Stability of nanocrystalline Ni-based alloys: coupling Monte Carlo and molecular dynamics simulations

O Waseda and H Goldenstein and GFBLE Silva and A Neiva and P Chantrenne and J Morthomas and M Perez and CS Becquart and RGA Veiga, MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING, 25, 075005 (2017).

DOI: 10.1088/1361-651X/aa83ef

The thermal stability of nanocrystalline Ni due to small additions of Mo or W (up to 1 at%) was investigated in computer simulations by means of a combined Monte Carlo (MC)/molecular dynamics (MD) two-steps approach. In the first step, energy-biased on-lattice MC revealed segregation of the alloying elements to grain boundaries. However, the condition for the thermodynamic stability of these nanocrystalline Ni alloys (zero grain boundary energy) was not fulfilled. Subsequently, MD simulations were carried out for up to 0.5 mu s at 1000 K. At this temperature, grain growth was hindered for minimum global concentrations of 0.5 at%. W and 0.7 at%. Mo, thus preserving most of the nanocrystalline structure. This is in clear contrast to a pure Ni model system, for which the transformation into a monocrystal was observed in MD simulations within 0.2 mu s at the same temperature. These results suggest that grain boundary segregation of low-soluble alloying elements in low-alloyed systems can produce high-temperature metastable nanocrystalline materials. MD simulations carried out at 1200 K for 1 at%. Mo/W showed significant grain boundary migration accompanied by some degree of solute diffusion, thus providing additional evidence that solute drag mostly contributed to the nanostructure stability observed at lower temperature.

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