Mechanochemical Reactions in Fe2O3–M (M: Al, Ti)

The production of metal–ceramic nanodispersion by mechanical milling of powders through the displacement reaction Fe₂O₃+M→Fe+M-oxide (with M: Al, Ti) was studied. The reaction progress with milling time was followed by recording the temperature and pressure during the process. The samples were characterized by X-ray diffraction and Mössbauer spectroscopy at the intermediate and final stages. In both cases self-sustained reactions were observed with different activation times. The results confirm that mechanical work at room temperature yields the reduction of hematite by Ti and Al. The final oxides were identified as Ti₂O₃ and Al₂O₃, respectively. The dependence of the intermediate and final stages on the milling conditions and the starting composition will be discussed.     

Holographic cosmology from a system of M2–M5 branes

In this paper, we analyze the holographic cosmology using a M2–M5 brane configuration. In this configuration, a M2-brane will be placed in between a M5-brane and an anti-M5-brane. The M2-brane will act as a channel for energy to flow from an anti-M5-brane to a M5-brane, and this will increase the degrees of freedom on the M5-brane causing inflation. The inflation will end when the M5-brane and anti-M5-brane get separated. However, at a later stage the distance between the M5-brane and the anti-M5-bran can reduce and this will cause the formation of tachyonic states. These tachyonic states will again open a bridge between the M5-branes and the anti-M5-branes, which will cause further acceleration of the universe.     

Probing the structural,electronic and magnetic properties of small Au4M (M = Sc–Zn) clusters

Density-functional method PW91 has been selected to investigate the structural, electronic and magnetic properties of Au₄M (M =Sc–Zn) clusters. Geometry optimisations show that the M atoms in the ground-state Au₄M clusters favour the most highly coordinated position. The ground-state Au₄M clusters possess a solid structure for M = Sc and Ti and a planar structure for M = V–Zn. The characteristic frequency of the doped clusters is much greater than that of pure gold cluster. The relative stability and chemical activity are analysed by means of the averaged binding energy and highest occupied molecular orbital and lowest unoccupied molecular orbital energy gap for the lowest energy Au₄M clusters. It is found that the dopant atoms can enhance the thermal stability of the host cluster except for Zn atom. The Au₄Ti, Au₄Mn and Au₄Zn clusters have relatively higher chemical stability. The vertical detachment energy, electron affinity and photoelectron spectrum are calculated and simulated theoretically for all the ground-state structures. The magnetism calculations reveal that the total magnetic moment of Au₄M cluster is mainly localised on the M atom and vary from 0 to 5 μ_B by substituting an Au atom in Au₅ cluster with different transition-metal atoms.     

Luminescence and energy transfer in La2O3–Nb2O5–B2O3:M3+ (M=Bi,Eu, Dy) glasses

The luminescence and energy transfer processes in La₂O₃–Nb₂O₅–B₂O₃:M³⁺ (M=Bi, Eu, Dy) glasses were investigated using luminescence spectroscopy (excitation and emission, down to 4.2 K) and decay time measurements at room temperature. The observation of niobate luminescence implies a considerable degree of short- and intermediate-range order in these glasses. Energy transfer from the niobate groups to the lanthanide ions was observed for Eu³⁺, but not for Dy³⁺, suggesting that the energy transfer process occurs to the charge-transfer state of the Eu³⁺ ion, rather than to its f-levels. Inter-Eu³⁺ energy transfer was negligible in the concentration range investigated (up to 3 mol%). In contrast, cross-relaxation processes between Dy³⁺ ions were active at concentrations as low as 0.5 mol%. In the Bi³⁺ doped glasses the energy transfer was observed from the Bi³⁺ excited levels to the oxygen deficient niobate groups.     

In memory of A.M. Dykhne (October 27, 1933–January 6, 2005)

Chronicle

In memory of A.M. Dykhne (October 27, 1933–January 6, 2005)     

In memory of L.M. Brekhovskikh (May 6, 1917–January 15, 2005)

Chronicle

In memory of L.M. Brekhovskikh (May 6, 1917–January 15, 2005)     

Rhyolite–dacite–trachyandesite association: a Mössbauer spectroscopy study

Three volcanic dykes, rhyolite, dacite and trachyandesite cutting a radioactive granite, located between Latitudes 22° 47′ 396″–22° 47′ 884″ N and Longitudes 31° 54′ 883″–31° 54′ 894″ E in the south Western Desert of Egypt were sampled and analyzed by X-ray diffraction, ⁵⁷Fe Mössbauer spectroscopy and chemical method. They are consisted of feldspar and quartz together with some paramagnetic minerals including aegirine plus minor riebeckite in the rhyolite; aegirine plus some riebeckite in the dacite; and riebeckite plus trace aegirine in the trachyandesite, respectively. The bulk content of iron in each dyke has characteristic ferric-quadrupole splitting and oxidation values: 0.29 millimeters per second (mm/s) and 100% for rhyolite; 0.31 mm/s and 82% for dacite; and 0.35 mm/s and 0.69% for trachyandesite. Variations in the quadrupole splitting have been attributed to changes from the local crystal chemistry, while the oxidation variations are source-related.     

Mutual influence between covalent and noncovalent interactions in H3N–MCN–XF (X = H,Li, Cl,Br; M = Ag,Cu, Au)

The interplay between covalent and noncovalent interactions has been investigated in H₃N–MCN–XF (X = H, Li, Cl, Br; M = Ag, Cu, Au) complexes using ab initio calculations at the MP2 level of theory. The coinage metal as a substituent has an irregular enhancing effect (Au < Cu < Ag) on the strength of noncovalent interaction in MCN–XF, while the covalent interaction in H₃N–MCN becomes stronger with the reverse order. Interesting cooperativity effects were observed when covalent and noncovalent interactions coexist in the same complex, and they become more prominent for the stronger covalent and noncovalent interactions. These effects have been characterised in detail with the structural, spectroscopic, energetic, and charge transfer features of the complexes.     

A note on the M2–M5 brane system and fuzzy spheres

This note covers various aspects of recent attempts to describe membranes ending on fivebranes using fuzzy geometry. In particular, we examine the Basu–Harvey equation and its relation to the Nahm equation as well as the consequences of using a non-associative algebra for the fuzzy three-sphere. This produces the tantalising result that the fuzzy funnel solution corresponding to Q   coincident membranes ending on a five-brane has Q3/2$Q^{3/2}$ degrees of freedom.     

Comparative study of the electrical and dielectric properties of PVA–PEG–Al2O3–MI (M=Na,K, Ag) complex polymer electrolytes

Plasticized nanocomposite polymer electrolytes (PNCPEs) based on poly(vinyl alcohol) (PVA)–MI (M=Na, K, Ag) dispersed with nanofillers Al₂O₃ and plasticized with poly(ethylene glycol) (PEG) have been prepared by solution cast technique. The structural properties of the samples have been characterized using various experimental techniques such as XRD, DSC, FTIR and B-G spectroscopy. The ionic conductivity and dielectric constant of the samples have been estimated using a LCZ meter in a wide temperature range, i.e. from 30 to 170 °C. It has been observed that the presence of water molecules in polymer electrolytes significantly affects the mobility of ionic species. The temperature dependent ionic conductivity shows the Arrhenius type behavior separated in three distinct regions. The ionic transference number for all PNCPE samples is found to be ≈1, which strongly suggests their ionic nature.     

HL–2M装置真空室设计与分析

HL–2M装置真空室为D型截面,双侧薄壁为全焊接结构,内环直径为2m,外环直径为5.22m,环高3.02m,真空室由内壳、外壳、加强筋以及各种形式的窗口组成。整个真空室由20个扇形段焊接而成,材料采用Inconel 625、Inconel 718与316L组合形式。运用有限元法对真空室进行了结构强度评估,通过对危险工况进行分析计算得知真空室满足工程设计要求。     

M,W,X型六角钡铁氧体Mssbauer谱研究

测量了M型,W型和X型六角钡铁氧体的Mossbauer谱,采用多组六线洛伦兹的叠加谱与实验谱逐步逼近的方法解出了M型和W型材料的Mossbauer谱参量。从结晶学构造出发,X型可以视为M型和W型的叠加,由此解得了十一组六线次谱,并对实验数据取得较好的拟合。     

M,W,X型六角钡铁氧体M?ssbauer谱研究

测量了M型,W型和X型六角钡铁氧体的M?ssbauer谱,采用多组六线洛伦兹的叠加谱与实验谱逐步逼近的方法解出了M型和W型材料的M?ssbauer谱参量。从结晶学构造出发,X型可以视为M型和W型的叠加,由此解得了十一组六线次谱,并对实验数据取得较好的拟合。 关键词：     

The structural,electronic and magnetic properties of Ag4M and Ag4MCO (M = Sc–Zn) clusters

The structures, spectra and electronic and magnetic properties of Ag₄M and Ag₄MCO (M?=?Sc–Zn) clusters have been studied using density functional theory and CALYPSO structure searching method. Structural searches show that M atoms except Zn tend to occupy the highest coordination position in the ground state Ag₄M and Ag₄MCO clusters. Carbon monoxide is most easily adsorbed on Ag atom of Ag₄Zn and M atom of other Ag₄M. Infrared and Raman spectra, photoabsorption spectra and photoelectron spectra of Ag₄M and Ag₄MCO clusters are forecasted and can be used to identify these clusters from experiment. Analysis of electronic properties indicates that the adsorption of CO on Ag₄M clusters changes the zero vibrational energy (ZPVE) and increases stability of the host clusters. Dopant atoms except for Zn improve the stability of silver cluster. The Ag₄Ni cluster shows high chemical activity and maximum adsorption energy for carbon monoxide. Magnetism calculations reveal that the magnetic moment of Ag₄M (M?=?Mn–Ni) cluster adsorbed by carbon monoxide is decreased by 2 μ_B. The change of magnetic moment makes it possible to be used as a nanomaterial for carbon monoxide detection. Simultaneously, it is found that the adsorption of CO on Ag₄Cu cluster is a physical adsorption.     

M／M（100）体系（M=Li,Na,K,Rb,Cs）的吸附与表面扩散的势能…

利用碱金属原子晶体性质导出的经验势能函数，研究了碱金属原子在其固体（１００）表面的吸附与自扩散性质。结果发现表明吸附原子的束缚能小于体相原子的束缚能，而吸附高度大于晶格常数的一半；自扩散的能垒分别为０．４２（Ｌｉ），０．３０（Ｎａ），０．２６（Ｋ），０．２４（Ｒｂ）和０．２３Ｅｖ（Ｃｓ）。     

Franck–Condon Factors and r‐Centroids for the B–, C–, F–, and G–X Band Systems of YF Molecule

The Franck–Condon factors and r‐centroids, which are very closely related to relative transition probabilities, have been evaluated by a more reliable numerical integration procedure for the B¹π–X¹Σ⁺, C¹Σ⁺–X¹Σ⁺, F¹Σ⁺–X¹Σ⁺, and G¹π–X¹Σ⁺ band systems of the YF molecule, using suitable potentials.     

M2As-和M2Br+(M=Cu,Ag,Au)的赝势从头算研究

使用赝势在HF和MP2水平上计算了M2As-和M2Br+(M=Cu,Ag,Au)的平均几何和振动频率。计算的结果表明,这些化合物呈弯曲结构(C2v)。在MP2水平上研究了电子相关对这些化合物的几何结构的修正,键角减少10°到20°。在MP2,MP3,MP4,CCSD,和CCSD(T)水平上还较详细地研究了电子相关对Au2As-的几何结构的修正。通过对这些化合物稳定性的研究,预言了Au2As-的成键可能性。