Uncovering a new quasi-2D CuO2 plane between the YBa2Cu3O7 and CeO2 buffer layer of coated conductors
Uncovering a new quasi-2D CuO2 plane between the YBa2Cu3O7 and CeO2 buffer layer of coated conductors
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DOI：
10.1016/j.apsusc.2017.07.264
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发表时间：
2018
影响因子：
6.7
通讯作者：
Zhi-Xin Li;Jinjin Cao;X. Gou;Tian-Ge Wang;Feng Xue
中科院分区：
文献类型：
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作者：
Zhi-Xin Li;Jinjin Cao;X. Gou;Tian-Ge Wang;Feng Xue
本文报道了在超导体YBa2Cu3O7（YBCO）和ceo2缓冲层（主要用于涂层导体的制造）之间，通过分子动力学（MD）和第一线原理计算的原子计算机模拟发现了准二维CuO2plane。对于具有多层结构的YBCO涂层导体，沉积在衬底上的缓冲层主要用于将强双轴织构从衬底转移到YBCO层。为了深入了解织构转移的调谐机制，首先需要探索YBa2Cu3O7/ ceo2界面间结构的完整原子水平图像。然而，由于实验技术的一些重大挑战，相关的观测数据尚未获得。通过MD模拟，验证了YBa2Cu3O7/ ceo2界面势函数的准确性，构建了54种可能的界面原子叠加模型，并根据界面粘附能和相干表征确定了最合适、最稳定的界面结构。为了进一步验证所识别结构的稳定性，我们进行了第一性原理计算以获得粘附能，并发展了界面结构的一般知识。最后，确定了新构建的准二维CuO2plane与块体YBCO内部的CuO2plane结构相似形成的相干界面。
We report a discovery of the quasi-two-dimensional (quasi-2D) CuO2plane between the superconductor YBa2Cu3O7(YBCO) and CeO2buffer layer (mostly used in the fabrication) of coated conductors through the atomistic computer simulations with the molecular dynamics (MD) and first-principle calculations. For an YBCO coated conductor with multilayer structures, the buffer layers deposited onto a substrate are mainly considered to transfer a strong biaxial texture from the substrate to the YBCO layer. To deeply understand the tuning mechanism of the texture transfer, exploring the complete atomic-level picture of the structure between the YBa2Cu3O7/CeO2interfaces is firstly required. However, the related observation data have not been available due to some big challenges of experimental techniques. With the MD simulations, having tested the accuracy of the potential functions for the YBa2Cu3O7/CeO2interface, we constructed a total of 54 possible atom stacking models of the interface and identified its most appropriate and stable structure according to the criterion of the interface adhesion energy and the coherent characterization. To further verify the stability of the identified structure, we performed the first-principle calculations to obtain the adhesion energy and developed the general knowledge of the interface structure. Finally, a coherent interface formed with a new built quasi-2D CuO2plane that is structurally similar to the CuO2plane inside bulk YBCO was determined.