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Predicting Unusual Deformation Behavior in Materials

For the first time, researchers can now both explain and predict the behavior of different materials while they are being pulled apart.  Some materials are ductile, meaning they will deform without losing their toughness, and others are brittle.  The results explain even the unexpected ductility of a material within a class of rare-earth-containing materials that are otherwise known to be brittle.  To predict the behavior requires two maps.  The first map reveals whether a system has the ability to slip in a particular direction and form stable defects (a necessarycondition for ductility), while the second map reveals if the required defects have multiple, active slip planes (a sufficient condition).  With both conditions satisfied, the material will be exhibit unusual ductility. The maps are accurate, with observed ductile to brittle transitions reproduced, too.  Similarly criteria can be formulated for a variety of systems — a direct form of computational materials discovery.

Article Title: 

Stability Maps to Predict Anomalous Ductility in B2 Materials

Author(s): 
R. Sun and D. D. Johnson
Article Link: 
Journal Name: 
Physical Review B
Volume: 
87
Year: 
2013
Page Number(s): 
104107