Stability criteria of Aluminum lattice from first-principles
The stability of the Aluminum (Al) lattice fundamentally determines the properties of pure Al and its alloys, making it crucial for high-pressure research and alloy development. Through first-principles calculations, we investigated Al lattice behavior under general stress–strain conditions to estab...
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Elsevier
2025-01-01
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| Series: | Journal of Materials Research and Technology |
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| Online Access: | http://www.sciencedirect.com/science/article/pii/S2238785424028953 |
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| author | Lin Zhang Tianle Wang Feng Liu |
| author_facet | Lin Zhang Tianle Wang Feng Liu |
| author_sort | Lin Zhang |
| collection | DOAJ |
| description | The stability of the Aluminum (Al) lattice fundamentally determines the properties of pure Al and its alloys, making it crucial for high-pressure research and alloy development. Through first-principles calculations, we investigated Al lattice behavior under general stress–strain conditions to establish comprehensive stability criteria under large strains. Our analysis revealed three hydrostatic lines representing fcc-Al, bcc-Al, and fct-Al phases under high compressive strain. Within 0-600 GPa, we calibrated two lattice stability criteria with corresponding instability lines, each characterizing a cubic-to-tetragonal transformation. At 110 GPa, bcc-Al transitions from a transitional to a stable phase, which explains the experimental observation of bcc-Al under high-pressure conditions. The relationship between lattice instability and hydrostatic lines generates a novel phase diagram revealing multiple-phase coexistence. These stability criteria govern various structural transformations of fcc-Al, including dislocation, twinning, and stacking faults. This methodological framework provides insights for lattice stability analysis across diverse metallic systems and alloy industries. |
| format | Article |
| id | doaj-art-dead0f64a3044bec921d0a1fc5664653 |
| institution | Kabale University |
| issn | 2238-7854 |
| language | English |
| publishDate | 2025-01-01 |
| publisher | Elsevier |
| record_format | Article |
| series | Journal of Materials Research and Technology |
| spelling | doaj-art-dead0f64a3044bec921d0a1fc56646532025-01-19T06:25:24ZengElsevierJournal of Materials Research and Technology2238-78542025-01-013411441157Stability criteria of Aluminum lattice from first-principlesLin Zhang0Tianle Wang1Feng Liu2State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, ChinaState Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, ChinaState Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, China; Analytical & Testing Center, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, China; Corresponding author at: State Key Laboratory of Solidification Processing, Northwestern Polytechnical University, Xi’an, 710072, Shaanxi, China.The stability of the Aluminum (Al) lattice fundamentally determines the properties of pure Al and its alloys, making it crucial for high-pressure research and alloy development. Through first-principles calculations, we investigated Al lattice behavior under general stress–strain conditions to establish comprehensive stability criteria under large strains. Our analysis revealed three hydrostatic lines representing fcc-Al, bcc-Al, and fct-Al phases under high compressive strain. Within 0-600 GPa, we calibrated two lattice stability criteria with corresponding instability lines, each characterizing a cubic-to-tetragonal transformation. At 110 GPa, bcc-Al transitions from a transitional to a stable phase, which explains the experimental observation of bcc-Al under high-pressure conditions. The relationship between lattice instability and hydrostatic lines generates a novel phase diagram revealing multiple-phase coexistence. These stability criteria govern various structural transformations of fcc-Al, including dislocation, twinning, and stacking faults. This methodological framework provides insights for lattice stability analysis across diverse metallic systems and alloy industries.http://www.sciencedirect.com/science/article/pii/S2238785424028953Lattice instabilityAluminumFirst-principles calculationsHigh pressureAlloy design |
| spellingShingle | Lin Zhang Tianle Wang Feng Liu Stability criteria of Aluminum lattice from first-principles Journal of Materials Research and Technology Lattice instability Aluminum First-principles calculations High pressure Alloy design |
| title | Stability criteria of Aluminum lattice from first-principles |
| title_full | Stability criteria of Aluminum lattice from first-principles |
| title_fullStr | Stability criteria of Aluminum lattice from first-principles |
| title_full_unstemmed | Stability criteria of Aluminum lattice from first-principles |
| title_short | Stability criteria of Aluminum lattice from first-principles |
| title_sort | stability criteria of aluminum lattice from first principles |
| topic | Lattice instability Aluminum First-principles calculations High pressure Alloy design |
| url | http://www.sciencedirect.com/science/article/pii/S2238785424028953 |
| work_keys_str_mv | AT linzhang stabilitycriteriaofaluminumlatticefromfirstprinciples AT tianlewang stabilitycriteriaofaluminumlatticefromfirstprinciples AT fengliu stabilitycriteriaofaluminumlatticefromfirstprinciples |