Modeling of copper-carbon solid solutions

Donald E Ellis*, K. C. Mundim, D. Fuks, S. Dorfman, A. Berner

*Corresponding author for this work

Research output: Contribution to journalConference article

15 Scopus citations

Abstract

The atomistic simulations in the framework of the Generalized Simulated Annealing approach (GSA) and classical force fields lead to very reasonable relaxed geometries around the carbon interstitial in O-, T-, and TS-sites. We have thus shown that a highly efficient energy-sampling and relaxation scheme, implemented with tight constraints on a limited volume, provides a powerful steering mechanism for selection of geometries suitable for detailed investigation by first-principles methods. The results, based upon harmonic interactions between Cu atoms and a van der Waals interaction between Cu and C, predict the relaxed O-site to be more stable than the T-site by ∼1.2 eV, in accordance with general expectations. The TS barrier to O - O diffusion is found to be ∼0.8 eV, at a temperature of 0 K; the TS exhibits a strong local axial distortion of the pseudo-octahedral environment. The Density Functional results indicate a charge transfer of ∼1 e to carbon, mostly from the first neighbor shell, in all relaxed environments studied. Bond-order data show the Cu-C interaction to be bonding in nature, despite the net 'repulsive interaction' leading to a surface state of lower net energy.

Original languageEnglish (US)
Pages (from-to)123-127
Number of pages5
JournalMaterials Science in Semiconductor Processing
Volume3
Issue number1-2
DOIs
StatePublished - Jan 1 2000
Event1999 E-MRS Spring Meeting Symposium L: Ab Inito Approches to Microelectronics Materials and Process Modelling - Strasbourg, France
Duration: Jun 1 1999Jun 4 1999

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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