Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo

N. I. Medvedeva; Yu N. Gornostyrev; O. Yu Kontsevoi; A. J. Freeman

doi:10.1016/j.actamat.2003.10.004

Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo

N. I. Medvedeva^*, Yu N. Gornostyrev, O. Yu Kontsevoi, A. J. Freeman

^*Corresponding author for this work

Research output: Contribution to journal › Article › peer-review

40 Scopus citations

Abstract

The electronic structure and fracture energy characteristics of the NiAl/ Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface.

Original language	English (US)
Pages (from-to)	675-682
Number of pages	8
Journal	Acta Materialia
Volume	52
Issue number	3
DOIs	https://doi.org/10.1016/j.actamat.2003.10.004
State	Published - Feb 9 2004

Keywords

Ab-initio electron theory
Interface structure
Nickel aluminides

ASJC Scopus subject areas

Electronic, Optical and Magnetic Materials
Ceramics and Composites
Polymers and Plastics
Metals and Alloys

Access to Document

10.1016/j.actamat.2003.10.004

Cite this

@article{390f8fe051d64d41b2d2385cc782d2ae,

title = "Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo",

abstract = "The electronic structure and fracture energy characteristics of the NiAl/ Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface.",

keywords = "Ab-initio electron theory, Interface structure, Nickel aluminides",

author = "Medvedeva, {N. I.} and Gornostyrev, {Yu N.} and Kontsevoi, {O. Yu} and Freeman, {A. J.}",

note = "Funding Information: Work at Northwestern University was supported by the US Air Force Office of Scientific Research, Grant No. F49620-01-1-0166. ",

year = "2004",

month = feb,

day = "9",

doi = "10.1016/j.actamat.2003.10.004",

language = "English (US)",

volume = "52",

pages = "675--682",

journal = "Acta Materialia",

issn = "1359-6454",

publisher = "Acta Materialia Inc",

number = "3",

}

TY - JOUR

T1 - Ab-initio study of interfacial strength and misfit dislocations in eutectic composites

T2 - NiAl/Mo

AU - Medvedeva, N. I.

AU - Gornostyrev, Yu N.

AU - Kontsevoi, O. Yu

AU - Freeman, A. J.

N1 - Funding Information: Work at Northwestern University was supported by the US Air Force Office of Scientific Research, Grant No. F49620-01-1-0166.

PY - 2004/2/9

Y1 - 2004/2/9

N2 - The electronic structure and fracture energy characteristics of the NiAl/ Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface.

AB - The electronic structure and fracture energy characteristics of the NiAl/ Mo interface have been investigated by the full-potential linear muffin-tin orbital method. We optimized the crystal geometry of the coherent interface and calculated the ideal work of adhesion and interfacial shear energies. For the first time, based on ab-initio calculations, the structure and energy of misfit dislocations were determined within the Peierls-Nabarro model with a generalized restoring force law. The bonding at the coherent interface is found to be close to that of bulk NiAl, but the appearance of the misfit dislocations leads to a drastic weakening of the NiAl/Mo interface.

KW - Ab-initio electron theory

KW - Interface structure

KW - Nickel aluminides

UR - http://www.scopus.com/inward/record.url?scp=1642437952&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=1642437952&partnerID=8YFLogxK

U2 - 10.1016/j.actamat.2003.10.004

DO - 10.1016/j.actamat.2003.10.004

M3 - Article

AN - SCOPUS:1642437952

SN - 1359-6454

VL - 52

SP - 675

EP - 682

JO - Acta Materialia

JF - Acta Materialia

IS - 3

ER -

Ab-initio study of interfacial strength and misfit dislocations in eutectic composites: NiAl/Mo

Abstract

Keywords

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this