Atomistic modeling of RuAl and (RuNi)Al alloys

Gargano, Pablo Hugo; Mosca, H.O.; Bozzolo, Guillermo; Noebe, Ronald D.

doi:10.1016/s1359-6462(02)00556-0

Cited by 31 publications

(20 citation statements)

References 34 publications

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“…1͑b͔͒. A similar deviation from the Vegard's rule for lattice parameters was obtained independently by Gargano et al 16 Our calculated bulk moduli for RuAl and NiAl are in agreement with the experimental data 1,17,18 and with the majority of theoretical calculations [19][20][21] ͑typical deviation is 10%-15%͒.…”

supporting

confidence: 90%

Ab initio calculations of elastic properties of Ru1−xNixAl superalloys

Bleskov

Смирнова

Vekilov

et al. 2009

Applied Physics Letters

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Ab initio total energy calculations based on the exact muffin-tin orbitals method, combined with the coherent potential approximation, have been used to study the thermodynamical and elastic properties of substitutional refractory Ru1−xNixAl alloys. We have found that the elastic constants C′ and C11 exhibit pronounced peculiarities near the concentration of about 40 at. % Ni, which we ascribe to electronic topological transitions. Our suggestion is supported by the Fermi surface calculations in the whole concentration range. Results of our calculations show that one can design Ru–Ni–Al alloys substituting Ru by Ni (up to 40 at. %) with almost invariable elastic constants and reduced density.

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supporting

confidence: 90%

Ab initio calculations of elastic properties of Ru1−xNixAl superalloys

Bleskov

Смирнова

Vekilov

et al. 2009

Applied Physics Letters

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“…The computational determination of its melting temperature ðT m Þ by Monte Carlo simulations is in very good agreement (T m ¼ 2300 K [56]) with the value from the binary equilibrium phase diagrams. On the other side, elastic constants used for a rough estimation of the melting temperature of RuAl [45], resulted in a value almost 200 degrees higher than the actual one.…”

Section: Crystal Structure and Phase Stabilitysupporting

confidence: 60%

“…This result is comparable with the predicted value of de Boer et al ðDH 0 f ¼ 296 kJ=molÞ which is derived from a semiempirical model [70]. The formation energy for RuAl was also calculated by different first-principles methods (DH f ¼ 149:8 kJ/mol [38,47], DH f ¼ 278:4 kJ/mol [71] and DH f ¼ 2116:3 kJ/mol [46] by LMTO, DH f ¼ 151:5 kJ/mol by LAPW [47] and LAPW with Bozzolo -Ferrante -Smith (BSF) framework DH f ¼ 191:4 kJ/mol [56] and DH f ¼ 2106:4 kJ/mol [72]). Embedded atom model (EAM) (DH f ¼ 223:15 kJ/mol [73]) and calculations using sublattice model formalism (DH f ¼ 2102:1 kJ/mol [61]) and MSL formalism (DH f ¼ 2102:25 kJ/mol [61]) showed mutual inconsistency between most of the obtained values.…”

Section: Crystal Structure and Phase Stabilitymentioning

confidence: 99%

RuAl and its alloys. Part I. Structure, physical properties, microstructure and processing

Mücklich

Ilić

2005

Intermetallics

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“…A comparison between the LAPW values and other calculated and experimental values of the lattice parameter, cohesive energy, and bulk modulus for NiAl and RuAl raises the necessary confidence in the parameterization used, [7] which remains the same when the methodology is applied to higher order systems.…”

Section: Modeling Of Rual-based Multicomponent Alloysmentioning

confidence: 96%

Atomistic Modeling of Multicomponent Systems

Bozzolo

Garcés²

2007

J Phs Eqil and Diff

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The need to accelerate materials design programs based on economical and efficient modeling techniques provides the framework for the introduction of approximations in otherwise rigorous theoretical schemes. Several quantum approximate methods have been introduced through the years, bringing new opportunities for the efficient understanding of complex multicomponent alloys at the atomic level. As a promising example of the role that these methods might have in the development of complex systems, in this work we discuss the Bozzolo-Ferrante-Smith (BFS) method for alloys and its application to a variety of multicomponent systems for a detailed analysis of their defect and phase structure and their properties. Examples include the study of the phase structure of new Ru-rich Ni-base superalloys, the role of multiple alloying additions in high temperature intermetallic alloys, and interfacial phenomena in nuclear materials, highlighting the benefits that can be obtained from introducing simple modeling techniques to the investigation of complex systems.

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Atomistic modeling of RuAl and (RuNi)Al alloys

Abstract: Atomistic modeling of RuA1 and RuA1Ni alloys, using the BFS method for alloys is performed.

Cited by 31 publications

References 34 publications

Ab initio calculations of elastic properties of Ru1−xNixAl superalloys

Ab initio calculations of elastic properties of Ru1−xNixAl superalloys

RuAl and its alloys. Part I. Structure, physical properties, microstructure and processing

Atomistic Modeling of Multicomponent Systems

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