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Shaobo Cheng Vidushi Sharma Altug S. Poyraz Lijun Wu Xing Li Amy C. Marschilok Esther S. Takeuchi Kenneth J. Takeuchi Marivi Fernndez-Serra Yimei Zhu 《Chemical science》2020,11(19):4991
Tunneled metal oxides such as α-Mn8O16 (hollandite) have proven to be compelling candidates for charge-storage materials in high-density batteries. In particular, the tunnels can support one-dimensional chains of K+ ions (which act as structure-stabilizing dopants) and H2O molecules, as these chains are favored by strong H-bonds and electrostatic interactions. In this work, we examine the role of water molecules in enhancing the stability of K+-doped α-Mn8O16 (cryptomelane). The combined experimental and theoretical analyses show that for high enough concentrations of water and tunnel-ions, H2O displaces K+ ions from their natural binding sites. This displacement becomes energetically favorable due to the formation of K2+ dimers, thereby modifying the stoichiometric charge of the system. These findings have potentially significant technological implications for the consideration of cryptomelane as a Li+/Na+ battery electrode. Our work establishes the functional role of water in altering the energetics and structural properties of cryptomelane, an observation that has frequently been overlooked in previous studies.Water displaces potassium ions and initiates the formation of a homonuclear dimer ion (K2+) in the tunnels of hollandite. 相似文献
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用分子动力学方法对5%负失配条件下面心立方晶体铝薄膜的原子沉积外延生长进行了三维模拟.铝原子间的相互作用采用嵌入原子法(EAM)多体势计算.模拟结果再现了失配位错的形成现象.分析表明,失配位错在形成之初即呈现为Shockley扩展位错,即由两个伯格斯矢量为〈211〉/6的部分位错和其间的堆垛层错组成,两个部分位错的间距、即层错宽度为1.8 nm,与理论计算结果一致;外延晶体薄膜沉积生长中,位错对会发生滑移,但其间距保持稳定.进一步观察发现,该扩展位错产生于一种类似于“局部熔融-重结晶”的表层局部无序紊乱-
关键词:
失配位错
外延生长
薄膜
分子动力学
铝 相似文献
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In-time motion adjustment in laser cladding manufacturing process for improving dimensional accuracy and surface finish of the formed part 总被引:2,自引:0,他引:2
This paper presents in-time motion adjustment in laser cladding manufacturing process as a means to improve dimensional accuracy and surface finish of the built part. Defects occurring during laser cladding degrade the part quality such as dimensional accuracy and surface finish. In this paper, in-time motion adjustment strategy was presented to remedy and eliminate defects occurring during laser cladding to improve the dimensional accuracy and surface finish. Based on the relationship between the motion of laser head relative to the growing part and other parameters in effects on clad profile, the laser traverse speed, stand-off distance and laser approach orientation to the existing clad layer were adjusted by instructions from a close-loop control system in real time to remedy and eliminate defects. The results of the experiments verified the effects of in-time motion adjustment on dimensional accuracy and surface finish. 相似文献
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脂肪乳剂Intralipid代谢产物的高效液相色谱测定 总被引:2,自引:0,他引:2
本文介绍了利用HPLC色谱柱前衍生化技术简便,正确和灵敏地测定血清中游离脂肪酸的方法。在最佳条件下,一些脂肪酸的最低检知量为0.04μg。方法已用于脂肪乳剂Intralipid在诱发急性坏死性胰腺炎动物体内代谢产物测定。 相似文献
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In this article we use classical formulas involving the K–Bessel function in two variables to express the Poisson kernel on a Riemannian manifold in terms of the heat kernel. We then use the small time asymptotics of the heat kernel on certain Riemannian manifolds to obtain a meromorphic continuation of the associated Poisson kernel to all values of complex time with identifiable singularities. This result reproves in a different setting by different means a well–known theorem due to Duistermaat and Guillemin [DG 75]. Also, we develop analytic expressions for the heat kernel beyond asymptotic expansions. (© 2003 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim) 相似文献