Publications by authors named "Xuyan Cao"
Article Synopsis
- Understanding atomic positions is key for linking structure to the properties of materials, especially for compounds with light elements like boron and transition metals.
- The study utilized single crystal X-ray diffraction to examine the atomic arrangements in CoMoB and FeMoB, discovering B-B bond lengths that varied from previously reported figures.
- Findings included the dual occupation of Co and Fe in the crystal lattice and demonstrated that CoMoB exhibits superior thermal stability compared to FeMoB, confirmed by various analytical techniques.
Elemental copper and potassium are immiscible under ambient conditions. It is known that pressure is a useful tool to promote the reaction between two different elements by modifying their electronic structure significantly. Here, we predict the formation of four K-Cu compounds (KCu, KCu, KCu, and KCu) under moderate pressure through unbiased structure search and first-principles calculations.
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