Volume 85, Number 5, March 2009
|Number of page(s)||5|
|Section||Condensed Matter: Structural, Mechanical and Thermal Properties|
|Published online||19 March 2009|
Brittle fracture in a complex metallic compound from an atomistic viewpoint: NbCr2, a case study
Institut für Theoretische und Angewandte Physik, Universität Stuttgart - Pfaffenwaldring 57, 70550 Stuttgart, Germany, EU
Corresponding author: firstname.lastname@example.org
Accepted: 13 February 2009
Material-specific atomistic aspects of brittle fracture are studied for the first time for a complex metallic compound with realistic embedded-atom-method potentials. Crack propagation occurs on an atomic level by a successive rupture of cohesive bonds. In many theoretical models of fracture, however, a coarse-grained approach is applied and the explicit influence of the discrete nature of matter is not taken into account. In this paper, numerical experiments on the complex metallic compound NbCr2 are presented to illustrate why it is necessary to perform atomistic simulations to understand the details of fracture behaviour: the number, strength and orientation of bonds approached by a crack determine whether, where and how it propagates.
PACS: 62.20.mj – Brittleness / 61.66.Fn – Inorganic compounds / 02.70.Ns – Molecular dynamics and particle methods
© EPLA, 2009
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