Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

Thermodynamics of Plutonium Monocarbide from Anharmonic and Relativistic Theory

Thermodynamics of plutonium monocarbide is studied from first-principles theory that includes relativistic electronic structure and anharmonic lattice vibrations. Density-functional theory (DFT) is expanded to include orbital-orbital coupling in addition to the relativistic spin-orbit interaction fo...

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Bibliographic Details
Main Authors: Per Söderlind, Alexander Landa, Aurélien Perron, Emily E. Moore, Christine Wu
Format: Article
Language:English
Published: MDPI AG 2020-09-01
Series:Applied Sciences
Subjects:
PuC
DFT
CALPHAD
electron correlation
anharmonic phonons
thermodynamics
Online Access:https://www.mdpi.com/2076-3417/10/18/6524

Internet

https://www.mdpi.com/2076-3417/10/18/6524

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