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| 1 | Pressure-induced evolution of stoichiometries and electronic structures of host-guest Na-B compounds显示文摘Superionic and electride behaviors in materials,which induce a variety of exotic physical properties of ions and electrons,are of great importance both in fundamental research and for practical applications.However,their coexistence in hot alkali-metal borides has not been observed.In this work,we apply first-principles structure search calculations to identify eight Na-B compounds with host-guest structures,which exhibit a wide range of building blocks and interesting properties linked to the Na/B composition.Among the known borides,Na-rich Na9B stands out as the composition with the highest alkali-metal content,featuring vertex-and face-sharing BNa16 polyhedra.Notably,it exhibits electride characteristics and transforms into a superionic electride at 200 GPa and 2000 K,displaying unusual Na atomic diffusion behavior attributed to the modulation of the interstitial anion electrons.It demonstrates semiconductor behavior in the solid state,and metallic properties associated with Na 3p/3s states in the superionic and liquid regions.On the other hand,B-rich NaB7,consisting of a unique covalent B framework,is predicted to exhibit low-frequency phonon-mediated superconductivity with a T_(c) of 16.8 K at 55 GPa.Our work advances the understanding of the structures and properties of alkali-metal borides. | Zixuan Guo Xing Li Aitor Bergara Shicong Ding Xiaohua Zhang Guochun Yang | 2023 | Matter and Radiation at Extremes2023，8，6： | 0 |
| 2 | 高压下新型超硬富硼氮化物显示文摘富硼化合物通常为潜在的超硬材料,尽管之前的研究提出了不同晶型的BN超硬材料,但尚未发现超硬的富硼氮化物.本文采用基于粒子群优化算法的结构预测方法,结合第一性原理计算,对富硼氮化物在压力下的稳定成分及结构进行系统研究.结果表明,在B4N、B6N和B8N中,硼原子都能够形成B12二十面体.在0–20 GPa压力范围内,B6N是热力学稳定的,而B4N和B8N是亚稳的.电子性质计算表明,预测的Cmca B6N和Immm B6N为半导体,其他均为金属.声子和弹性常数计算表明,所有预测结构都具有动力学稳定性和机械稳定性.值得关注的是,B4N和B6N的维氏硬度分别为45和42 GPa,表明其为潜在的超硬材料.此研究丰富了B-N体系相图,并为实验上探索超硬材料提供了丰富的理论指导. | 王林妍 孙荣鑫 刘雯慧 袁智康 Aitor Bergara 梁笑微 陈帅 周向锋 徐波 何巨龙 于栋利 高国英 田永君 | 2020 | Science China Materials2020，63，11： | 0 |
| 3 | Design of high-temperature superconductors at moderate pressures by alloying AlH3 or GaH3显示文摘Since the discovery of hydride superconductors,a significant challenge has been to reduce the pressure required for their stabilization.In this context,we propose that alloying could be an effective strategy to achieve this.We focus on a series of alloyed hydrides with the AMH_(6)composition,which can be made via alloying A15 AH_(3)(A=Al or Ga)with M(M=a group IIIB or IVB metal),and study their behavior under pressure.Seven of them are predicted to maintain the A15-type structure,similar to AH_(3)under pressure,providing a platform for studying the effects of alloying on the stability and superconductivity of AH_(3).Among these,the A15-type phases of AlZrH_(6)and AlHfH_(6)are found to be thermodynamically stable in the pressure ranges of 40–150 and 30–181 GPa,respectively.Furthermore,they remain dynamically stable at even lower pressures,as low as 13 GPa for AlZrH_(6)and 6 GPa for AlHfH_(6).These pressures are significantly lower than that required for stabilizing A15 AlH3.Additionally,the introduction of Zr or Hf increases the electronic density of states at the Fermi level compared with AlH3.This enhancement leads to higher critical temperatures(Tc)of 75 and 76 K for AlZrH_(6)and AlHfH_(6)at 20 and 10 GPa,respectively.In the case of GaMH_(6)alloys,where M represents Sc,Ti,Zr,or Hf,these metals reinforce the stability of the A15-type structure and reduce the lowest thermodynamically stable pressure for GaH_(3) from 160 GPa to 116,95,80,and 85 GPa,respectively.Particularly noteworthy are the A15-type GaMH_(6)alloys,which remain dynamically stable at low pressures of 97,28,5,and 6 GPa,simultaneously exhibiting high Tc of 88,39,70,and 49 K at 100,35,10,and 10 GPa,respectively.Overall,these findings enrich the family of A15-type superconductors and provide insights for the future exploration of high-temperature hydride superconductors that can be stabilized at lower pressures. | Xiaowei Liang Xudong Wei Eva Zurek Aitor Bergara Peifang Li Guoying Gao Yongjun Tian | 2024 | Matter and Radiation at Extremes2024，9，1： | 0 |
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