Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases
When processing single crystal X-ray diffraction datasets for twins of Al<sub>2</sub>Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al<sub>2</sub>Cu was incorrectly solved about a century ago. The structural r...
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| Format: | Article |
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MDPI AG
2019-09-01
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| Series: | Metals |
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| Online Access: | https://www.mdpi.com/2075-4701/9/10/1037 |
| _version_ | 1811207419799273472 |
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| author | Sai Wang Changzeng Fan |
| author_facet | Sai Wang Changzeng Fan |
| author_sort | Sai Wang |
| collection | DOAJ |
| description | When processing single crystal X-ray diffraction datasets for twins of Al<sub>2</sub>Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al<sub>2</sub>Cu was incorrectly solved about a century ago. The structural relationships between all existing Al<sub>2</sub>Cu phases, including the Owen-, θ-, θ’-, and Ω-Al<sub>2</sub>Cu phases, were investigated and established based on a proposed pseudo Al<sub>2</sub>Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al<sub>2</sub>Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations. |
| first_indexed | 2024-04-12T04:03:59Z |
| format | Article |
| id | doaj.art-5809a7f535294156b2c804f261c5a05b |
| institution | Directory Open Access Journal |
| issn | 2075-4701 |
| language | English |
| last_indexed | 2024-04-12T04:03:59Z |
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| spelling | doaj.art-5809a7f535294156b2c804f261c5a05b2022-12-22T03:48:39ZengMDPI AGMetals2075-47012019-09-01910103710.3390/met9101037met9101037Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential PhasesSai Wang0Changzeng Fan1State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, ChinaState Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, ChinaWhen processing single crystal X-ray diffraction datasets for twins of Al<sub>2</sub>Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al<sub>2</sub>Cu was incorrectly solved about a century ago. The structural relationships between all existing Al<sub>2</sub>Cu phases, including the Owen-, θ-, θ’-, and Ω-Al<sub>2</sub>Cu phases, were investigated and established based on a proposed pseudo Al<sub>2</sub>Cu phase. Two potential phases have been built up by adjusting the packing sequences of A/B layers of Al atoms that were inherent in all existing Al<sub>2</sub>Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations.https://www.mdpi.com/2075-4701/9/10/1037high-pressure sinteringAl<sub>2</sub>Cucrystal structurestability |
| spellingShingle | Sai Wang Changzeng Fan Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases Metals high-pressure sintering Al<sub>2</sub>Cu crystal structure stability |
| title | Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases |
| title_full | Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases |
| title_fullStr | Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases |
| title_full_unstemmed | Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases |
| title_short | Crystal Structures of Al<sub>2</sub>Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases |
| title_sort | crystal structures of al sub 2 sub cu revisited understanding existing phases and exploring other potential phases |
| topic | high-pressure sintering Al<sub>2</sub>Cu crystal structure stability |
| url | https://www.mdpi.com/2075-4701/9/10/1037 |
| work_keys_str_mv | AT saiwang crystalstructuresofalsub2subcurevisitedunderstandingexistingphasesandexploringotherpotentialphases AT changzengfan crystalstructuresofalsub2subcurevisitedunderstandingexistingphasesandexploringotherpotentialphases |