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://cea.hal.science/cea-02443620Test ; Physical Review Materials, 2019, 3 (10), pp.103802. ⟨10.1103/PhysRevMaterials.3.103802⟩. |
بيانات النشر: | HAL CCSD American Physical Society |
سنة النشر: | 2019 |
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://cea.hal.science/cea-02443620Test; https://cea.hal.science/cea-02443620/documentTest; https://cea.hal.science/cea-02443620/file/article.pdfTest |
DOI: | 10.1103/PhysRevMaterials.3.103802 |
الإتاحة: | https://doi.org/10.1103/PhysRevMaterials.3.103802Test https://cea.hal.science/cea-02443620Test https://cea.hal.science/cea-02443620/documentTest https://cea.hal.science/cea-02443620/file/article.pdfTest |
حقوق: | info:eu-repo/semantics/OpenAccess |
رقم الانضمام: | edsbas.4DF3158C |
قاعدة البيانات: | BASE |
DOI: | 10.1103/PhysRevMaterials.3.103802 |
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