First principles electronic structure calculation and simulation of the evolution of radiation defects in plutonium by the density functional theory and the molecular dynamics approach / Anisimov V. I.,Dremov V. V.,Korotin M. A.,Rykovanov G. N.,Ustinov V. V. // PHYSICS OF METALS AND METALLOGRAPHY. - 2013. - V. 114, l. 13. - P. 1087-1122.

ISSN/EISSN:

0031-918X / 1555-6190

Type:

Article

Abstract:

The review is devoted to the description of fundamental properties of Pu based on ab initio and classical molecular-dynamics microscopic theories which could be linked to each other. The details of various methods such as LSDA, LDA + U, LDA + U + SO, LDA + DMFT, CMD, MEAM, and GEAM are presented. The results obtained in the framework of these approaches are discussed.

Author keywords:

plutonium; electronic structure; LDA; LDA plus U; LDA plus U plus SO; LDA plus DMFT; Hubbard bands; quasiparticle peak; molecular dynamics; Pu aging; helium bubbles; radiation-damage cascades PU-GA ALLOYS; EMBEDDED-ATOM METHOD; STABILIZED DELTA-PU; LIGHT ACTINIDES; MEAN-FIELD; PHOTOELECTRON-SPECTROSCOPY; ELEVATED-TEMPERATURES; MECHANICAL-PROPERTIES; MAGNETIC-MOMENT; PHASE-STABILITY

DOI:

10.1134/S0031918X13130012

Web of Science ID:

ISI:000329136900001

Соавторы в МНС:

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Другие поля

Поле	Значение
Month	DEC
Publisher	MAIK NAUKA/INTERPERIODICA/SPRINGER
Address	233 SPRING ST, NEW YORK, NY 10013-1578 USA
Language	English
EISSN	1555-6190
Keywords-Plus	PU-GA ALLOYS; EMBEDDED-ATOM METHOD; STABILIZED DELTA-PU; LIGHT ACTINIDES; MEAN-FIELD; PHOTOELECTRON-SPECTROSCOPY; ELEVATED-TEMPERATURES; MECHANICAL-PROPERTIES; MAGNETIC-MOMENT; PHASE-STABILITY
Research-Areas	Metallurgy \& Metallurgical Engineering
Web-of-Science-Categories	Metallurgy \& Metallurgical Engineering
ResearcherID-Numbers	Korotin, Michael/J-3252-2013 Anisimov, Vladimir/K-1235-2013 Ustinov, Vladimir/G-7501-2011
ORCID-Numbers	Korotin, Michael/0000-0002-9603-8374 Anisimov, Vladimir/0000-0002-1087-1956 Ustinov, Vladimir/0000-0002-5155-7947
Number-of-Cited-References	102
Usage-Count-Since-2013	26
Journal-ISO	Phys. Metals Metallogr.
Doc-Delivery-Number	281YM