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Computer simulation of structural relaxations in intermetallics

Kozubski R., Oramus P., Pfeiler W., Cadeville M. C., Pierron-Bohnes V., Massobrio C.

Archives of Metallurgy

2001

Vol. 46, iss. 2

145-153

The intermetallic compound Ni3Al, one of the well-known high-temperature L12 superalloys is an excellent model system for the studies of long-range order relation run by atomic jumps to nn vacancies in a homogeneous superstructure.

Związek międzymetaliczny Ni3Al, popularny superstop z nadstrukturą typu L12 jest doskonałym układem modelowym do badań kinetyki uporządkowania atomowego dalekiego zasięgu, której mechanizmem są zachodzące w jednorodnej nadstrukturze elementarne przeskoki atomów do wakancji w pierwszej strefie koordynacyjnej.

Experimental and computer simulation studies of atomic migration during chemical order relaxation in Ll2 intermetallics.

Kozubski R., Oramus P., Cadeville M.C., Pierron-Bohnes V., Pfeiler W.

Inżynieria Materiałowa

1998

R. XIX, nr 4

884-887

Long-range order (LRO) relaxations, processes controlled by atomic migration in a superstructure , were studied in Ni3Al-based Ll2-ordered intermetallic compounds. The activation energy EA of the relaxation increased with increasing stability of the superstructure and for binary Ni3Al reached 4.6 eV. It is concluded that the value results from the high Al-vacancy formation energy in Ni3Al. The LRO relaxations were composed of two parallel processes showing different rates. The origin of the latter effect was studied by means of Monte Carlo computer simulations, which indicated a predominant role of Al-atom jumps.