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Titolo:
ELECTRONIC-STRUCTURE AND PHASE-STABILITY OF A3TI (A = FE, CO, NI, ANDCU)
Autore:
XU JH; LIN W; FREEMAN AJ;
Indirizzi:
NORTHWESTERN UNIV,DEPT PHYS & ASTRON EVANSTON IL 60208 ARGONNE NATL LAB,DIV MAT SCI ARGONNE IL 60439
Titolo Testata:
Physical review. B, Condensed matter
fascicolo: 7, volume: 48, anno: 1993,
pagine: 4276 - 4286
SICI:
0163-1829(1993)48:7<4276:EAPOA(>2.0.ZU;2-3
Fonte:
ISI
Lingua:
ENG
Soggetto:
COHESIVE PROPERTIES; BAND-STRUCTURE; ALLOYS; (FE,CO,NI)3V; CARBIDES; NITRIDES; CO3TI;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Science Citation Index Expanded
Citazioni:
38
Recensione:
Indirizzi per estratti:
Citazione:
J.H. Xu et al., "ELECTRONIC-STRUCTURE AND PHASE-STABILITY OF A3TI (A = FE, CO, NI, ANDCU)", Physical review. B, Condensed matter, 48(7), 1993, pp. 4276-4286

Abstract

The electronic structure and cohesive properties (including equilibrium lattice constant, bulk modulus, and formation energy) of the intermetallic compounds A3Ti (A = Fe, Co, Ni, and Cu) in their L1(2), D0(24), and D0(22) structures have been studied by means of the self-consistent total-energy linear-muffin-tin-orbital method based on the local-density approximation. The correct phase preference (or stability) of these compounds is obtained. The correlation between the electronic concentration c(e) (defined as the number of electrons per atom) and the crystal structure found by Beck, Sinha, and Liu can be interpreted in terms of the filling of bonding states in a specific structure showingthat the structural stability of A3 Ti is predominantly governed by its electron packing in reciprocal space.

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Documento generato il 25/11/20 alle ore 06:48:59