The importance of long-timescale simulations for driven systems: An example of He bubble growth at a W GB

P Hatton and M Hatton and D Perez and BP Uberuaga, MRS COMMUNICATIONS, 12, 1103-1110 (2022).

DOI: 10.1557/s43579-022-00258-6

Accelerated Molecular Dynamics (AMD) is used to study complex systems under realistic conditions by extending the timescales accessible by Molecular Dynamics. However, some studies rely instead on driving atomic systems harder with higher temperature, faster growth, etc. We study He bubble growth at a W grain boundary as an illustration of harnessing AMD methods to avoid consequences of over-driving the system. The growth mechanisms observed for a He bubble grown under realistic conditions are compared to bubbles-grown orders of magnitude faster, at rates typical of conventional molecular dynamics simulations. We find that progressive growth mechanisms and bubble structures depend on the rate at which the bubble is grown providing further evidence that care must be taken when simulating the dynamics of driven systems such as this one.

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