchical structure of the NiAl–Cr–Co+15%Mo alloy was identified. The optimal plasma treatment regime was identified, and narrow-fraction powders (fraction 8–27 µm) characterized by 95% degree of spheroidization and the content of nanosized fraction <5% were obtained.

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Effect of Re content on elastic properties of B2 NiAl from ab initio calculations

Cited by 30 publications

References 26 publications

Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni

Thermodynamic modeling of Al–Co–Cr, Al–Co–Ni, Co–Cr–Ni ternary systems towards a description for Al–Co–Cr–Ni

Effects of C impurities on the elastic properties of NiAl intermetallics

Structure and Properties of Heat-Resistant Alloys NiAl–Cr–Co–X (X = La, Mo, Zr, Ta, Re) and Fabrication of Powders for Additive Manufacturing

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