دورية أكاديمية
Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: fast first-passage algorithms for reversible diffusion processes
| العنوان: | Elastodiffusion and cluster mobilities using kinetic Monte Carlo simulations: fast first-passage algorithms for reversible diffusion processes |
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| المؤلفون: | ATHENES, Manuel, KAUR, Savneet, Adjanor, Gilles, VANACKER, Thomas, Jourdan, Thomas |
| المساهمون: | Service de recherches de métallurgie physique (SRMP), Département des Matériaux pour le Nucléaire (DMN), CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay-CEA-Direction des Energies (ex-Direction de l'Energie Nucléaire) (CEA-DES (ex-DEN)), Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université Paris-Saclay, EDF (EDF) |
| المصدر: | ISSN: 2475-9953 ; Physical Review Materials ; https://hal-cea.archives-ouvertes.fr/cea-02443620Test ; Physical Review Materials, American Physical Society, 2019, 3 (10), pp.103802. ⟨10.1103/PhysRevMaterials.3.103802⟩. |
| بيانات النشر: | HAL CCSD American Physical Society |
| سنة النشر: | 2019 |
| المجموعة: | Archive ouverte HAL (Hyper Article en Ligne, CCSD - Centre pour la Communication Scientifique Directe) |
| مصطلحات موضوعية: | [PHYS.COND.CM-MS]Physics [physics]/Condensed Matter [cond-mat]/Materials Science [cond-mat.mtrl-sci] |
| الوصف: | International audience ; The microstructural evolution of metals and alloys is governed by the diffusion of defects over complex energy landscapes. Whenever metastability occurs in atomistic simulations, well-separated time scales emerge making it necessary to implement event-based kinetic models at larger scales. The crucial task then involves characterizing the important events contributing to mass transport. We herein describe fast first-passage algorithms based on the theory of absorbing Markov chains assuming that defects undergo reversible diffusion. We show that the absorbing transition rate matrix can be transformed into a symmetric definite-positive matrix enabling us to implement direct and iterative sparse solvers. The efficiency of the approach is demonstrated with direct computations of elastodiffusion properties around a cavity in Aluminum and Monte Carlo computations of cluster diffusivity in low alloyed Manganese steels. |
| نوع الوثيقة: | article in journal/newspaper |
| اللغة: | English |
| العلاقة: | cea-02443620; https://hal-cea.archives-ouvertes.fr/cea-02443620Test; https://hal-cea.archives-ouvertes.fr/cea-02443620/documentTest; https://hal-cea.archives-ouvertes.fr/cea-02443620/file/article.pdfTest |
| DOI: | 10.1103/PhysRevMaterials.3.103802 |
| الإتاحة: | https://doi.org/10.1103/PhysRevMaterials.3.103802Test https://hal-cea.archives-ouvertes.fr/cea-02443620Test https://hal-cea.archives-ouvertes.fr/cea-02443620/documentTest https://hal-cea.archives-ouvertes.fr/cea-02443620/file/article.pdfTest |
| حقوق: | info:eu-repo/semantics/OpenAccess |
| رقم الانضمام: | edsbas.C12C1EAE |
| قاعدة البيانات: | BASE |
| DOI: | 10.1103/PhysRevMaterials.3.103802 |
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