Einzeltreffer — DigiBib

First-principles quantum molecular dynamics investigations of TiN(001)/AlN and ZrN(001)/AlN heterostructures with one and two monolayers (1 ML and 2 ML) of AlN interfacial layers were carried out in the temperature range of 0-1400 K with subsequent static relaxation. It is shown that the epitaxially stabilized cubic B1-AlN interfacial layers are preserved in all TiN(001)/AlN heterostructures over the whole temperature range. In the ZrN(001)/AlN heterostructures, the B1-AlN(001) interfacial layer exists at 0 K, but it transforms into a distorted one at 10 K consisting of tetrahedral AlN4, octahedral AlN6, and ALN5 units. The thermal stability of the interfaces was investigated by studying the phonon dynamic stability of the B1-AlN phase with different lattice parameters. The calculations showed that the B1-AlN interface should be unstable in ZrN(001)/AlN heterostructures and nanocomposites, and in those based on transition metal nitrides with lattice parameters larger than 4.4 Å Electronic band structure calculations showed that energy gap forms around the Fermi energy for all interfaces. The formation of the interfacial AlN layer in TiN and ZrN crystals reduces their ideal tensile and shear strengths. Upon tensile load, decohesion occurs between Ti (Zr) and N atoms adjacent to the 1 MLAlN interfacial layer, whereas in the case of 2 MLAlN it occurs inside the TiN and ZrN slabs. The experimentally reported strength enhancement in the TiN/AlN and ZrN/AlN heterostructures is attributed to impeding effect of the interfacial layer on the plastic flow.

Titel:	First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/ AlN heterostructures
Autor/in / Beteiligte Person:	IVASHCHENKO, V. I ; VEPREK, S ; TURCHI, P. E. A ; SHEVCHENKO, V. I ; LESZCZYNSKI, J ; GORB, L ; HILL, F
Link:	View record from ScienceDirect (Volltext) View record from PASCAL Archive
Zeitschrift:	Thin solid films, Jg. 564 (2014), S. 284-293
Veröffentlichung:	Amsterdam: Elsevier, 2014
Medientyp:	academicJournal
Umfang:	print, 36 ref
ISSN:	0040-6090 (print)
Schlagwort:	Crystallography Cristallographie cristallogenèse Metallurgy, welding Métallurgie, soudage Condensed state physics Physique de l'état condensé Sciences exactes et technologie Exact sciences and technology Physique Physics Etat condense: structure, proprietes mecaniques et thermiques Condensed matter: structure, mechanical and thermal properties Surfaces et interfaces; couches minces et trichites (structure et propriétés non électroniques) Surfaces and interfaces; thin films and whiskers (structure and nonelectronic properties) Propriétés physiques non électroniques de couches minces Physical properties of thin films, nonelectronic Propriétés mécaniques et acoustiques Mechanical and acoustical properties Stabilité thermique; effets thermiques Thermal stability; thermal effects Etat condense: structure electronique, proprietes electriques, magnetiques et optiques Condensed matter: electronic structure, electrical, magnetic, and optical properties Structure électronique et propriétés électriques des surfaces, interfaces, couches minces et structures de basse dimensionnalité Electronic structure and electrical properties of surfaces, interfaces, thin films and low-dimensional structures Etats électroniques de surface et d'interface Surface and interface electron states Etats de surface, structure de bande, densité d'états électroniques Surface states, band structure, electron density of states Domaines interdisciplinaires: science des materiaux; rheologie Cross-disciplinary physics: materials science; rheology Science des matériaux Materials science Matériaux particuliers Specific materials Autres semiconducteurs Other semiconductors Bande interdite Energy gap Composé III-V III-V compound Compuesto III-V Couche monomoléculaire Monolayers Dynamique moléculaire Molecular dynamics Dinámica molecular Dépendance température Temperature dependence Ecoulement plastique Plastic flow Etude théorique Theoretical study Hétérostructure Heterostructures Interface Interfaces Métal transition Transition elements Méthode dynamique moléculaire Molecular dynamics method Nanocomposite Nanocomposites Nitrure Nitrides Paramètre cristallin Lattice parameters Phonon Phonons Propriété mécanique Mechanical properties Propriété thermique Thermal properties Relation contrainte déformation Stress-strain relations Relaxation Réseau cubique Cubic lattices Résistance cisaillement Shear strength Résistance traction Tensile strength Semiconducteur III-V III-V semiconductors Stabilité mécanique Mechanical stability Stabilité thermique Thermal stability Structure bande Band structure Structure cristalline Crystal structure Structure électronique Electronic structure 6860B 6860D 8105E Substrat métal ZrN Dynamic stability First-principles molecular dynamics Ideal strength Stress-strain relationships Superhard TiN- and ZrN-based heterostructures Time: 7320
Sonstiges:	Nachgewiesen in: PASCAL Archive Sprachen: English Original Material: INIST-CNRS Document Type: Article File Description: text Language: English Author Affiliations: Institute of Problems of Material Science, National Academy of Science of Ukraine. Krzhyzhanosky str. 3, 03142 Kyiv, Ukraine ; Department of Chemistry, Technical University Munich, Lichtenbergstrasse 4, 85747 Garching, Germany ; Lawrence Livermore National Laboratory (L-352), P.O. Box 808, Livermore, CA 94551, United States ; Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS 39217, United States ; US. Army ERDC, Vicksburg. MS 39180, United States Rights: Copyright 2015 INIST-CNRS ; CC BY 4.0 ; Sauf mention contraire ci-dessus, le contenu de cette notice bibliographique peut être utilisé dans le cadre d’une licence CC BY 4.0 Inist-CNRS / Unless otherwise stated above, the content of this bibliographic record may be used under a CC BY 4.0 licence by Inist-CNRS / A menos que se haya señalado antes, el contenido de este registro bibliográfico puede ser utilizado al amparo de una licencia CC BY 4.0 Inist-CNRS Notes: Physics and materials science ; Physics of condensed state: electronic structure, electrical, magnetic and optical properties ; Physics of condensed state: structure, mechanical and thermal properties

Klicken Sie ein Format an und speichern Sie dann die Daten oder geben Sie eine Empfänger-Adresse ein und lassen Sie sich per Email zusenden.

BibTeX Citavi, JabRef, u.a.
(Literaturverwaltung)

PDF kein Volltext!
(Merkzettel, Notizen)

RIS Endnote, Citavi u.a.
(Literaturverwaltung)

MODS
(XML zur Weiterverarbeitung)

oder

Wählen Sie das für Sie passende Zitationsformat und kopieren Sie es dann in die Zwischenablage, lassen es sich per Mail zusenden oder speichern es als PDF-Datei.

Gewünschter Zitations-Stil:

oder

Bitte prüfen Sie, ob die Zitation formal korrekt ist, bevor Sie sie in einer Arbeit verwenden. Benutzen Sie gegebenenfalls den "Exportieren"-Dialog, wenn Sie ein Literaturverwaltungsprogramm verwenden und die Zitat-Angaben selbst formatieren wollen.

First-principles molecular dynamics investigation of thermal and mechanical stability of the TiN(001)/AlN and ZrN(001)/ AlN heterostructures