受 γ-CuMoO4 启发的新型多形体 γ-CuWO4：实验鉴定与理论验证
New polymorph γ-CuWO4 inspired by γ-CuMoO4: experimental identification and theoretical verification
AI总结：
该研究通过两种非平衡技术制备三元 CuWO4，结合实验表征与从头算计算发现并验证了类似 γ-CuMoO4 的亚稳新相 γ-CuWO4。
摘要：
在我们致力于开发氢气传感器的背景下，采用两种不同的非平衡技术制备了两个具有相同晶体结构的三元 CuWO4 样品。我们表明，该材料的结构与已知的稳定相显著不同，并鉴定出它与此前报道的 γ-CuMoO4 的结构非常相似。我们利用从头算计算确认，新鉴定出的相 γ-CuWO4 代表一个局部能量极小值。我们给出了非常接近的计算与实测晶格常数以及 X 射线衍射图。我们论证认为，亚稳 γ-CuWO4 相的低温形成得益于更有利的动力学条件和/或我们样品的富铜组成，并表明其在退火至 600 °C 后会转变为稳定相。
英文摘要：
In the context of our efforts to develop hydrogen gas sensors, two samples of ternary CuWO4 with the same crystalline structure have been prepared by two different non-equilibrium techniques. We show that the materials' structure is significantly different from the known stable one, and we identify that it is very similar to that of previously reported γ-CuMoO4. We use ab initio calculations to confirm that the newly identified phase, γ-CuWO4, represents a local energy minimum. We present very similar calculated and measured lattice constants and X-ray diffractograms. We make a case that the low-temperature formation of the metastable γ-CuWO4 phase is facilitated by easier kinetics and/or by Cu-rich composition of our samples, and we show that it converts to the stable phase after annealing to 600 °C.
机构、总结、中文摘要均由AI分析而来，可能存在错误，请以论文正文为准。
