Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations
A comprehensive understanding of the structural characteristics and mechanical behavior of Fe-containing phases is important for high-Fe-level Al-Si alloys. In this paper, the crystal characteristics, thermal stability, thermophysical properties and mechanical behavior of multicomponent α-AlFeMnSi a...
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| Формат: | Өгүүллэг |
| Хэл сонгох: | English |
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MDPI AG
2023-10-01
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| Цуврал: | Molecules |
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| Онлайн хандалт: | https://www.mdpi.com/1420-3049/28/20/7141 |
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| author | Dongtao Wang Xiaozu Zhang Hiromi Nagaumi Minghe Zhang Pengfei Zhou Rui Wang Bo Zhang |
| author_facet | Dongtao Wang Xiaozu Zhang Hiromi Nagaumi Minghe Zhang Pengfei Zhou Rui Wang Bo Zhang |
| author_sort | Dongtao Wang |
| collection | DOAJ |
| description | A comprehensive understanding of the structural characteristics and mechanical behavior of Fe-containing phases is important for high-Fe-level Al-Si alloys. In this paper, the crystal characteristics, thermal stability, thermophysical properties and mechanical behavior of multicomponent α-AlFeMnSi and α-AlFeMnCrSi phases are investigated by experimental studies and first-principles calculations. The results indicate that it is easier for Fe and Cr to substitute the Mn-12j site in α-AlMnSi in thermodynamics; Cr is preferred to Fe for substituting Mn-12j/k sites due to its lower formation enthalpy after single substitutions at Mn atom sites. The α-AlFeMnCrSi phase shows higher thermal stability, modulus and intrinsic hardness and a lower volumetric thermal expansion coefficient at different temperatures due to the strong chemical bonding of Si-Fe and Si-Cr. Moreover, the α-AlFeMnCrSi phase has a higher ideal strength (10.65 GPa) and lower stacking fault energy (1.10 × 10<sup>3</sup> mJ/m<sup>2</sup>). The stacking fault energy evolution of the different Fe-containing phases is mainly attributed to the differential charge-density redistribution. The strong chemical bonds of Si-Fe, Si-Mn and Si-Cr are important factors affecting the thermophysical and mechanical behaviors of the α-AlFeMnCrSi phase. |
| first_indexed | 2024-03-10T21:00:19Z |
| format | Article |
| id | doaj.art-18e098be4c7548e198e22afd8bb81b51 |
| institution | Directory Open Access Journal |
| issn | 1420-3049 |
| language | English |
| last_indexed | 2024-03-10T21:00:19Z |
| publishDate | 2023-10-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Molecules |
| spelling | doaj.art-18e098be4c7548e198e22afd8bb81b512023-11-19T17:33:21ZengMDPI AGMolecules1420-30492023-10-012820714110.3390/molecules28207141Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles CalculationsDongtao Wang0Xiaozu Zhang1Hiromi Nagaumi2Minghe Zhang3Pengfei Zhou4Rui Wang5Bo Zhang6High-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaHigh-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaHigh-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaHigh-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaHigh-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaHigh-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaHigh-Performance Metal Structural Materials Research Institute, Soochow University, Suzhou 215021, ChinaA comprehensive understanding of the structural characteristics and mechanical behavior of Fe-containing phases is important for high-Fe-level Al-Si alloys. In this paper, the crystal characteristics, thermal stability, thermophysical properties and mechanical behavior of multicomponent α-AlFeMnSi and α-AlFeMnCrSi phases are investigated by experimental studies and first-principles calculations. The results indicate that it is easier for Fe and Cr to substitute the Mn-12j site in α-AlMnSi in thermodynamics; Cr is preferred to Fe for substituting Mn-12j/k sites due to its lower formation enthalpy after single substitutions at Mn atom sites. The α-AlFeMnCrSi phase shows higher thermal stability, modulus and intrinsic hardness and a lower volumetric thermal expansion coefficient at different temperatures due to the strong chemical bonding of Si-Fe and Si-Cr. Moreover, the α-AlFeMnCrSi phase has a higher ideal strength (10.65 GPa) and lower stacking fault energy (1.10 × 10<sup>3</sup> mJ/m<sup>2</sup>). The stacking fault energy evolution of the different Fe-containing phases is mainly attributed to the differential charge-density redistribution. The strong chemical bonds of Si-Fe, Si-Mn and Si-Cr are important factors affecting the thermophysical and mechanical behaviors of the α-AlFeMnCrSi phase.https://www.mdpi.com/1420-3049/28/20/7141α-AlFeMnCrSi phasestabilitythermophysical propertiesmechanical properties |
| spellingShingle | Dongtao Wang Xiaozu Zhang Hiromi Nagaumi Minghe Zhang Pengfei Zhou Rui Wang Bo Zhang Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations Molecules α-AlFeMnCrSi phase stability thermophysical properties mechanical properties |
| title | Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations |
| title_full | Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations |
| title_fullStr | Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations |
| title_full_unstemmed | Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations |
| title_short | Exploring the Relationship between the Structural Characteristics and Mechanical Behavior of Multicomponent Fe-Containing Phases: Experimental Studies and First-Principles Calculations |
| title_sort | exploring the relationship between the structural characteristics and mechanical behavior of multicomponent fe containing phases experimental studies and first principles calculations |
| topic | α-AlFeMnCrSi phase stability thermophysical properties mechanical properties |
| url | https://www.mdpi.com/1420-3049/28/20/7141 |
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