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Zirconium Phase Diagram from Ab Initio Molecular Dynamics

P. V. Chirkov, G. S. Eltsov,A. V. Karavaev,V. V. Dremov,A. A. Mirzoev

Computational Materials Science（2024）

Cited 1|Views1
Key words
Zirconium,Phase diagram,Ab initio molecular dynamics,Phonons,Temperature Dependent Effective Potential,Thermodynamic integration
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