Systematic investigations of anthocyanin–metal interactions by Raman spectroscopy

The FT‐Raman spectra of the chloride salts of pelargonidin‐3‐glucoside, cyanidin‐3‐glucoside and delphinidin‐3‐glucoside, their structures at pH 5.0 and their interaction with aluminium and ferric ions are presented for the first time and discussed with regard to their spectroscopic response. Two marker bands at approximately 1510 and 1330/1350 cm⁻¹ and one band at approximately 1330/1350 cm⁻¹ were identified being characteristic for the formation of ferric and aluminium chelates, respectively, of cyanidin‐3‐glucoside and delphinidin‐3‐glucoside. In contrast, pelargonidin‐3‐glucoside, exhibiting one single hydroxyl group in the B‐ring, did not form metal chelates, which could be clearly demonstrated by missing marker bands. The formation of anthocyanin–metal chelates was also verified in model systems containing commercial sugar beet pectin and a pectic polysaccharide fraction isolated thereof, respectively. In addition, the absence of anthocyanin–metal chelates in systems prepared with citrate buffer was confirmed, and the effects of low and high methoxylated citrus pectins on chelate formation were studied. Copyright © 2012 John Wiley & Sons, Ltd.     

Mössbauer effect study of fine atomic structure of Fe50Al40Ni10 powders

In the present paper, we discuss the local atomic environment of Fe atoms in the mechanically alloyed Fe₅₀Al₄₀Ni₁₀ powders on the basis of hyperfine data estimated from ⁵⁷Fe Mössbauer spectra. B_hf decreases with increasing milling time due to the diffusion of Al and/or Ni into Fe grains. Nickel atoms did not diffuse inside the first coordination sphere of Fe and if the diffusion takes place the number is not more than one atom. Analyses of P(B_hf), indicate that the high hyperfine field values ranging from 30 to 33 T have to be partially attributed to Fe crystalline nanograins and the presence of the defects in them, the hyperfine field values ranging from 15 to 30 T can be associated to the nanocrystalline bcc Fe(Al, Ni) solid solution while the low hyperfine field values (<15 T) result from Fe atoms located in the disordered grain boundaries.     

Electronic structure and half-metallicity in Heusler alloys Fe2YB (Y=Ti, V, Mn, Cr)

The electronic structure and magnetic properties of B-based Heusler alloys Fe₂YB (Y=Ti, V, Cr and Mn) have been studied theoretically. These alloys are all ferrimagnets except for Fe₂VB. The latter has 24 valence electrons and is a paramagnetic semimetal. Fe₂CrB is predicted to be half-metals at equilibrium lattice constant. The spin polarization of Fe₂MnB is also quite high. The calculated total moments are 1.00 μ_B for Fe₂CrB and 2.04 μ_B for Fe₂MnB. In Fe₂CrB and Fe₂MnB, the total moments are mainly determined by the partial moment of Cr or Mn. The Fe moment is relatively small and antiparallel to that of Cr or Mn. Under uniform lattice distortion, the half-metallicity of Fe₂CrB is more stable than Fe₂MnB, which is related to the detailed DOS structure of them near E_F.     

Spin-polarized structural, electronic and magnetic properties of intermetallic Dy2Ni2Pb from computational study

We report a first-principles study of structural, electronic and magnetic properties of ternary plumbides (rare earth-transition metal-Plumb) Dy₂Ni₂Pb crystallizes with the orthorhombic structure of the Mn₂AlB₂ type (space group Cmmm), were studied by means of the full-relativistic version of the full-potential augmented plane wave plus local orbital method within the frame work of spin-polarized density functional theory (SP-DFT). The electronic exchange-correlation energy is described by generalized gradient approximation (GGA). We have calculated the lattice parameters, bulk modulii and the first pressure derivatives of the bulk modulii, total densities of states and magnetic properties. The calculated total magnetic moment is found to be equal to 9.52 μB.     

Characterization of quenched-in vacancies in Fe–Al alloys

Physical and mechanical properties of Fe–Al alloys are strongly influenced by atomic ordering and point defects. In the present work positron lifetime (LT) measurements combined with slow positron implantation spectroscopy (SPIS) were employed for an investigation of quenched-in vacancies in Fe–Al alloys with the Al content ranging from 18 to 49 at.%. The interpretation of positron annihilation data was performed using ab-initio   theoretical calculations of positron parameters. Quenched-in defects were identified as Fe-vacancies. It was found that the lifetime of positrons trapped at quenched-in defects increases with increasing Al content due to an increasing number of Al atoms surrounding the Fe vacancies. The concentration of quenched-in vacancies strongly increases with increasing Al content from ≈10⁻⁵$\approx {10}^{-5}$ in Fe₈₂Al₁₈${\mathrm{Fe}}_{82}{\mathrm{Al}}_{18}$ (i.e. the alloy with the lowest Al content studied) up to ≈10⁻¹$\approx {10}^{-1}$ in Fe₅₁Al₄₉${\mathrm{Fe}}_{51}{\mathrm{Al}}_{49}$ (i.e. the alloy with the highest Al content studied in this work).     

Atomic fraction around defects associated with nanoparticles in AlCuMg alloys

A positron annihilation spectroscopy analysis method to obtain a quantitative determination of the chemical composition around defects inside nanoparticles is presented here. This methodology is applied to AlCuMg alloys to study the rapid hardening phenomena associated with solute-vacancy aggregation. Coincidence Doppler Broadening (CDB) and lifetime spectroscopy measurements of reference samples of pure elements with and without defects were analyzed to give quantitative information of the average chemical environment around vacancies, i.e. the atomic fraction of the first neighbors of these defects, in the alloys studied. The accuracy and reproducibility of the methodology is confirmed not only by good fits to the experimental data but, in most cases, by the consistency between the mean lifetime values predicted, using the CDB estimation, and the mean lifetime values independently measured. Discrepancies in the methodology are expected when there is poor CDB contrast between elements, i.e. having similar electronic structure (for example, Al and Mg). The criterion for establishing the statistical accuracy of the separation of elements in these special cases is discussed. The methodology can be applied not only to study homogeneous materials as metallic alloys, but also to study the depth profile in thin films.     

内应力对Mn2NiGa铁磁形状记忆合金的结构、相变和磁性能的影响

通过施加压应力的方法,在铁磁形状记忆合金Mn₂NiGa中引入残留内应力,研究了内应力对 Mn₂NiGa材料的结构、相变和磁性能的影响.研究发现,加压过程使材料发生了塑性形变,在材料内部引入了大量的位错缺陷.卸载后保留的位错缺陷在材料中造成了残留的内应力,导致了马氏体相变温度大幅度提高, 使原本室温下的母相转变成了马氏体相.测量到导致样品转变成马氏体的阈值压应力为1.0 GPa.加压形成的马氏体中的残留内应力将矫顽力从低于50 Oe提高到350 Oe.残留内应力在730 K的热处理中由于位错缺陷的消失而得以消除,样品实现了马氏体逆相变.如此高的逆相变温度使得 Mn₂NiGa马氏体的居里温度测量成为可能,获得了530K的数值.     

液态Ga-In合金中的团簇分离现象

与以往试验及模拟计算方法不同,文章利用从头计算分子动力学研究了液态Ga, In及Ga-In合金的偏结构. 发现合金偏双体相关函数gGaGa(r), gInIn(r)的第一峰的位置分别与液态纯Ga和纯In的第一峰 位置接近, gGaIn(r)第一峰位置大于纯Ga和纯In第一峰位置的平均值,说明液态Ga-In合金中异类原子 呈现排斥倾向, Ga-Ga, In-In团簇更容易出现.在纯Ga, 纯In中占据最高含量的1311键对在液态合金中占主导 地位,说明Ga-Ga, In-In团簇共存于液态Ga-In合金中. Voronoi多面体分析发现,随着In含量的增加, 在Ga_100-xIn_x(30 ≤x≤qslant 50 at.% ) 区域内, Ga原子周围主配位数出现突变,由12降为10,证明Ga-Ga和In-In团簇倾向于分离.该研究结果不同于 通常的微观不均匀模型,揭示了液态Ga-In合金中团簇分离的机制.     

铁基Heusler合金Fe2Co1-xCrxSi的结构、磁性和输运性质的研究

基于多种实验手段和能带计算的方法, 对四元合金Fe₂Co_1-xCr_xSi的晶体结构、 磁性、输运性质及能带结构进行了研究. 研究发现, 随着Cr的增加, 合金Fe₂Co_1-xCr_xSi保持了高度有序结构, 逐渐从Hg₂CuTi结构的Fe₂CoSi 过渡到L2₁结构的Fe₂CrSi; 由于次晶格网络的破坏, 居里温度逐渐下降; 系列合金的分子磁矩呈现线性下降, 符合半金属特性; 剩余电阻比率与原子占位有序程度密切相关, 呈现两端大、 中间小的特点. 在Cr替代Co的过程中, 材料半金属能隙逐渐打开, 表现半金属特征. 同时费米能级从Fe₂CoSi半金属能隙的价带顶上移至Fe₂CrSi能隙的导带底. 最大的能隙宽度出现在x= 0.75处, 这表明四元合金有可能成为具有更高自旋极化率和更强抗干扰能力的自旋电子学材料.     

Cu对Ni50Mn36In14相变和磁性的影响

文章研究了Cu替代部分Ni对铁磁性形状记忆合金Ni₅₀Mn₃₆In₁₄相变和磁性的影响规律. 研究表明,在Ni_50-xCu_xMn₃₆In₁₄中,随着Cu含量的增加,相变温度逐渐降低. Cu含量低于5%时,奥氏体的磁性强于马氏体的磁性, 母相和马氏体相的饱和磁化强度的差值ΔM随着Cu含量的增加而增大. 当Cu含量x=4.5时, ΔM迅速增加到80 emu/g, 并在该材料中观察到了磁场驱动的马氏体到奥氏体的转变,显示了该材料作为磁驱动磁电阻材料的潜在应用前景.当Cu含量高于5%时,奥氏体保持铁磁状态, 马氏体相由反铁磁状态变为铁磁状态,马氏体的磁性强于奥氏体的磁性, ΔM大大削弱,磁场驱动性质消失.