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

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

doi:10.1002/(sici)1097-461x(1998)70:4/5<1085::aid-qua56>3.0.co;2-0

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

Donald E. Ellis, Simon Dorfman, David Fuks, Ronit Evenhaim, Kleber C. Mundim

Department of Materials Engineering

Research output: Contribution to journal › Article › peer-review

3 Scopus citations

Abstract

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 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.

Original language	English
Pages (from-to)	1067-1073
Number of pages	7
Journal	International Journal of Quantum Chemistry
Volume	70
Issue number	4-5
DOIs	https://doi.org/10.1002/(sici)1097-461x(1998)70:4/5<1085::aid-qua56>3.0.co;2-0
State	Published - 1 Jan 1998

Keywords

Composites
Electronic structure calculations
Microstructure
Solid solutions

ASJC Scopus subject areas

Atomic and Molecular Physics, and Optics
Condensed Matter Physics
Physical and Theoretical Chemistry

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10.1002/(sici)1097-461x(1998)70:4/5<1085::aid-qua56>3.0.co;2-0

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title = "Embedded cluster and supercell study of the structure of the interstitial Cu-C solid solutions",

abstract = "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 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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T1 - Embedded cluster and supercell study of the structure of the interstitial Cu-C solid solutions

AU - Ellis, Donald E.

AU - Dorfman, Simon

AU - Fuks, David

AU - Evenhaim, Ronit

AU - Mundim, Kleber C.

PY - 1998/1/1

Y1 - 1998/1/1

N2 - 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 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.

AB - 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 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.

KW - Composites

KW - Electronic structure calculations

KW - Microstructure

KW - Solid solutions

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M3 - Article

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JO - International Journal of Quantum Chemistry

JF - International Journal of Quantum Chemistry

IS - 4-5

ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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