Electronic signatures of ductility and brittleness

Dasgupta, T. ; Waghmare, U. V. ; Umarji, A. M. (2007) Electronic signatures of ductility and brittleness Physical Review B: Condensed Matter and Materials Physics, 76 (17). 174110 _1-174110 _6. ISSN 1098-0121

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Official URL: http://prb.aps.org/abstract/PRB/v76/i17/e174110

Related URL: http://dx.doi.org/10.1103/PhysRevB.76.174110


Ductility versus brittleness of a material, while singularly important in the design of devices and structures, is one of the least understood properties of materials. Using ab initio density functional theory calculations and topological analysis of electron density of tin (which exhibits a brittle to ductile transition (BDT) as a function of pressure), we find that electron densities at the critical points correlate in a simple way with the relevant stacking fault and surface energetics. Rationalizing this correlation with a simple model, we use it to accurately capture trends in the BDT temperature of bcc metals and demonstrate how it facilitates cost-effective design of materials with improved mechanical properties through an example of microalloying of MoSi2.

Item Type:Article
Source:Copyright of this article belongs to The American Physical Society.
ID Code:59388
Deposited On:06 Sep 2011 05:31
Last Modified:06 Sep 2011 05:31

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