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Quantum mechanics of ductile fracture

Presence of defects make leads to many interesting and challenging properties and mechanisms to explore. The goal of this research is to understand how deformation arising from local rearrangement of atoms or electrons subjected to loading governs the energetics of transport and transport related mechanical and electronic properties in materials.     


Fig. Displacement fields surrounding an array of screw-dislocation cores and transport of a particle shown in black.

Further reading: M. Z. Hossain, J. Marian, 'Stress dependent solute energetics in W-Re alloys from first-principles calculations',  Acta Materialia 80, 107 (2014).