Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations

Kim, D.E.; Shang, Shun‐Li; Liu, Zhe

doi:10.1016/j.intermet.2010.02.024

Cited by 94 publications

(30 citation statements)

References 62 publications

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“…It should be noted that C ij decreases as a function of temperature. The C ij and B 0 results for γ'-Ni 3 Al [78,79] also are shown to agree with experimental data and other calculations [77,80]. Elastic and equation of state calculations for other end-members are not available in the literature.…”

Section: First-principles Resultssupporting

confidence: 60%

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: 60%

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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show abstract

“…for the three indexes, the value of zero indicates elastic isotropy while the variation from zero means anisotropic elastic properties. After calculation, it is found that the A U value of Ni (14) shear anisotropic factors A 2 and A 3 for the {010} and {001} planes are given as Equations (15) and (16), respectively,…”

Section: Elastic Anisotropymentioning

confidence: 99%

“…Based on first principles, Wen et al [1] calculated the bulk modulus and Young's modulus of Ni 3 Al, as well as the effects of pressure on the mechanical properties. Kim et al [15] investigated the mechanical parameters of Ni 3 Al, such as bulk modulus, Young's modulus, shear modulus, and the influences of several typical 2 of 11 doped alloying elements on them. Huang et al [16] computed various elastic moduli and elastic constants of Ni 3 Al via first principles and pointed out these values coincide well with other theoretical and experimental results.…”

Section: Introductionmentioning

confidence: 99%

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

et al. 2018

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Ni3Al-based superalloys have excellent mechanical properties which have been widely used in civilian and military fields. In this study, the mechanical properties of the face-centred cubic structure Ni3Al were investigated by a first principles study based on density functional theory (DFT), and the generalized gradient approximation (GGA) was used as the exchange-correlation function. The bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al polycrystal were calculated by Voigt-Reuss approximation method, which are in good agreement with the existing experimental values. Moreover, directional dependences of bulk modulus, Young’s modulus, shear modulus and Poisson’s ratio of Ni3Al single crystal were explored. In addition, the thermodynamic properties (e.g., Debye temperature) of Ni3Al were investigated based on the calculated elastic constants, indicating an improved accuracy in this study, verified with a small deviation from the previous experimental value.

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“…There are three commonly used models for the Grüneisen parameter c to account for vibrational anharmonicity: Slater (S) [8], Dugdale-MacDonald (DM) [9], and Vaschenko-Zubarev (VZ) [10]. By expressing the parameter as c = (1 + B 0 0 )/2 À x and choosing x = 2/ 3, x = 0, or x = 1, one arrives at the Slater, VZ and DM limits [11]. This formulation captures the linearity of the parameter with respect to the derivative of the bulk modulus [10] and can represent the high and low temperature assumptions of Grüneisen parameter, respectively [1,2,4].…”

Section: Introductionmentioning

confidence: 99%

On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system

Liu

VanLeeuwen

Shang

et al. 2015

Computational Materials Science

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Effects of alloying elements on elastic properties of Ni3Al by first-principles calculations

Cited by 94 publications

References 62 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

The Mechanical Properties and Elastic Anisotropies of Cubic Ni3Al from First Principles Calculations

On the scaling factor in Debye–Grüneisen model: A case study of the Mg–Zn binary system

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