Molecular dynamics based study of an irradiated single crystal of niobium

A Parashar and D Singh, COMPUTATIONAL MATERIALS SCIENCE, 131, 48-54 (2017).

DOI: 10.1016/j.commatsci.2017.01.028

In this article, molecular dynamics based simulations were performed to study the effect of radiation induced defects on the mechanical properties and deformation mechanism of a single crystal of niobium. Niobium is an important constituent of zirconium based alloys employed as fuel cladding and pressure tubes in nuclear reactors. Overall, simulations were divided in two broad sections, initially, displacement cascade was generated with varying MA parameters to study defect formation in single crystal of niobium. Later, the same defected crystal was subjected to tensile loading to study deformation mechanism of niobium containing these radiation induced defects. (C) 2017 Elsevier B.V. All rights reserved.

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