Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling

Thermodynamics of Liquid Uranium from Atomistic and Ab Initio Modeling

We present thermodynamic properties for liquid uranium obtained from classical molecular dynamics (MD) simulations and the first-principles theory. The coexisting phases method incorporated within MD modeling defines the melting temperature of uranium in good agreement with the experiment. The calcu...

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Bibliographic Details
Main Authors: Alexander Landa, Per Söderlind, John Roehling, Joseph T. McKeown
Format: Article
Language:English
Published: MDPI AG 2025-01-01
Series:Applied Sciences
Subjects:
uranium
specific heat
classical molecular dynamics
LAMMPS
first principles
density functional theory
Online Access:https://www.mdpi.com/2076-3417/15/2/896
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