A ‘magnetic’ interatomic potential for molecular dynamics simulations

By S. Dudarev, P. Derlet. 2005

246 citations recorded by the source corpus.

Subfields: Atomic and Molecular Physics, and Optics, Condensed Matter Physics, Geophysics

View Paper: https://www.semanticscholar.org/paper/59e5da082d94eb1b5dd13fa9dcef9d916b162de7

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In Atomic and Molecular Physics, and Optics

1. F. Willaime
2. L. Ventelon

Citations in the corpus

• Core structure and Peierls potential of screw dislocations in α-Fe from first principles: cluster versus dipole approaches (2007, background): “Improved empirical potentials have been proposed recently for iron [10,11]; their validation on dislocation properties remains to be done.”
• Status of R&D activities on materials for fusion power reactors (2007, background): “A magnetic potential fitted on the formation energy of point defects by DFT predicts magnetic moments of the atoms [207, 208], opening the way for studying effects of magnetism on the energetics of large point defect clusters, dislocation cores and grain boundaries.”