| Summary: | 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.
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