Accelerated molecular dynamics simulations of dislocation climb in nickel
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...
| Main Authors: | , , , , |
|---|---|
| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
| Published: |
2022
|
| Subjects: | |
| Online Access: | https://hdl.handle.net/10356/160585 |
| _version_ | 1826126500433231872 |
|---|---|
| author | Fey, Lauren T. W. Tan, Anne Marie Z. Swinburne, Thomas D. Perez, Danny Trinkle, Dallas R. |
| author2 | School of Mechanical and Aerospace Engineering |
| author_facet | School of Mechanical and Aerospace Engineering Fey, Lauren T. W. Tan, Anne Marie Z. Swinburne, Thomas D. Perez, Danny Trinkle, Dallas R. |
| author_sort | Fey, Lauren T. W. |
| collection | NTU |
| description | 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. |
| first_indexed | 2024-10-01T06:53:20Z |
| format | Journal Article |
| id | ntu-10356/160585 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T06:53:20Z |
| publishDate | 2022 |
| record_format | dspace |
| spelling | ntu-10356/1605852022-07-27T03:27:58Z Accelerated molecular dynamics simulations of dislocation climb in nickel Fey, Lauren T. W. Tan, Anne Marie Z. Swinburne, Thomas D. Perez, Danny Trinkle, Dallas R. School of Mechanical and Aerospace Engineering Engineering::Mechanical engineering Accelerated Molecular Dynamics Atomistic Mechanism 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. Published version This work was partially supported by the Science Undergraduate Laboratory Internships program from the Department of Energy Office of Science. This work was also supported by the Illinois Scholars Undergraduate Research Program, and the Department of Energy National Nuclear Security Administration Stewardship Science Graduate Fellowship, which is provided under cooperative agreement number DE-NA0003960. Work at Los Alamos National Laboratory was supported by the Laboratory Directed Research and Development program of Los Alamos National Laboratory under Project No. 20150557ER. Los Alamos National Laboratory is operated by Triad National Security, LLC, for the National Nuclear Security Administration of U.S. Department of Energy (Contract No. 89233218CNA000001). This research is part of the Blue Waters sustained-petascale computing project, which is supported by the National Science Foundation (awards OCI-0725070 and ACI-1238993) and the state of Illinois. Blue Waters is a joint effort of the University of Illinois at Urbana-Champaign and its National Center for Supercomputing Applications. 2022-07-27T03:27:57Z 2022-07-27T03:27:57Z 2021 Journal Article 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. https://dx.doi.org/10.1103/PhysRevMaterials.5.083603 2475-9953 https://hdl.handle.net/10356/160585 10.1103/PhysRevMaterials.5.083603 2-s2.0-85112386543 8 5 083603-1 083603-8 en Physical Review Materials ©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. application/pdf |
| spellingShingle | Engineering::Mechanical engineering Accelerated Molecular Dynamics Atomistic Mechanism Fey, Lauren T. W. Tan, Anne Marie Z. Swinburne, Thomas D. Perez, Danny Trinkle, Dallas R. Accelerated molecular dynamics simulations of dislocation climb in nickel |
| title | Accelerated molecular dynamics simulations of dislocation climb in nickel |
| title_full | Accelerated molecular dynamics simulations of dislocation climb in nickel |
| title_fullStr | Accelerated molecular dynamics simulations of dislocation climb in nickel |
| title_full_unstemmed | Accelerated molecular dynamics simulations of dislocation climb in nickel |
| title_short | Accelerated molecular dynamics simulations of dislocation climb in nickel |
| title_sort | accelerated molecular dynamics simulations of dislocation climb in nickel |
| topic | Engineering::Mechanical engineering Accelerated Molecular Dynamics Atomistic Mechanism |
| url | https://hdl.handle.net/10356/160585 |
| work_keys_str_mv | AT feylaurentw acceleratedmoleculardynamicssimulationsofdislocationclimbinnickel AT tanannemariez acceleratedmoleculardynamicssimulationsofdislocationclimbinnickel AT swinburnethomasd acceleratedmoleculardynamicssimulationsofdislocationclimbinnickel AT perezdanny acceleratedmoleculardynamicssimulationsofdislocationclimbinnickel AT trinkledallasr acceleratedmoleculardynamicssimulationsofdislocationclimbinnickel |