Multiscale diffusion method for simulations of long-time defect evolution with application to dislocation climb |
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| Institution: | 1. Laboratoire Roberval, CNRS UMR7337, Sorbonne université, Université de Technologie de Compiègne, Centre de recherche Royallieu, CS60319, 60203 Compiègne Cedex, France;2. ESI Group, 99 Rue des Solets, BP80112, 94513 Rungis Cedex, France;1. Laboratory for Atomistic and Molecular Mechanics (LAMM), Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, USA;2. Department of Civil and Environmental Engineering, Massachusetts Institute of Technology, 77 Massachusetts Ave., Cambridge, MA, USA;1. Faculty of Mechanical Engineering, Technion–Israel Institute of Technology, Haifa 32000, Israel;2. Department of Mathematics, Technion–Israel Institute of Technology, Haifa 32000, Israel;1. DIEI, Università di Cassino e del Lazio meridionale, via Di Biasio 43, 03043 Cassino (FR), Italy;2. Zentrum Mathematik - M7, Technische Universität München, Boltzmannstrasse 3, 85748 Garching, Germany;3. Dipartimento di Matematica “Guido Castelnuovo”, Sapienza Università di Roma, P.le Aldo Moro 5, I-00185 Roma, Italy;1. Department of Mechanical Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan;2. Research Center for Hydrogen Industrial Use and Storage (HYDROGENIUS), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan;3. AIST-Kyushu University Hydrogen Materials Laboratory (HydroMate), 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan;4. Graduate School of Engineering, Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan;5. Research Fellow of the Japan Society for the Promotion of Science, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan;6. Department of Mechanical Engineering, Fukuoka University, 8-18-1 Nanakuma, Jonan-ku, Fukuoka 814-0180, Japan;7. International Institute for Carbon-Neutral Energy Research (I2CNER), Kyushu University, 744 Motooka, Nishi-ku, Fukuoka 819-0395, Japan |
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| Abstract: | In many problems of interest to materials scientists and engineers, the evolution of crystalline extended defects (dislocations, cracks, grain boundaries, interfaces, voids, precipitates) is controlled by the flow of point defects (interstitial/substitutional atoms and/or vacancies) through the crystal into the extended defect. Precise modeling of this behavior requires fully atomistic methods in and around the extended defect, but the flow of point defects entering the defect region can be treated by coarse-grained methods. Here, a multiscale algorithm is presented to provide this coupling. Specifically, direct accelerated molecular dynamics (AMD) of extended defect evolution is coupled to a diffusing point defect concentration field that captures the long spatial and temporal scales of point defect motion in the presence of the internal stress fields generated by the evolving defect. The algorithm is applied to study vacancy absorption into an edge dislocation in aluminum where vacancy accumulation in the core leads to nucleation of a double-jog that then operates as a sink for additional vacancies; this corresponds to the initial stages of dislocation climb modeled with explicit atomistic resolution. The method is general and so can be applied to many other problems associated with nucleation, growth, and reaction due to accumulation of point defects in crystalline materials. |
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| Keywords: | Diffusion Accelerated molecular dynamics Vacancy Dislocation |
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