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Ductile Al7MgH2 superconductors with Tc up to 64 K at ambient pressure

超导电性 材料科学 凝聚态物理 声子 延展性(地球科学) 环境压力 费米能级 联轴节(管道) 转变温度 合金 态密度 高温超导 液氮 软模式 软化 谱线 电子结构 晶体缺陷
作者
Chong Tian,Juan Du,Hongxia Zhong,Yaohui Zhu,Xinqiang Wang,Junjie Shi
出处
期刊:Physical review [American Physical Society]
卷期号:112 (13) 被引量:1
标识
DOI:10.1103/d3b9-8nz2
摘要

Ductile high-temperature superconductors are essential for engineering applications such as superconducting tapes and wires. However, materials that simultaneously exhibit mechanical ductility and a superconducting transition temperature (${T}_{c}$) above liquid nitrogen temperature remain scarce. In this study, we start with the experimentally reported ${\mathrm{Al}}_{7}\mathrm{Mg}$ alloy and investigate the structures, electron-phonon coupling (EPC), and superconducting properties of various ${\mathrm{Al}}_{7}{\mathrm{MgH}}_{2}$ configurations through first-principles calculations combined with statistical methods. Statistical analysis reveals that the percentage contribution of H density of states at the Fermi level (${E}_{F}$) and the H local space are two factors determining superconductivity. While the hydrogen occupation site has a negligible effect on the electronic structure, it significantly alters the phonon spectra. Specifically, the intrinsic vibrational modes of H are primarily associated with phonon frequencies, whereas the local chemical environment of H strongly influences EPC through phonon spectra softening or hardening, as demonstrated through our analysis of H phonon splitting and vibrational mode visualization. The predicted ${\mathrm{Al}}_{7}{\mathrm{MgH}}_{2}$ crystal can sustain superconductivity up to 64 K at ambient pressure while exhibiting excellent ductility comparable to that of Al and AlMg alloys. Our results show that AlMg-based hydrides may bridge the gap in the absence of ductile superconductors near the liquid-nitrogen temperature and offer a different perspective on how interstitial hydrogen configurations affect conventional $s$-wave superconductivity.
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