Carbon diffusion in molten uranium: An ab initio molecular dynamics study

Kerry E. Garrett, David G. Abrecht, Sean H. Kessler, Neil J. Henson, Ram Devanathan, Jon M. Schwantes, Dallas D. Reilly

Research output: Contribution to journalArticlepeer-review

4 Scopus citations


In this work we used ab initio molecular dynamics within the framework of density functional theory and the projector-augmented wave method to study carbon diffusion in liquid uranium at temperatures above 1600 K. The electronic interactions of carbon and uranium were described using the local density approximation (LDA). The self-diffusion of uranium based on this approach is compared with literature computational and experimental results for liquid uranium. The temperature dependence of carbon and uranium diffusion in the melt was evaluated by fitting the resulting diffusion coefficients to an Arrhenius relationship. We found that the LDA calculated activation energy for carbon was nearly twice that of uranium: 0.55 0.03 eV for carbon compared to 0.32 0.04 eV for uranium. Structural analysis of the liquid uranium-carbon system is also discussed.

Original languageEnglish (US)
Article number035013
JournalModelling and Simulation in Materials Science and Engineering
Issue number3
StatePublished - Mar 6 2018

All Science Journal Classification (ASJC) codes

  • Modeling and Simulation
  • General Materials Science
  • Condensed Matter Physics
  • Mechanics of Materials
  • Computer Science Applications


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