First-principles' studies of stability and electronic properties of metal borides. I. Diborides of 3d metals / Ivanovskii AL,Medvedeva NI,Shveikin GP,Medvedeva YE,Nikiforov AE // METALLOFIZIKA I NOVEISHIE TEKHNOLOGII. - 1998. - V. 20, l. 11. - P. 41-49.

ISSN/EISSN:

0204-3580 / нет данных

Type:

Article

Abstract:

Calculations of the electronic and energetic properties of AlB2-like 3d-transition-metal diborides (ScB2, TiB2, VB2, CrB2, MnB2 and FeB2) are performed using the first-principles self-consistent full-potential version of LMTO method. The fetal and partial densities of states, charge distributions, and cohesion energies are presented The calculations are used for the interpretation of binding and thermodynamic properties of diborides (melting temperature, enthalpy of formation, characteristic energy E-c, and vibrational entropy). The nature of chemical bonding and charge transfer in 3d-metal diborides are also discussed.

Author keywords:

INTERFACES

DOI:

нет данных

Web of Science ID:

ISI:000077245800005

Соавторы в МНС:

Другие поля

Поле	Значение
Month	NOV
Publisher	NATL ACAD SCIENCES UKRAINE, INST METAL PHYSICS
Address	36 ACADEMICIAN VERNADSKY BLVD, KIEV 142, UKRAINE UA-252180
Language	Russian
Keywords-Plus	INTERFACES
Research-Areas	Materials Science; Metallurgy \& Metallurgical Engineering; Physics
Web-of-Science-Categories	Materials Science, Multidisciplinary; Metallurgy \& Metallurgical Engineering; Physics, Condensed Matter
ResearcherID-Numbers	Medvedeva, Julia/F-5693-2015 Nikiforov, Anatoliy/L-4436-2016
Number-of-Cited-References	34
Usage-Count-Last-180-days	1
Usage-Count-Since-2013	10
Journal-ISO	Metallofiz. Nov. Tekhnol.-Met. Phys. Adv. Techn.
Doc-Delivery-Number	143GA