Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru system

Sara Prins; Raymundo Arroyave; Zi Kui Liu

doi:10.1016/j.actamat.2007.04.048

Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru system

Sara Prins, Raymundo Arroyave, Zi Kui Liu

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Abstract

The energies for stoichiometric and defected binary and ternary B2 phases in the Al-Ni-Ru ternary system were calculated from first-principles. The dominant compositions-conserving constitutional defect structures for NiAl and RuAl have been determined as (Al, Ni)(Ni, Va) and (Ru, Al, Va)(Al), respectively. It was observed that Ru prefers the Ni-sublattice in NiAl, while Ni has a very strong preference for the Ru-sublattice in RuAl. Furthermore, the results indicate that a miscibility gap is likely to be stable at low temperatures in the NiAl-RuAl pseudobinary system.

Original language	English (US)
Pages (from-to)	4781-4787
Number of pages	7
Journal	Acta Materialia
Volume	55
Issue number	14
DOIs	https://doi.org/10.1016/j.actamat.2007.04.048
State	Published - Aug 2007

All Science Journal Classification (ASJC) codes

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

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10.1016/j.actamat.2007.04.048

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@article{97a65302bb2a422d9830fffc966b4ef9,

title = "Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru system",

abstract = "The energies for stoichiometric and defected binary and ternary B2 phases in the Al-Ni-Ru ternary system were calculated from first-principles. The dominant compositions-conserving constitutional defect structures for NiAl and RuAl have been determined as (Al, Ni)(Ni, Va) and (Ru, Al, Va)(Al), respectively. It was observed that Ru prefers the Ni-sublattice in NiAl, while Ni has a very strong preference for the Ru-sublattice in RuAl. Furthermore, the results indicate that a miscibility gap is likely to be stable at low temperatures in the NiAl-RuAl pseudobinary system.",

author = "Sara Prins and Raymundo Arroyave and Liu, {Zi Kui}",

note = "Funding Information: This work is funded by the South African National Research Foundation (NRF) through Grant IF-TM1012FP and the USA National Science Foundation (NSF) through Grants DMR-0209624 and DMR-0501080. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF Grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.",

year = "2007",

month = aug,

doi = "10.1016/j.actamat.2007.04.048",

language = "English (US)",

volume = "55",

pages = "4781--4787",

journal = "Acta Materialia",

issn = "1359-6454",

publisher = "Acta Materialia Inc",

number = "14",

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TY - JOUR

T1 - Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru system

AU - Prins, Sara

AU - Arroyave, Raymundo

AU - Liu, Zi Kui

N1 - Funding Information: This work is funded by the South African National Research Foundation (NRF) through Grant IF-TM1012FP and the USA National Science Foundation (NSF) through Grants DMR-0209624 and DMR-0501080. First-principles calculations were carried out on the LION clusters at the Pennsylvania State University supported in part by the NSF Grants (DMR-9983532, DMR-0122638, and DMR-0205232) and in part by the Materials Simulation Center and the Graduate Education and Research Services at the Pennsylvania State University.

PY - 2007/8

Y1 - 2007/8

N2 - The energies for stoichiometric and defected binary and ternary B2 phases in the Al-Ni-Ru ternary system were calculated from first-principles. The dominant compositions-conserving constitutional defect structures for NiAl and RuAl have been determined as (Al, Ni)(Ni, Va) and (Ru, Al, Va)(Al), respectively. It was observed that Ru prefers the Ni-sublattice in NiAl, while Ni has a very strong preference for the Ru-sublattice in RuAl. Furthermore, the results indicate that a miscibility gap is likely to be stable at low temperatures in the NiAl-RuAl pseudobinary system.

AB - The energies for stoichiometric and defected binary and ternary B2 phases in the Al-Ni-Ru ternary system were calculated from first-principles. The dominant compositions-conserving constitutional defect structures for NiAl and RuAl have been determined as (Al, Ni)(Ni, Va) and (Ru, Al, Va)(Al), respectively. It was observed that Ru prefers the Ni-sublattice in NiAl, while Ni has a very strong preference for the Ru-sublattice in RuAl. Furthermore, the results indicate that a miscibility gap is likely to be stable at low temperatures in the NiAl-RuAl pseudobinary system.

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DO - 10.1016/j.actamat.2007.04.048

M3 - Article

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VL - 55

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EP - 4787

JO - Acta Materialia

JF - Acta Materialia

IS - 14

ER -

Defect structures and ternary lattice site preference of the B2 phase in the Al-Ni-Ru system

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