Site occupancy of ternary additions to B2 alloys

Bozzolo, Guillermo; Noebe, Ronald D.; Amador, Carlos

doi:10.1016/s0966-9795(01)00124-8

Cited by 108 publications

(34 citation statements)

References 22 publications

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“…The BFS method for alloys [14] has been proven to be highly effective for the study of [20]. Considering the typical deviations in first-principles values for the energy of formation, the LAPW prediction compares well with the experimental value of 1.28 eV/atom [21].…”

Section: The Bfs Methodsmentioning

confidence: 72%

Atomistic modeling of RuAl and (RuNi)Al alloys

et al. 2003

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Section: The Bfs Methodsmentioning

confidence: 72%

Atomistic modeling of RuAl and (RuNi)Al alloys

et al. 2003

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“…For example, absolute preference for a Ni site would mean that when a Ni atom is replaced by an X atom, the defect X(Ni) would be lower in energy than the creation of a defect pair of the type X(Ti)Ti(Ni) and when a Ti atom is replaced by an X atom, it will still prefer the Ni site such that the creation of a defect pair X(Ni)Ni(Ti) will be lower in energy than a direct X(Ti) substitution. While an absolute site preference is observed for a number of alloying additions to NiAl [16], none of the elements studied show an absolute preference for a particular sublattice in NiTi. Instead, it is energetically preferable for all the elements studied to reside on whatever sublattice they were intended for, though there are differences in the degree to which this behavior occurred.…”

Section: Resultsmentioning

confidence: 82%

“…First, we perform an atom-by-atom analysis of the energetics of a single atom X in NiTi. In doing so, we can determine absolute site preference of an element in an ordered structure in its dilute limit, as has been successfully done in previous applications of BFS [16]. Second, we extend this analysis to the case of additional X atoms (or increasing concentration of solute), identifying interactions between elements that are not immediately apparent from the limited case of a single atom.…”

Section: Application Of the Bfs Methods To The Study Of Niti+x Alloysmentioning

confidence: 96%

Site preference of ternary alloying additions to NiTi: Fe, Pt, Pd, Au, Al, Cu, Zr and Hf

Bozzolo

Noebe

Mosca

2005

Journal of Alloys and Compounds

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Atomistic modeling of the site substitution behavior of Pd in NiTi (J. Alloys and Comp. (2004), in press) has been extended to examine the behavior of several other alloying additions, namely, Fe, Pt, Au, Al, Cu, Z r and Hf in this important shape memory alloy. It was found that all elements, to a varying degree, displayed absolute preference for available sites in the deficient sublattice. However, the energetics of the different substitutional schemes, coupled with large scale simulations indicate that the general trend in all cases is for the ternary addition to want to form stronger ordered structures with Ti.

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“…[38] Cr, with a low solubility limit in NiAl, was found to form a bcc-Cr precipitate, and Cu, up to appreciable concentration levels, was predicted to remain in solid solution in the Ni-Al matrix. [39] The quaternary alloys are a good example of how to exploit the transferability of the parameters determined for each element and for each binary pair included in the quaternary system. The main objective is to identify possible changes in the behavior of each alloying addition due to the presence of the others.…”

Section: Phase Structure Of Multicomponent Systemsmentioning

confidence: 99%

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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Site occupancy of ternary additions to B2 alloys

Cited by 108 publications

References 22 publications

Atomistic modeling of RuAl and (RuNi)Al alloys

Atomistic modeling of RuAl and (RuNi)Al alloys

Site preference of ternary alloying additions to NiTi: Fe, Pt, Pd, Au, Al, Cu, Zr and Hf

Atomistic Modeling of Multicomponent Systems

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