Journal
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
Volume 26, Issue 3, Pages -Publisher
IOP PUBLISHING LTD
DOI: 10.1088/1361-651X/aaad72
Keywords
diffusion; ab initio molecular dynamics; actinide chemistry; condensed phase; materials science; dynamical properties; high temperature simulation
Funding
- Nuclear Process Science Initiative (NPSI) at the Pacific Northwest National Laboratory (PNNL)
- US Department of Energy [DE-AC06-76RLO-1830]
Ask authors/readers for more resources
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.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available