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Titolo:
FIRST PRINCIPLE CALCULATIONS OF THE BASIC THERMODYNAMIC PROPERTIES OFTITANIUM AND VANADIUM NITRIDES
Autore:
MILEVSKII AG; LISENKO AA; MOROZOV MM; ZHURAKOVSKII EA;
Indirizzi:
UKRAINIAN ACAD SCI,INST MAT SCI,KRZHIZHANOVSKII STR 3 UA-252180 KIEV UKRAINE
Titolo Testata:
Physica status solidi. b, Basic research
fascicolo: 2, volume: 198, anno: 1996,
pagine: 629 - 638
SICI:
0370-1972(1996)198:2<629:FPCOTB>2.0.ZU;2-W
Fonte:
ISI
Lingua:
ENG
Soggetto:
NACL-TYPE STRUCTURE; COHESIVE PROPERTIES; BAND-STRUCTURE; TOTAL-ENERGY; CARBIDES; METALS;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
17
Recensione:
Indirizzi per estratti:
Citazione:
A.G. Milevskii et al., "FIRST PRINCIPLE CALCULATIONS OF THE BASIC THERMODYNAMIC PROPERTIES OFTITANIUM AND VANADIUM NITRIDES", Physica status solidi. b, Basic research, 198(2), 1996, pp. 629-638

Abstract

In this paper we present the results of volume and thermal dependent energy calculations for a binary system using density functional theory based on APW electronic structure calculations as well as the Debye model for accounting for lattice vibrations. Our APW calculations of ground state equilibrium properties of TiN and VN are close to those obtained by the LMTO method but are in better agreement with experiment. By minimization of the resulting free energy with respect to volume we obtained temperature dependent lattice parameters and coefficients of thermal expansion.

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Documento generato il 25/11/20 alle ore 07:20:34