ICAMS / Interdisciplinary Centre for Advanced Materials Simulation
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Computational study of the intergranular fracture strength of transition metals in the presence of impurity atoms

Date: 13.03.2013
Place: DPG Spring Meeting 2013, Regensburg, Germany

Arshad Tahir
Venkata Naga Ganisetti
Rebecca Janisch
Alexander Hartmaier

Grain boundaries play an important role during plastic deformation and failure of poly-crystals. In case of the refractory metals e.g. molybdenum and tungsten which are the materials of interest in high-temperature applications, the reduction of strength due to grain boundary embrittlement is especially large. The presence of defects e.g. point defects at the grain boundaries affect their mechanical properties, which in turn alter the hardness or fracture toughness of poly-crystals favorably or adversely. Carbon as a point defect has been reported to increase the strength of bcc metals whereas hydrogen and oxygen are assumed to be detrimental for grain boundary strength. In order to investigate the strengthening and em-brittling nature of above mentioned impurity atoms at grain boundaries, a systematic study of a Σ5 (310)[001] symmetrical tilt grain boundary (Σ5 STGB) in molybdenum, tungsten and iron has been carried out. Atomistic scale uni-axial mechanical tests with loads perpendicular to the grain boundary were performed for all the afore mentioned systems using ab-initio density functional theory calculations. From these results, traction separation data has been derived that is being used for the parameterization of cohesive zone model to predict the inter-granular fracture at continuum level using finite element analysis.

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