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Embedded cluster and supercell study of the structure of the interstitial Cu–C solid solutions

✍ Scribed by Donald E. Ellis; Simon Dorfman; David Fuks; Ronit Evenhaim; Kleber C. Mundim

Publisher: John Wiley and Sons
Year: 1998
Tongue: English
Weight: 330 KB
Volume: 70
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1998)70:4/5<1085::aid-qua56>3.0.co;2-0

No coin nor oath required. For personal study only.

✦ Synopsis

The preferable carbon occupation in copper-based solid solutions is modeled in different Cu᎐C lattice cells and clusters. A study is based on the comparative analysis of electronic density distributions for different interatomic distances, supercell configurations, and compositions of carbon. For these solid solutions we use the linear Ž . Ž . muffin-tin orbitals LMTO and discrete variation method DVM computer codes which allow us to calculate equilibrium positions of carbon atoms. We study the concentration dependence of the lattice parameter in Cu᎐C solid solution and discuss the charge transfer in this system.

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