Was Pauling Mistaken about Metals?

Pauling described metallic bonds using resonance. The maximum probability domains in the Kronig–Penney model can show a picture of it. When the walls are opaque (and the band gap is large) the maximum probability domain for an electron pair essentially corresponds to the region between the walls: the electron pairs are localized within two consecutive walls. However, when the walls become transparent (and the band gaps closes), the maximum probability domain can be moved through the system without a significant loss in probability.     

Hydrogen-induced dynamic slowdown of metallic glass-forming liquids

Dynamics of hydrogen doped Cu_(50) Zr_(50) glass-forming liquids are investigated by using the newly developed modified embedded atomic method(MEAM) potential based on molecular dynamics simulations. We find that the doping of hydrogen atoms slows down the relaxation dynamics, reduces the fragility of supercooled melts, and promotes the occurrence of glass transitions. The dynamic slowdown is suggested to be closely related to the effect of hydrogen atoms on locally ordered structure of melts. With increasing concentration of hydrogen, the five-fold symmetry associated with Cu-and Zr-centered polyhedrons is lowered, on the other hand, the local order featuring metal hydrides is enhanced. The latter dominates the dynamic behaviors of glass-forming liquids, especially for Zr atoms, and results in the dynamic slowdown.     

基于Li-N2电池体系的“连续式”氮气还原合成氨

电化学合成氨近年来受到较多关注, 直接的电化学固氮法(NRR)存在产氨来源不明的问题, 而间接的锂式合成氨(LiNR)被认为是一种可行的固氮方案. LiNR的研究多为电沉积锂, 本工作以Li-N₂电池体系为基础, 利用电池的放电反应固定N₂, 质子源H₂O同时参与反应, 理论上提高了Li-N₂电池的放电电压. 结合充电反应锂盐分解, 构成了清晰的锂循环方案. 研究发现, 当N₂和H₂O共同通入电池, 可以实现连续式的NH₃生产, 且放电电位与理论值接近. 充放电循环显示, 每个循环均可以产生NH₃, 产氨量随循环次数而增加. 该方案可循环利用锂, 对于开发新型的固氮方式有较大的研究与利用价值.     

Facile Surfactant-, Reductant-, and Ag Salt-free Growth of Ag Nanoparticles with Controllable Size from 35 to 660 nm on Bulk Ag Materials

Morphologically and dimensionally controlled growth of Ag nanocrystals has long been plagued by surfactants or capping agents that complicate downstream applications, unstable Ag salts that impaired the reproducibility, and multistep seed injection that is troublesome and time-consuming. Here, we report a one-pot electro-chemical method to fast (∼2 min) produce Ag nanoparticles from commercial bulk Ag materials in a nitric acid solution, eliminating any need for surfactants or capping agents. Their size can be easily manipulated in an unprecedentedly wide range from 35 to 660 nm. Furthermore, the Ag nanoparticles are directly grown on the Ag substrate, highly desirable for promising applications such as catalysis and plasmonics. The mechanistic studies reveal that the concentration of Ag⁺ in the diffusion layer nearby the surface, controlled by the magnitude and duration of voltage, is critical in governing the nanoparticle formation (<1.3 mM) and its dimensional adjustability.     

On the Nano/Micro-Mechanics of Metallic Glass

Metallic glass (MG) is amorphous and has some outstanding properties such as ultrahigh strength, superior elasticity, and excellent thermo-plasticity. However, as MG is relatively new to the metal family, the relationship between its physical properties and amorphous structure is still unclear. This article aims to provide an insightful discussion through a comprehensive review about the investigations in the past few decades on the scientific mechanisms of this class of material. The discussion of the paper will include the following key aspects: (1) the formation mechanism of an amorphous structure through glass transition, (2) the structural characterization and models, (3) the micromechanics of plastic event and shear band, and (4) the correlation between the amorphous structure and its mechanical properties.     

Effect of cooling rate in [(Fe0.5Co0.5)0.75B0.2Si0.05]100-xNbx alloy system on magnetic properties

The effect of cooling rate on the thermal stability and soft magnetic properties of [(Fe_0.5Co_0.5)_0.75B_0.2Si_0.05]_100-xNb_x (x = 5, 6, 7, 8 at. %) system was investigated. The alloys were produced into the form of ribbon and cylindrical rod by melt-spinning and injection casting, respectively. Their structure, thermal, mechanical and soft magnetic properties were investigated by x-ray diffraction, differential scanning calorimetry, universal testing machine and vibrating sample magnetometer, respectively. All of the alloys were identified as fully amorphous by X-ray diffraction. It turned out that the rod samples had exceptionally high saturation fields reaching 3.0 kOe, which is key properties for sensor application. Also, among these Fe,Co-based samples, the Fe_35.25 Co_35.25 B_18.8 Si_4.70 Nb₆ ribbon exhibits the highest saturation magnetization with 142.1 emu/g.     

Fabrication of Cu2ZnSn(SxSe1−x)4 thin film solar cell by single step sulfo-selenization of stacked metallic precursors

We have synthesized an efficient Cu₂ZnSn(S_xSe_1−x)₄ (CZTSSe) absorbers by using single-step rapid thermal sulfo-selenization process of sputtered stack metallic precursor (Zn/Sn/Cu) films. The structural and morphological studies confirm that the suitability of the rapid thermal sulfo-selenization process for the synthesis of a CZTSSe absorber without any secondary phases with large grains. The annealing atmosphere with a mixed-chalcogen source enhances the grain growth of the CZTSSe absorber as compared with pure Cu₂ZnSnS₄ (CZTS) and Cu₂ZnSnSe₄ (CZTSe) absorbers. The CZTSSe thin film solar cell shows the best conversion efficiency of ∼7%.     

Effects of Edge Oxidation on the Stability and Half‐Metallicity of Graphene Quantum Dots

A comprehensive first‐principles theoretical study of the electronic properties and half‐metallic nature of zigzag edge‐oxidized graphene quantum dots (GQDs) is carried out by using density functional theory (DFT) with the screened exchange hybrid functional of Heyd, Scuseria and Ernzerhof (HSE06). The oxidation schemes include ‐OH, ‐COOH and ‐COO groups. We identify oxidized GQDs whose opposite spins are localized at the two zigzag edges in an antiferromagnetic‐type configuration, showing a spin‐polarized ground state. Oxidized GQDs are more stable than the corresponding fully hydrogenated GQDs. The partially hydroxylated and carboxylated GQDs with the same size exhibit half‐metallic state under almost the same electric‐field intensity whereas fully oxidized GQDs behave as spin‐selective semiconductors. The electric‐field intensity inducing the half metal increases with the length of the partially oxidized GQDs, ranging from M=4 to 7.     

卵形钢弹对铝合金靶板侵彻问题的数值模拟

 基于球形空穴膨胀理论（SCE）,采用ABAQUS有限元商业软件并结合其子程序的二次开发功能对钢弹侵彻金属靶进行3D有限元数值模拟。根据空穴膨胀理论,靶体对侵彻弹体的影响可以用一个作用在弹体表面的力函数代替,这样在进行数值模拟时就无须划分靶体网格,也避免了复杂的接触问题,从而使模拟大大简化。模拟所用卵形弹为VAR 4340钢弹,靶体为6061-T6511铝合金。模拟过程中考虑到弹体的可变形性和入射时的微小偏航角等实际情况,并且考虑到了弹身在运动过程中和靶体的接触分离效应。所得模拟结果与文献中的实验结果进行了比较,发现模拟结果与实验结果吻合得很好,并得到了一些有意义的推论。     

通过表面机械加工调控Zr52.5Cu17.9Ni14.6Al10Ti5非晶合金的结构和韧性

作为一种新型结构材料, 非晶态合金的韧性需要进一步提高. 提高非晶态合金韧性的方法有引入枝晶相、调整其成分改变其泊松比影响其剪切带衍生、裂纹扩展等.本文通过表面机械加工的方法来调控非晶态合金的微观结构及韧性. 我们采用真空电弧熔炼、亚稳态薄板离心浇铸系统制备了Zr_52.5Cu_17.9Ni_14.6Al₁₀Ti₅ (原子百分比) (Vit105)非晶合金板,并用表面机械研磨处理方法(surface mechanical attrition treatment, SMAT), 在Vit105板上形成纳米尺度局域类晶体序结构. 基于差示扫描量热分析、纳米压痕实验, 我们发现SMAT处理后的Vit105合金板表面附近弛豫焓更低, 微观结构更加均匀、稳定. 通过显微维氏硬度计测试, 发现SMAT处理后样品的表面附近硬度增大,硬度值分布也更均匀. 通过三点弯断裂实验, 可得到SMAT处理后合金板缺口韧度值从70.7 ± 4.7 MPa·m1/2提高到112.8 ± 3.7 MPa·m1/2. SMAT处理后合金板断裂后, 缺口前端剪切带密度比未处理的更大. Vit105合金板韧性的提高源于SMAT处理对剪切带萌生的促进作用. 该研究表明,表面机械加工可以在非晶态合金中形成局域类晶体有序结构, 影响其结构均匀性, 增大其硬度, 促进剪切带萌生, 提高其韧性. 表面机械加工作为一种新型的改变材料性能的手段, 具有广阔的应用前景.