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Title: Accelerated molecular dynamics simulations of dislocation climb in nickel
Authors: Fey, Lauren T. W.
Tan, Anne Marie Z.
Swinburne, Thomas D.
Perez, Danny
Trinkle, Dallas R.
Keywords: Engineering::Mechanical engineering
Issue Date: 2021
Source: Fey, L. T. W., Tan, A. M. Z., Swinburne, T. D., Perez, D. & Trinkle, D. R. (2021). Accelerated molecular dynamics simulations of dislocation climb in nickel. Physical Review Materials, 5(8), 083603-1-083603-8.
Journal: Physical Review Materials
Abstract: The mechanical behavior of materials operating under high temperatures is strongly influenced by creep mechanisms such as dislocation climb, which is controlled by the diffusion of vacancies. However, atomistic simulations of these mechanisms have traditionally been impractical due to the long time scales required. To overcome these time scale challenges, we use Parallel Trajectory Splicing (ParSplice), an accelerated molecular dynamics method, to simulate dislocation climb in nickel. We focus on modeling the activity of a vacancy near a jog on an edge dislocation in order to observe vacancy pipe diffusion and vacancy absorption at the jog. From rigorously constructed trajectories encompassing more than 2000 vacancy absorption events over a simulation time of more than 4μs at 900 K, a comprehensive sampling of available atomistic mechanisms is collated and analyzed further with molecular statics calculations. We estimate average rates for pipe diffusion and vacancy absorption into the jog using data from the dynamic and static calculations, finding very good agreement. Our results strongly suggest that the dominant mechanism for vacancy absorption by jogs is via biased diffusion to the dislocation core followed by fast pipe diffusion to the jog.
ISSN: 2475-9953
DOI: 10.1103/PhysRevMaterials.5.083603
Schools: School of Mechanical and Aerospace Engineering 
Rights: ©2021 American Physical Society. All rights reserved. This paper was published in Physical Review Materials and is made available with permission of American Physical Society.
Fulltext Permission: open
Fulltext Availability: With Fulltext
Appears in Collections:MAE Journal Articles

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