Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces
Identifieur interne : 000235 ( France/Analysis ); précédent : 000234; suivant : 000236Electronic study of FeTi, CoTi, and NiTi alloys: bulk, surfaces, and interfaces
Auteurs : A. Kellou [Algérie] ; Z. Nabi [Algérie] ; A. Tadjer [Algérie] ; N. Amrane [Algérie] ; N. Fenineche [France] ; H. Aourag [France]Source :
- Physica status solidi. B. Basic research [ 0370-1972 ] ; 2003.
Descripteurs français
- Pascal (Inist)
- Etude théorique, Structure électronique, Interface, Calcul APW, Transformation martensitique, Spin polarisé, Adhérence, Moment magnétique, Densité état électron, Densité charge, Fer alliage, Titane alliage, Alliage binaire, Cobalt alliage, Nickel alliage, Réseau monoclinique, Alliage FeTi, Fe Ti, Alliage CoTi, Co Ti, 7115A, 7115M, 7120B, Alliage NiTi, Ni Ti, Approximation gradient généralisé.
English descriptors
- KwdEn :
- APW calculations, Adhesion, Binary alloys, Charge density, Cobalt alloys, Electronic density of states, Electronic structure, Generalized gradient approximation, Interfaces, Iron alloys, Magnetic moments, Martensitic transformations, Monoclinic lattices, Nickel alloys, Polarized spin, Theoretical study, Titanium alloys.
Abstract
The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.
Affiliations:
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Pascal:03-0518583Le document en format XML
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Basic research</title><title level="j" type="abbreviated">Phys. status solidi, B, Basic res.</title><idno type="ISSN">0370-1972</idno></seriesStmt></fileDesc><profileDesc><textClass><keywords scheme="KwdEn" xml:lang="en"><term>APW calculations</term><term>Adhesion</term><term>Binary alloys</term><term>Charge density</term><term>Cobalt alloys</term><term>Electronic density of states</term><term>Electronic structure</term><term>Generalized gradient approximation</term><term>Interfaces</term><term>Iron alloys</term><term>Magnetic moments</term><term>Martensitic transformations</term><term>Monoclinic lattices</term><term>Nickel alloys</term><term>Polarized spin</term><term>Theoretical study</term><term>Titanium alloys</term></keywords><keywords scheme="Pascal" xml:lang="fr"><term>Etude théorique</term><term>Structure électronique</term><term>Interface</term><term>Calcul APW</term><term>Transformation martensitique</term><term>Spin polarisé</term><term>Adhérence</term><term>Moment magnétique</term><term>Densité état électron</term><term>Densité charge</term><term>Fer alliage</term><term>Titane alliage</term><term>Alliage binaire</term><term>Cobalt alliage</term><term>Nickel alliage</term><term>Réseau monoclinique</term><term>Alliage FeTi</term><term>Fe Ti</term><term>Alliage CoTi</term><term>Co Ti</term><term>7115A</term><term>7115M</term><term>7120B</term><term>Alliage NiTi</term><term>Ni Ti</term><term>Approximation gradient généralisé</term></keywords></textClass></profileDesc></teiHeader><front><div type="abstract" xml:lang="en">The full-potential linearized augmented plane waves (FP-LAPW) method within the generalized gradient approximation (GGA) is applied to determine the electronic properties of the equiatomic alloys B2-MTi (M= Fe, Co, Ni). Detailed analysis is devoted to the NiTi austenic, premartensic, and martensic phases. The martensic transformation (MT) occurs from the austenic B2 (CsCl structure) to the monoclinic B19'phase upon cooling. Spin-polarized slab calculations are carried out to study the FeTi(001), CoTi(001), and NiTi(001) surfaces and the FeTi/CoTi, FeTi/NiTi, and CoTi/NiTi interfaces. The stability mechanism of the interface is related to the calculated ideal work of adhesion. The corresponding electronic structure and local magnetic moments of the surface, sub-surface, and central layers are also given.</div></front></TEI><affiliations><list><country><li>Algérie</li><li>France</li></country><region><li>Bourgogne-Franche-Comté</li><li>Franche-Comté</li></region><settlement><li>Belfort</li></settlement></list><tree><country name="Algérie"><noRegion><name sortKey="Kellou, A" sort="Kellou, A" uniqKey="Kellou A" first="A." last="Kellou">A. 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