Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling
Ni-based superalloys, essential for high-temperature applications, derive strength from coherent second-order precipitates that impede dislocation motion through coherency misfit and elastic mismatch. This study employs multi-component phase-field crystal (PFC) simulations to explore the elastic def...
Saved in:
| Main Authors: | , , |
|---|---|
| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2024-12-01
|
| Series: | Metals |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2075-4701/14/12/1399 |
| Tags: |
Add Tag
No Tags, Be the first to tag this record!
|
| _version_ | 1846103661654048768 |
|---|---|
| author | Jacob Holmberg-Kasa Pär A. T. Olsson Martin Fisk |
| author_facet | Jacob Holmberg-Kasa Pär A. T. Olsson Martin Fisk |
| author_sort | Jacob Holmberg-Kasa |
| collection | DOAJ |
| description | Ni-based superalloys, essential for high-temperature applications, derive strength from coherent second-order precipitates that impede dislocation motion through coherency misfit and elastic mismatch. This study employs multi-component phase-field crystal (PFC) simulations to explore the elastic deformation of such precipitates. Using a binary ordered square structure for the precipitate and a single species square structure for the matrix, elastic properties and lattice parameters are fitted to data from ab initio density functional theory calculations for Ni and Ni<sub>3</sub>Ti systems. Simulations reveal a smooth strain gradient across the matrix–precipitate interface with coherency misfit influenced by precipitate size and strain state. These findings highlight the utility of PFC simulations for understanding strain distribution and deformation in precipitate–matrix systems with the potential to offer insights for both experimental and computational studies. |
| format | Article |
| id | doaj-art-9d0d9b339b91457b99ccfc7c3ba52d34 |
| institution | Kabale University |
| issn | 2075-4701 |
| language | English |
| publishDate | 2024-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Metals |
| spelling | doaj-art-9d0d9b339b91457b99ccfc7c3ba52d342024-12-27T14:39:58ZengMDPI AGMetals2075-47012024-12-011412139910.3390/met14121399Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal ModelingJacob Holmberg-Kasa0Pär A. T. Olsson1Martin Fisk2Division of Solid Mechanics, Lund University, SE-221 00 Lund, SwedenDivision of Mechanics, Materials & Component Design, Lund University, SE-221 00 Lund, SwedenDivision of Solid Mechanics, Lund University, SE-221 00 Lund, SwedenNi-based superalloys, essential for high-temperature applications, derive strength from coherent second-order precipitates that impede dislocation motion through coherency misfit and elastic mismatch. This study employs multi-component phase-field crystal (PFC) simulations to explore the elastic deformation of such precipitates. Using a binary ordered square structure for the precipitate and a single species square structure for the matrix, elastic properties and lattice parameters are fitted to data from ab initio density functional theory calculations for Ni and Ni<sub>3</sub>Ti systems. Simulations reveal a smooth strain gradient across the matrix–precipitate interface with coherency misfit influenced by precipitate size and strain state. These findings highlight the utility of PFC simulations for understanding strain distribution and deformation in precipitate–matrix systems with the potential to offer insights for both experimental and computational studies.https://www.mdpi.com/2075-4701/14/12/1399phase-field crystal modelingelastic deformationordered precipitatesdensity functional theorynickel-based superalloysstrain gradient |
| spellingShingle | Jacob Holmberg-Kasa Pär A. T. Olsson Martin Fisk Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling Metals phase-field crystal modeling elastic deformation ordered precipitates density functional theory nickel-based superalloys strain gradient |
| title | Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling |
| title_full | Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling |
| title_fullStr | Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling |
| title_full_unstemmed | Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling |
| title_short | Investigating Elastic Deformation of Ordered Precipitates by Ab Initio-Informed Phase-Field Crystal Modeling |
| title_sort | investigating elastic deformation of ordered precipitates by ab initio informed phase field crystal modeling |
| topic | phase-field crystal modeling elastic deformation ordered precipitates density functional theory nickel-based superalloys strain gradient |
| url | https://www.mdpi.com/2075-4701/14/12/1399 |
| work_keys_str_mv | AT jacobholmbergkasa investigatingelasticdeformationoforderedprecipitatesbyabinitioinformedphasefieldcrystalmodeling AT paratolsson investigatingelasticdeformationoforderedprecipitatesbyabinitioinformedphasefieldcrystalmodeling AT martinfisk investigatingelasticdeformationoforderedprecipitatesbyabinitioinformedphasefieldcrystalmodeling |