Structural stability of atomic environment types in AB intermetallic compounds

Chen, Ying (Ian), Iwata, Shuichi, Liu, Jingnan, Villars, Pierre and Rodgers, John 1996, Structural stability of atomic environment types in AB intermetallic compounds, Modelling and simulation in materials science and engineering, vol. 4, no. 4, pp. 335-348, doi: 10.1088/0965-0393/4/4/001.

Title Structural stability of atomic environment types in AB intermetallic compounds
Author(s) Chen, Ying (Ian)ORCID iD for Chen, Ying (Ian)
Iwata, Shuichi
Liu, Jingnan
Villars, Pierre
Rodgers, John
Journal name Modelling and simulation in materials science and engineering
Volume number 4
Issue number 4
Start page 335
End page 348
Total pages 14
Publisher IOP Publishing
Place of publication Bristol, Eng.
Publication date 1996
ISSN 0965-0393
Keyword(s) AB intermetallic compounds
atomic environment types
Summary A simple model is presented for studying the structural stability of atomic environments of AB intermetallic compounds. The relative stability of the four most common atomic environment types (AETs) has been systematically calculated within a tight-binding model. The calculated three-dimensional structure map using the difference of the valence electron orbital energy of an atom, AE, the distance between atoms, d, and the average number of electron per atoms, N, shows good agreement with the corresponding semi-empirical quantum structural diagram (QSD). This three-dimensional structure map is for the global understanding of structural trends shown in d versus ΔE plots at constant N̄v (with constant power indexes λ of the repulsive potential term) and in ΔE versus N̄ plots at constant d and λ. The approach used in this paper provides a possibility of classifying intermetallic compounds into AET with systematical tight-binding calculation by extending to different kind of interaction systems, which might be taken as one step towards setting up a knowledge base of crystal structure prediction for materials design.
Language eng
DOI 10.1088/0965-0393/4/4/001
Indigenous content off
Field of Research 0912 Materials Engineering
HERDC Research category C1.1 Refereed article in a scholarly journal
Copyright notice ©1996, IOP Publishing
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