Atomistic modeling of RuAl and (RuNi)Al alloys

Atomistic modeling of RuAl and RuAlNi alloys is performed. The BFS method for alloys and its first-principles-based parameters are tested by comparing to the lattice parameter and energy of formation of B2 RuAl and (Ru 50− x Ni x )Al 50 alloys as a function of Ni concentration. Additional tests incl...

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Veröffentlicht in:	Scripta materialia 2003-03, Vol.48 (6), p.695-700
Hauptverfasser:	Gargano, Pablo, Mosca, Hugo, Bozzolo, Guillermo, Noebe, Ronald D
Format:	Artikel
Sprache:	eng
Schlagworte:	Aluminium alloys Applied sciences Cross-disciplinary physics: materials science rheology Exact sciences and technology Intermetallic phases Materials science Metals, semimetals and alloys Metals. Metallurgy Modelling Monte Carlo techniques Physics Ruthenium Specific materials
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Beschreibung
Zusammenfassung:	Atomistic modeling of RuAl and RuAlNi alloys is performed. The BFS method for alloys and its first-principles-based parameters are tested by comparing to the lattice parameter and energy of formation of B2 RuAl and (Ru 50− x Ni x )Al 50 alloys as a function of Ni concentration. Additional tests include Monte Carlo simulations for compositions close to Ru 25Ni 25Al 50 showing no obvious evidence of a miscibility gap and separation of the individual B2 phases.
ISSN:	1359-6462 1872-8456
DOI:	10.1016/S1359-6462(02)00556-0