Microstructure and mechanical properties of Zr-Cu-Al bulk metallic glasses

Zr49Cu46Al5 and Zr48.5Cu46.5Al5 bulk metallic glasses(BMGs) with diameter of 5 mm were prepared through water-cooled copper mold casting. The phase structures of the two alloys were identified by X-ray diffractometry(XRD). The thermal stability was examined by differential scanning calorimetry(DSC). Zr49Cu46Al5 alloy shows a glass transition temperature, T, of about 689 K, an crystallization temperature, T-x, of about 736 K. The Zr48.5Cu46.5Al5 alloy shows no obvious exothermic peak. The microstructure of the as-cast alloys was analyzed by transmission electron microscopy(TEM). The aggregations of CuZr and CuZr2 nanocrystals with grain size of about 20 nm are observed in Zr49Cu46Al5 nanocrystalline composite, while the Zr48.5Cu46.5Al5 alloy containing many CuZr martensite plates is crystallized seriously. Mechanical properties of bulk Zr49Cu46Al5 nanocrystalline composite and Zr48.5Cu46.5Al5 alloy measured by compression tests at room temperature show that the work hardening ability of Zr48.5Cu46.5Al5 alloy is larger than that of Zr48.5Cu46.5Al5 alloy.

Adsorption of His-tagged peptide to Ni, Cu and Au (100) surfaces: Molecular dynamics simulation

Molecular dynamics (MD) simulations are performed to study the interaction of His-tagged peptide with three different metal surfaces in explicit water. The equilibrium properties are analyzed by using pair correlation functions (PCF) to give an insight into the behavior of the peptide adsorption to metal surfaces in water solvent. The intermolecular interactions between peptide residues and the metal surfaces are evaluated. By pulling the peptide away from the peptide in the presence of solvent water, peeling forces are obtained and reveal the binding strength of peptide adsorption on nickel, copper and gold. From the analysis of the dynamics properties of the peptide interaction with the metal surfaces, it is shown that the affinity of peptide to Ni surface is the strongest, while on Cu and An the affinity is a little weaker. In MD simulations including metals, the His-tagged region interacts with the substrate to an extent greater than the other regions. The work presented here reveals various interactions between His-tagged peptide and Ni/Cu/Au surfaces. The interesting affinities and dynamical properties of the peptide are also derived. The results give predictions for the structure of His-tagged peptide adsorbing on three different metal surfaces and show the different affinities between them, which assist the understanding of how peptides behave on metal surfaces and of how designers select amino sequences in molecule devices design. (c) 2007 Elsevier Ltd. All rights reserved.

非晶Cu形成过程及其力学性能的微观机理研究

用分子动力学方法模拟了非晶Cu的形成过程,研究了非晶Cu力学性能的微观机理.用径向分布函数(RDF)和键对分析方法(PA),分析了快速冷却过程中系统内部结构的变化.非晶Cu径向分布函数第2个峰有明显的劈裂,键对分析表明,在快速降温过程中2331,2211和2101键对的增多是径向分布函数第2峰劈裂的原因.对非晶Cu进行拉伸、剪切加载模拟,结果表明,非晶Cu应力达到最大值之后,没有应力值的突降,宏观上出现类似塑性变形的行为.但是,非晶金属变形的微观机理不同于晶体.本文引入微观数密度统计分析,发现加载过程中微观密度呈现非均匀演化,这为理解宏观类似塑性行为的微观机理提供了线索和可能的分析方法.

DNA Damage and Transcriptional Changes in the Gills of Mytilus galloprovincialis Exposed to Nanomolar Doses of Combined Metal Salts (Cd, Cu, Hg)

[ENG]Aiming at an integrated and mechanistic view of the early biological effects of selected metals in the marine sentinel organism Mytilus galloprovincialis, we exposed mussels for 48 hours to 50, 100 and 200 nM solutions of equimolar Cd, Cu and Hg salts and measured cytological and molecular biomarkers in parallel. Focusing on the mussel gills, first target of toxic water contaminants and actively proliferating tissue, we detected significant dose-related increases of cells with micronuclei and other nuclear abnormalities in the treated mussels, with differences in the bioconcentration of the three metals determined in the mussel flesh by atomic absorption spectrometry. Gene expression profiles, determined in the same individual gills in parallel, revealed some transcriptional changes at the 50 nM dose, and substantial increases of differentially expressed genes at the 100 and 200 nM doses, with roughly similar amounts of up- and down-regulated genes. The functional annotation of gill transcripts with consistent expression trends and significantly altered at least in one dose point disclosed the complexity of the induced cell response. The most evident transcriptional changes concerned protein synthesis and turnover, ion homeostasis, cell cycle regulation and apoptosis, and intracellular trafficking (transcript sequences denoting heat shock proteins, metal binding thioneins, sequestosome 1 and proteasome subunits, and GADD45 exemplify up-regulated genes while transcript sequences denoting actin, tubulins and the apoptosis inhibitor 1 exemplify down-regulated genes). Overall, nanomolar doses of co-occurring free metal ions have induced significant structural and functional changes in the mussel gills: the intensity of response to the stimulus measured in laboratory supports the additional validation of molecular markers of metal exposure to be used in Mussel Watch programs

EDTA溶胶凝胶法制备La_2Ni_(1-x)M_xO_4(M=Cu,Fe)稀土复合氧化物

本文以EDTA溶胶凝胶法合成K2NiF4型稀土复合氧化物La2Ni1-xMxO4(M=Cu,Fe),并对反应生成粉体分别进行SEM表征与XRD测试。结果表明,选取合适的制备工艺,可以形成La2Ni1-xMxO4(M=Cu,Fe)稀土复合氧化物材料;随着掺杂离子半径增大,生成材料晶格常数a增大同时,c减少,粉体颗粒粒径较大,同时少量杂相存在。

Mechanisms underlying two kinds of surface effects on elastic constants

ABSTRACT Recently, people are confused with two opposite variations of elastic modulus with decreasing size of nano scale sample: elastic modulus either decreases or increases with decreas- ing sample size. In this paper, based on intermolecular potentials and a one dimensional model, we provide a unified understanding of the two opposite size effects. Firstly, we analyzed the mi- crostructural variation near the surface of an fcc nanofilm based on the Lennard-Jones potential. It is found that the atomic lattice near the surface becomes looser in comparison with the bulk, indicating that atoms in the bulk are located at the balance of repulsive forces, resulting in the decrease of the elastic moduli with the decreasing thickness of the film accordingly. In addition, the decrease in moduli should be attributed to both the looser surface layer and smaller coor- dination number of surface atoms. Furthermore, it is found that both looser and tighter lattice near the surface can appear for a general pair potential and the governing mechanism should be attributed to the surplus of the nearest force to all other long range interactions in the pair po- tential. Surprisingly, the surplus can be simply expressed by a sum of the long range interactions and the sum being positive or negative determines the looser or tighter lattice near surface re- spectively. To justify this concept, we examined ZnO in terms of Buckingham potential with long range Coulomb interactions. It is found that compared to its bulk lattice, the ZnO lattice near the surface becomes tighter, indicating the atoms in the bulk located at the balance of attractive forces, owing to the long range Coulomb interaction. Correspondingly, the elastic modulus of one- dimensional ZnO chain increases with decreasing size. Finally, a kind of many-body potential for Cu was examined. In this case, the surface layer becomes tighter than the bulk and the modulus increases with deceasing size, owing to the long range repulsive pair interaction, as well as the cohesive many-body interaction caused by the electron redistribution.