Nanoindentation of single crystalline Mo: Atomistic defect nucleation and thermomechanical stability

FJ Dominguez-Gutierrez and S Papanikolaou and A Esfandiarpour and P Sobkowicz and M Alava, MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING, 826, 141912 (2021).

DOI: 10.1016/j.msea.2021.141912

The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as molybdenum (Mo), outperform other metals at high temperatures, so much so that they are considered as excellent candidates for applications under extreme conditions, such as the divertor of fusion reactors. The excellent thermomechanical stability of molybdenum at high temperatures (400-1000 degrees C) has also been detected through nanoindentation, pointing toward connections to emergent local dislocation mechanisms related to defect nucleation. In this work, we carry out a computational study of the effects of high temperature on the mechanical deformation properties of single crystalline Mo under nanoindentation. Molecular dynamics (MD) simulations of spherical nanoindentation are performed at two indenter tip diameters and crystalline sample orientations 100, 110, and 111, for the temperature range of 10-1000 K. We investigate how the increase of temperature influences the nanoindentation process, modifying dislocation densities, mechanisms, atomic displacements and also, hardness, in agreement with reported experimental measurements. Our results suggest that the characteristic formation and high- temperature stability of 001 dislocation junctions in Mo during nanoindentation, in contrast to other BCC metals, may be the cause of the persistent thermomechanical stability of Mo.

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