Site preference of alloying additions in intermetallic compounds

• Published in: Journal of physics. Condensed matter Vol. 5; no. 36; pp. 6653 - 6662
• Main Authors: Jinlong, Y, Chuanyun, X, Shangda, X, Kelin, W
• Format: Journal Article
• Language: English
• Published: Bristol IOP Publishing 06.09.1993; Institute of Physics
• Subjects: Alloys; Applied sciences; Condensed matter: structure, mechanical and thermal properties; Exact sciences and technology; Metals. Metallurgy; Physics; Structure of solids and liquids; crystallography; Structure of specific crystalline solids; Nickel base alloys; Stoichiometry; Intermetallic compounds; Ternary alloys; Theoretical study; Nonstoichiometry; Binary alloys; Alloying elements; Aluminium alloys; Transition element additions; Crystallographic site; Impurity site; Chemical composition; Transition element alloys; Crystal structure
• ISSN: 0953-8984; 1361-648X
• DOI: 10.1088/0953-8984/5/36/021

A general method is suggested to determine the site performance of alloying additions in intermetallic compounds with either stoichiometric or non-stoichiometric compositions, by first-principles binding-energy calculations using cluster models. The relationships of the site preference of alloying additions with the compositions of the host elements and with the concentrations of the additions themselves in the host are established. The validity and reliability of the method are tested by applying it to the site preference study of some ternary additions (scandium, titanium, vanadium, iron, cobalt, copper, niobium, molybdenum and palladium) in gamma '-Ni sub 3 Al. The results obtained are in complete agreement with the experimental data, which proves that our method is successful.