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Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases

State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
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Metals 2019, 9(10), 1037; https://doi.org/10.3390/met9101037
Received: 5 August 2019 / Revised: 13 September 2019 / Accepted: 14 September 2019 / Published: 24 September 2019
When processing single crystal X-ray diffraction datasets for twins of Al2Cu sample synthesized by the high-pressure sintering (HPS) method, we have clarified why the crystal structure of Al2Cu was incorrectly solved about a century ago. The structural relationships between all existing Al2Cu phases, including the Owen-, θ-, θ’-, and Ω-Al2Cu phases, were investigated and established based on a proposed pseudo Al2Cu 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 Al2Cu phases. The mechanical, thermal, and dynamical stability of two such novel phases and their electronic properties were investigated by first-principles calculations. View Full-Text
Keywords: high-pressure sintering; Al2Cu; crystal structure; stability high-pressure sintering; Al2Cu; crystal structure; stability
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Wang, S.; Fan, C. Crystal Structures of Al2Cu Revisited: Understanding Existing Phases and Exploring Other Potential Phases. Metals 2019, 9, 1037.

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