First-principles molecular dynamics modeling of the molten fluoride salt with Cr solute

Grants

Funding Acknowledgements

This research was performed using funding received from the DOE Office of Nuclear Energy's Nuclear Energy University Programs (NEUP 10-100). The authors acknowledge the Extreme Science and Engineering Discovery Environment (XSEDE), which is supported by National Science Foundation Grant number OCI-1053575. The authors also thank Christopher Woodward, who provided advice on running first-principles molecular dynamics simulations, including the addition of the kinetic energy term in VASP-MD.