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Magnesium Alloy Design: A Perspective on Multi-Scale Modeling 
Thursday, 16 August 2012,  3:00
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Amitava Moitra
121 Fenske Laborator y
Depar tment of Chemical Engineering
The Pennsylvania State University, USA


We use generalized Peierls-Nabarro model to study the dislocation proper ties on the basal and prismatic planes in magnesium (Mg), for pure Mg and, Mg with several alloying/solute elements. A multiscale modeling approach from first principles Density Functional Theory (DFT) calculation to directly link to the continuum scale modeling has been taken to design novel Mg-alloy. The DFT calculated Generalized Stacking Fault Energy (GSFE) curve enters the model to calculate continuum scale dislocation core width, stacking fault width, and Peierls stress. Solute effects on these GSFEs have been calculated for nine alloying elements: Al, Ca, Ce, Gd, Li, Si, Sn, Zn, and Zr. Strength and ductility of these novel alloys can be qualitatively estimated with the dislocation proper ties. In light of the present calculations, an estimation has been brought up, for the first time, in order to increase theformability. This par ticular approach provides a design map for generation of novel materials.

Location Conference Hall, C-MMACS New Bldg.
Contact Krishna Mohan


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