Prediction of grain boundary chemistry in multicomponent alloys
Hillert’s grain-boundary-phase (GBP) model is employed for predicting grain boundary (GB) chemistry in multicomponent alloys. The GB is approximated as a thin layer of a homogeneous phase with a constant thickness and its own Gibbs energy. The GB composition is computed to minimize the Gibbs energy...
| Main Authors: | , , , |
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| Format: | Article |
| Language: | English |
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Taylor & Francis Group
2022-12-01
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| Series: | Science and Technology of Advanced Materials: Methods |
| Subjects: | |
| Online Access: | http://dx.doi.org/10.1080/27660400.2022.2112915 |
| _version_ | 1797685785951993856 |
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| author | Masataka Funamoto Yusuke Matsuoka Yuhki Tsukada Toshiyuki Koyama |
| author_facet | Masataka Funamoto Yusuke Matsuoka Yuhki Tsukada Toshiyuki Koyama |
| author_sort | Masataka Funamoto |
| collection | DOAJ |
| description | Hillert’s grain-boundary-phase (GBP) model is employed for predicting grain boundary (GB) chemistry in multicomponent alloys. The GB is approximated as a thin layer of a homogeneous phase with a constant thickness and its own Gibbs energy. The GB composition is computed to minimize the Gibbs energy of the mixture of a grain phase and the GBP; the Gibbs energy of liquid phase is assigned to that of the GBP. The calculation of phase diagram (CALPHAD) databases are employed to calculate the Gibbs energy of a phase of interest as a function of composition and temperature. To verify the calculation results’ validity, the predicted GB chemistry was compared with experimental data from previous research for nickel-based superalloys, an austenitic stainless steel, and a high-entropy alloy. It is demonstrated that the method combining Hillert’s GBP model and CALPHAD databases is effective for predicting the equilibrium solute segregation to stationary random high-angle GBs in multicomponent alloys, enabling the advanced compositional design of materials for GB segregation engineering. |
| first_indexed | 2024-03-12T00:56:25Z |
| format | Article |
| id | doaj.art-9e6e25ee4cfa4aecb3884a271b8620ca |
| institution | Directory Open Access Journal |
| issn | 2766-0400 |
| language | English |
| last_indexed | 2024-03-12T00:56:25Z |
| publishDate | 2022-12-01 |
| publisher | Taylor & Francis Group |
| record_format | Article |
| series | Science and Technology of Advanced Materials: Methods |
| spelling | doaj.art-9e6e25ee4cfa4aecb3884a271b8620ca2023-09-14T13:24:39ZengTaylor & Francis GroupScience and Technology of Advanced Materials: Methods2766-04002022-12-012132233310.1080/27660400.2022.21129152112915Prediction of grain boundary chemistry in multicomponent alloysMasataka Funamoto0Yusuke Matsuoka1Yuhki Tsukada2Toshiyuki Koyama3Nagoya UniversityNagoya UniversityNagoya UniversityNagoya UniversityHillert’s grain-boundary-phase (GBP) model is employed for predicting grain boundary (GB) chemistry in multicomponent alloys. The GB is approximated as a thin layer of a homogeneous phase with a constant thickness and its own Gibbs energy. The GB composition is computed to minimize the Gibbs energy of the mixture of a grain phase and the GBP; the Gibbs energy of liquid phase is assigned to that of the GBP. The calculation of phase diagram (CALPHAD) databases are employed to calculate the Gibbs energy of a phase of interest as a function of composition and temperature. To verify the calculation results’ validity, the predicted GB chemistry was compared with experimental data from previous research for nickel-based superalloys, an austenitic stainless steel, and a high-entropy alloy. It is demonstrated that the method combining Hillert’s GBP model and CALPHAD databases is effective for predicting the equilibrium solute segregation to stationary random high-angle GBs in multicomponent alloys, enabling the advanced compositional design of materials for GB segregation engineering.http://dx.doi.org/10.1080/27660400.2022.2112915grain boundary segregationgrain-boundary-phase modelcalphad databasesrandom high-angle grain boundariesmulticomponent alloys |
| spellingShingle | Masataka Funamoto Yusuke Matsuoka Yuhki Tsukada Toshiyuki Koyama Prediction of grain boundary chemistry in multicomponent alloys Science and Technology of Advanced Materials: Methods grain boundary segregation grain-boundary-phase model calphad databases random high-angle grain boundaries multicomponent alloys |
| title | Prediction of grain boundary chemistry in multicomponent alloys |
| title_full | Prediction of grain boundary chemistry in multicomponent alloys |
| title_fullStr | Prediction of grain boundary chemistry in multicomponent alloys |
| title_full_unstemmed | Prediction of grain boundary chemistry in multicomponent alloys |
| title_short | Prediction of grain boundary chemistry in multicomponent alloys |
| title_sort | prediction of grain boundary chemistry in multicomponent alloys |
| topic | grain boundary segregation grain-boundary-phase model calphad databases random high-angle grain boundaries multicomponent alloys |
| url | http://dx.doi.org/10.1080/27660400.2022.2112915 |
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