Cleavage fracture in Ti3SiC2 from first-principles

N. I. Medvedeva; A. J. Freeman

doi:10.1016/j.scriptamat.2007.11.043

Cleavage fracture in Ti₃SiC₂ from first-principles

N. I. Medvedeva^*, A. J. Freeman

^*Corresponding author for this work

Physics and Astronomy

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

33 Scopus citations

Abstract

Using ab initio full-potential linearized plane wave calculations, we studied the cleavage characteristics for three basal planes in Ti₃SiC₂ and found that the habit cleavage should be between the Ti and Si hexagonal layers. The estimations of fracture properties under tensile stress showed a significant stretching of the Ti-Si bonds before failure that may explain the damage tolerance of Ti₃SiC₂.

Original language	English (US)
Pages (from-to)	671-674
Number of pages	4
Journal	Scripta Materialia
Volume	58
Issue number	8
DOIs	https://doi.org/10.1016/j.scriptamat.2007.11.043
State	Published - Apr 2008

Keywords

First-principle electron theory
Fracture
Transition metal silicides

ASJC Scopus subject areas

General Materials Science
Condensed Matter Physics
Mechanics of Materials
Mechanical Engineering
Metals and Alloys

Access to Document

10.1016/j.scriptamat.2007.11.043

Cite this

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title = "Cleavage fracture in Ti3SiC2 from first-principles",

abstract = "Using ab initio full-potential linearized plane wave calculations, we studied the cleavage characteristics for three basal planes in Ti3SiC2 and found that the habit cleavage should be between the Ti and Si hexagonal layers. The estimations of fracture properties under tensile stress showed a significant stretching of the Ti-Si bonds before failure that may explain the damage tolerance of Ti3SiC2.",

keywords = "First-principle electron theory, Fracture, Transition metal silicides",

author = "Medvedeva, {N. I.} and Freeman, {A. J.}",

note = "Funding Information: Work at Northwestern University was supported by the Air Force Office of Scientific Research (Grant No. FA9550-07-1-0174) and partly by RFBR (Grant No. 07-03-96061-Ural).",

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AU - Medvedeva, N. I.

AU - Freeman, A. J.

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N2 - Using ab initio full-potential linearized plane wave calculations, we studied the cleavage characteristics for three basal planes in Ti3SiC2 and found that the habit cleavage should be between the Ti and Si hexagonal layers. The estimations of fracture properties under tensile stress showed a significant stretching of the Ti-Si bonds before failure that may explain the damage tolerance of Ti3SiC2.

AB - Using ab initio full-potential linearized plane wave calculations, we studied the cleavage characteristics for three basal planes in Ti3SiC2 and found that the habit cleavage should be between the Ti and Si hexagonal layers. The estimations of fracture properties under tensile stress showed a significant stretching of the Ti-Si bonds before failure that may explain the damage tolerance of Ti3SiC2.

KW - First-principle electron theory

KW - Fracture

KW - Transition metal silicides

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