Model for predicting atomic substitutions in intermetallic compounds
2000; American Institute of Physics; Volume: 87; Issue: 9 Linguagem: Inglês
10.1063/1.373146
ISSN1520-8850
Autores Tópico(s)Magnetic and transport properties of perovskites and related materials
ResumoA thermodynamic model was developed for calculating the probabilities of atomic substitutions in different sites in intermetallic compounds. The model considers three contributions: chemical, elastic and structural, in calculating the changes that occur in the enthalpy due to the atomic substitutions at different sites in intermetallic compounds. The model was tested for over forty rare-earth containing compounds such as Nd2(Fe,X)17(C), Nd2(Fe,X)14B, R(Fe,X)12, R(Al,X)12, Nd3(Fe,X)29 and Er(Ni,X)5 where X is the substituent atom. Comparison of the model calculations with results obtained from neutron diffraction show that the model precisely determines the sites preferentially occupied by the X atoms.
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