Site occupancy behaviours of ternary elements (Zr,Mo, Cr) in the Laves phase of C15 NbCo2: a first-principles study

Abstract

First-principles method based upon the density functional theory has been carried out to investigate the site occupancy behaviours of typical ternary elements Zr, Cr and Mo in the C15 NbCo₂ Laves phase. The calculated equilibrium lattice constant of the Nb₈Co₁₆ unit cell is in good agreement with the previous experimental results. The calculated results indicate that all the considered ternary elements show the preference to occupy the Co sites, and the site preference of these elements in the Laves phase is in the order of Cr, Mo and Zr. Mo and Cr atoms tend to participate in the formation of the Laves phase, generating Nb₇MoCo₁₆, Nb₈Co₁₅Mo and Nb₈Co₁₅Cr, respectively. Zr atoms are not prone to concentrate in the Laves phase. The partial density of states was also calculated to investigate how atoms interact, and the charge density difference is analysed to reflect the bonding characteristics.     

Using elemental profiles and stable isotopes to trace the origin of green coffee beans on the global market

A broad elemental profile incorporating 54 elements (Li, Be, B, Na, Mg, Al, P, K, Ca, Ti, V, Cr, Mn, Fe, Co, Ni, Cu, Zn, Ga, Ge, As, Se, Rb, Sr, Y, Mo, Pd, Ag, Cd, Sn, Sb, Te, Cs, Ba, La, Ce, Pr, Nd, Sm, Eu, Gd, Dy, Er, Tm, Yb, Re, Ir, Pt, Au, Hg, Tl, Pb, Bi and U) in combination with δ(2) H, δ(13) C, δ(15) N and δ(18) O was used to characterise the composition of 62 green arabica (Coffea arabica) and robusta (Coffea canephora) coffee beans grown in South and Central America, Africa and Asia, the four most internationally renowned areas of production. The δ(2) H, Mg, Fe, Co and Ni content made it possible to correctly assign 95% of green coffee beans to the appropriate variety. Canonical discriminant analysis, performed using δ(13) C, δ(15) N, δ(18) O, Li, Mg, P, K, Mn, Co, Cu, Se, Y, Mo, Cd, La and Ce correctly traced the origin of 98% of coffee beans. Copyright ? 2012 John Wiley & Sons, Ltd.     

若干具有[（PO4）4Mo6^VO15]^12^-簇骼的化合物的光谱研究

Five novel organic-molybdenum phosphates with [(PO4)4Mo6(V)O15]12- cluster, Na x (H4TETA)3 x (H3O)5 x {Zn[(HPO4)2(PO4)2Mo6O15]2} (2), (H2en)7 x (H3O)4 x {Cu[(HPO4)2(PO4)2Mo6O15]2} x H2O (3), (H3DETA)2 x (H3O)3 x {Co0.5[(HPO4)2(PO4)2Mo6O15]} x H2O (4), [Co(H3TETA)]2{Co0.5[(HPO4)(PO4)3Mo6O15] x 3.5H2O (5) and (H3DETA) x (H3O)4 x {Co1.5 [(HPO4)2(PO4)2Mo6O15]} x 0.5H2O (6), have been synthesized. The relationship between their properties and structures was studied by using FTIR, NIR FT-Raman, UV-Vis DRS and fluorescence etc. In these compounds, every two [(PO4)4Mo6O15] clusters are coordinated by a metal atom to form a {M[(PO4)4Mo6O15]2} dimer. In compound 2, 3 and 4, {M[(PO4)4Mo6O15]2} dimers are hydrogen-bonded by the organic molecules and water molecules to form a three-dimensional expended framework, respectively. In compound 5 and 6, {Co[(PO4)4Mo6O15]2} dimers are coordinated by [Co(H3TETA)] groups and [CoO4] tetrahedra to form a network, respectively. These characteristic vibrational frequencies of the molybdenum phosphates are related to the structure of these compounds. Three characteristic bands in UV-Vis DRS spectra of these compounds have to be attributed to the absorptions of O(d) --> Mo, O(mu) --> Mo and O --> M charge transfer, respectively. These compounds exhibit strong fluorescence emission bands at about 410 nm when excited by 240 nm, which are caused by O(mu) --> Mo charge transfer.     

多层膜［Co85Cr15/Pt］20的磁性、垂直磁记录特性和微结构的关系

采用磁控溅射法制备了性能优良的以Pt为缓冲层的［Co85₈₅Cr15_{15/Pt］2020 多层膜，研究了溅射气压对［Co8585Cr1515/Pt］2020多层膜微结构和磁性的 影响.研究结果表明，Ar溅射气压对［Co8585Cr1515/Pt］2020多层膜的微结构 、垂直磁各向异性和矫顽力有重要的影响 关键词： 溅射气压 多层膜 垂直磁各向异性 有效磁各向异性常数}     

Electron Energy Loss Spectroscopy study of the near surface region of the ternary Co-Cr-Mo alloy

Nature of the characteristic electron energy losses in the second electron emission spectra from the ternary Co-Cr-Mo alloy surface are studied in the low energy range of the primary electron energy E₀. The main types of losses were found: surface and bulk plasmons and their hybrid modes, interband transitions and ionization losses. For Co, Cr, Mo and Co-Cr-Mo alloy the experimental values of the plasmon energy were established to be less than it was predicted by free-electron gas model. Excess of conductive electrons in the surface layers for Co, Cr and Mo was observed by dependence of the surface plasmon dispersion from E₀, while for Co-Cr-Mo alloy the situation is quit opposite. Such behavior is explained by the complex phase structure of the ternary alloy. The analysis of intensity lines of plasmons from E₀ showed deeply changed alloy profile. Ionization Spectroscopy was used for studying the alloy elements distributing on the depth. Mo atoms preferred segregation in the outermost layers of Co-Cr-Mo alloy and enrichment with Cr competitive atoms in underlayers is displayed.     

Plasticity enhancement in 25Cr15Co hard magnetic alloy deformed in bridgman anvils

In the work, we studied the evolution of structural and mechanical properties of 25Cr15Co hard magnetic alloy under shear deformation in Bridgman anvils at different rotation angles. It is shown that at the initial stage, severe plastic strains in a highly coercive (α₁ + α₂) state are localized in shear bands, in which the α₁ and α₂ phases are dissolved and an oversaturated a solid solution is formed. As this takes place, there arises a mixed structure consisting of misoriented fragments of the (α₁ + α₂) phase surrounded by interlayers of the a solid solution. A further increase in strain degree results in a single-phase nanocrystalline structure with a grain size of about 50 nm. It is found that the dissolution of the α₁ phases in the α₂ matrix under severe plastic deformation causes an increase in the strength characteristics and plasticity of 25Cr15Co alloy at all strain degrees under study. Maximum plasticity is found in the alloy with a mixed structure consisting of submicrocrystalline and cellular sites, and formation of nanocrystalline grains causes the plasticity to decrease somewhat.     

Effect of transition elements on dispersoid formation and elevated-temperature mechanical properties in 6082 aluminum alloy

ABSTRACT

The effect of transition elements, specifically Mn, Cr, V, and Mo, on dispersoid formation and mechanical properties in 6082 aluminum alloy was studied. The elevated-temperature mechanical properties were evaluated based on the compressive yield strength and creep resistance. The results indicated that the addition of Mn to the 6082 alloy resulted in the formation of a large number of the thermally stable α-Al(MnFe)Si dispersoids, thereby significantly improving the elevated-temperature mechanical properties of the alloy. Subsequent additions of Cr, V, and Mo increased the amount of Mn-bearing intermetallic phases, which decreased the supersaturation levels of Mn and Si in the α-Al, and consequently decreased the volume fraction of the dispersoids. The alloys containing Cr, V, and Mo exhibited similar yield strengths at 300°C and higher yield strengths at room temperature compared to the alloy containing only Mn. The size effect of the smaller dispersoids containing Cr, V, and Mo together with the solid-solution hardening of these elements could balance out the strength decrease resulting from the decreased volume fraction of the dispersoids. The additions of Cr, V, and Mo significantly increased the creep resistance of the Mn-containing 6082 alloy. Vanadium induced the highest creep resistance followed by Cr and Mo. Solute atoms of these elements with low diffusivity in the aluminum matrix contributed significantly to increasing the creep resistance at 300°C.     

High spin polarization in ordered Cr3Co with the DO3 structure: A first-principles study

The electronic structure of the highly ordered alloy Cr₃Co with the DO₃ structure has been studied by FLAPW calculations. It is found that the ferrimagnetic state is stable and that the equilibrium lattice constant of Cr₃Co equals 5.77 Å. A large peak in majority spin density of states (DOS) and an energy gap in minority spin DOS are observed at the Fermi level, which results in a high spin polarization of 90% in the ordered alloy Cr₃Co. The total magnetic moment of Cr₃Co is 3.12μ_B, which is close to the ideal value of 3μ_B derived from the Slater-Pauling curve. An antiparallel alignment between the moments on the Cr (A, C) sites and the Cr (B) sites is observed. Finally, the effect of lattice distortion on the electronic structure and on magnetic properties of Cr₃Co compound is studied. A spin polarization higher than 80% can be obtained between 5.55 and 5.90 Å. With increasing lattice constant, the magnetic moments on the (A, C) sites increase and the moments on the (B, D) sites decrease. They compensate each other and make the total magnetic moment change only slightly.     

Corrosion behavior of bulk metallic glasses in different aqueous solutions

The corrosion behavior of as-cast fully amorphous, structural relaxed amorphous and crystallized Fe65.5Cr4Mo4Ga4P12C5B5.5 bulk metallic glasses (BMGs) in NaCl, HCl and NaOH solutions was investigated by electrochemical polarization and immersion methods. X-ray photoelectron spectroscopy measurements was used to analyze the changes of the elements on the alloy surface before and after immersion in various solutions. The corrosion resistance of the Fe65.5Cr4Mo4Ga4P12C5B5.5 BMG was better than its structural r...     

Preparation and characterization of Fe-based bulk metallic glasses in plate form

Amorphous alloys with composition (at%) Fe₄₈Cr₁₅Mo₁₄C₁₅B₆Gd₂ (alloy A) and Fe₄₈Cr₁₅Mo₁₄C₁₅B₆Y₂ (alloy B) were prepared either using pure elements (A and B1) and a commercial AISI430 steel as a base material (B2). When prepared from pure elements both alloys (A and B1) could be cast in plate form with a fixed thickness of 2 mm and variable lengths between 10 and 20 mm by means of copper-mold injection in air atmosphere. In the case of alloy B2, prepared using commercial grade raw materials, rods of 2 mm diameter were obtained.     

SiC在高温高压下溶于金属触媒中形成金刚石的原子过程

从原子间相互作用及运动出发，阐明ＳｉＣ在高温高压下溶于金属触媒中形成金刚石的原子过程，并在此基础上进而阐明Ｎｉ７０Ｍｎ２５Ｃｏ５是促使ＳｉＣ形成金刚石的高效率触媒合金。日本文部省的资助     

Local structure of Fe70Cr15B15 X-ray amorphous alloy

The local atomic and magnetic structure of Fe₇₀Cr₁₅B₁₅ X-ray amorphous alloy is studied by means of ¹¹B nuclear magnetic resonance (NMR) and ⁵⁷Fe Mössbauer spectroscopy. It is determined that Fe₈₅B₁₅ and Fe₇₀Cr₁₅B₁₅ X-ray amorphous alloys consist of microregions (nanocrystals) with short-range orders of t-Fe₃B and α-Fe phases. It was found out that chromium atoms in the Fe₇₀Cr₁₅B₁₅ X-ray amorphous alloy are evenly distributed in these two nanocrystals, forming t-(Fe,Cr)₃B and α-Fe(Cr) phases.     

高压下Al与Fe-Mo-Si-B合金固态反应形成Al-Fe基玻璃合金的研究

 在4 GPa，700~900 K温度范围内研究了Al与非晶(Fe_0.99, Mo_0.01)₇₈Si₉B₁₃合金的固态反应过程。利用透射电镜、X射线衍射仪和扫描电镜研究了Al与非晶(Fe_0.99, Mo_0.01)₇₈Si₉B₁₃合金界面所形成的扩散层的微观结构。在780~840 K温度范围内形成的扩散层中观察到Al-Fe基玻璃合金，其晶化温度为870 K左右。还对Al-Fe基玻璃合金的形成机理进行了研究。     

Local atomic and magnetic structures of nanocrystalline Fe75Cr10B15 alloy

The crystal, local atomic and magnetic structures of Fe₇₅Cr₁₀B₁₅ alloys annealed at 440?C473°C for 5 min have been studied using X-ray diffraction and ⁵⁷Fe M?ssbauer spectroscopy. At the annealing temperature T _a = 440°C, nanocrystals of the ??-Fe phase (??1%) precipitate in the amorphous matrix of the alloy. The complete crystallization of the amorphous alloy occurs at T _a = 473°C with the formation of ??-Fe nanocrystals 26 ± 2 nm in size and nanocrystals of tetragonal boride t-Fe₃B 47 ± 2 nm in size. It has been found that chromium atoms are located in nanocrystals of the ??-Fe and y-Fe₃B types. The distribution functions of hyperfine fields in the nanocrystalline Fe₇₅Cr₁₀B₁₅ alloy reconstructed from the M?ssbauer spectra (at T _a = 473°C) show that there are three allowed states of iron atoms in the ??-Fe phase and three equally probable crystallographic nonequivalent states of iron in the t-(Fe,Cr)₃B phase. The chromium concentration x in the ??-Fe(Cr) phase is found to be ??10 at %. The substitution of chromium atoms for iron atoms in t-Fe₃B substantially decreases local magnetic moments of the iron atoms.     

Vacuum arc ion charge-state distributions

Vacuum arc ion charge-state spectra have been measured for a wide range of metallic cathode materials. The charge-state distributions were measured using a time-of-flight diagnostic to monitor the energetic ion beam produced by a metal vapor vacuum arc ion source. Data were obtained for 48 metallic cathode elements: Li, C, Mg, Al, Si, Ca, Sc, Ti, V, Cr, Mn Fe, Co, Ni, Cu, Zn, Ge, Sr, Y, Zr, Nb, Mo, Pd, Ag, Cd, In, Sn, Ba, La, Ce, Pr, Nd, Sm, Gd, Dy, Ho, Er Yb, Hf, Ta, W, Ir, Pt, Au Pb, Bi, Th, and U. The arc was operated in a pulsed mode with pulse length 0.25 ms: arc current was 100 A throughout. The measured distributions are cataloged and compared with earlier results. Some observations about the performance of the various elements as suitable vacuum arc cathode materials are also presented     

Formation of boride phases from individual powder components during the mechanical synthesis of Ni<Subscript>80</Subscript>Mo<Subscript>7</Subscript>B<Subscript>13</Subscript> alloy

Ni₈₀Mo₇B₁₃ nanocrystalline alloy containing a Ni(Mo,B) face-centered cubic (FCC) solid solution of the substitutional-interstitial type was obtained by high-energy ball milling of the component mixtures. In the temperature range 400–700°C, the metastable solid solution Ni(Mo,B) decomposes, leading to the formation of metastable FCC Ni(Mo) and HCP MoB₄ phases. Upon isothermal annealing at 1000°C for1 h, the alloy transforms into the stable state and contains the equilibrium phases FCC Ni(Mo), cubic Ni₂₁Mo₂B₆, and orthorhombic Ni₃B.     

ICEMS study of isothermal oxidation of Fe–Mn–Al–C–Cr–Si–Mo, Fe–Mn–Al–C–Cr–Si and Fe–9Cr–1Mo alloys

The purpose of this paper is to investigate the isothermal behavior of Fe–27.3Mn–7.6Al–C–6.5Cr–0.25Si–0.88Mo (Mo(0)) and Fe–27.3Mn–7.6Al–1.0C–6.5Cr–0.25Si (Mo(1)) alloys and compare it against Fe–9Cr–1Mo (FCR) commercial alloy. The experiments were carried out at 600°C, 700°C, 750°C and 850°C, each one during 72 h in static air. The oxidation kinetics was measured as a function of time using a Thermogravimetry analyzer (TGA). The structure and composition of the oxide scale were characterized by X-ray diffraction (XRD) and Integral Conversion Electron Mössbauer Spectroscopy (CEMS). The TGA results show that at all oxidation temperatures the sample FCR exhibit the lowest kinetic corrosion and the lowest weight gain, whereas Mo(0) the highest. By CEMS technique it were found a broad magnetic sextet, which has been fit by one hyperfine field distribution with mean hyperfine field characteristic to ferritic/martensite phase, one Fe^3?+? doublet and one singlet for the Mo(0) and Mo(1) alloys. Samples oxidized at highest temperatures exhibit a strong paramagnetic line, probably due that the Cr or Mn oxides may be enriched on the surface. Then, the magnetic phase can be converted partially into austenite phase at highest temperatures.     

Microstructure Evolution in Laser RS Co-base Metastable Alloy

ＭｉｃｒｏｓｔｒｕｃｔｕｒｅＥｖｏｌｕｔｉｏｎｉｎＬａｓｅｒＲＳＣｏ－ｂａｓｅＭｅｔａｓｔａｂｌｅＡｌｌｏｙＷＡＮＧＡｎａｎ；ＣＨＥＮＧＳｈｕｎｑｉ；ＧＵＯＺｈｉｙａｏ（ＫｕｎｍｉｎｇＵｎｉｖｅｒｓｉｔｙｏｆＳｃｉｅｎｃｅａｎｄＴｅｃｈｎｏｌｏｇｙ，...     

Ar离子辐照非晶态合金表面发泡和针孔形成研究

150keV和195keVAr离子室温下辐照非晶态合金(Co₉₄Fe₄Cr₂)₇₈Si₈B₁₄,表表面发泡和溅射腐蚀是两种主要的表面损伤过程.针孔出现较表面发泡要晚,它的密度随剂量增加迅速地增加,并且在一定的辐照剂量时趋向饱和,这时,一种多孔粗糙的表面损伤结构形成.针孔的形成影响了表面发泡,导致了发泡密度随剂量增加急剧地减小.用溅射和气泡破裂解释了针孔形成和在高剂量时趋向饱和的原因.     

Effects of additives on hydrogen absorption and desorption characteristics of Nd(Fe,Mo)12 alloys

Effects of such additives as Co, Zr, Nb or Ga on hydrogen absorption and desorption characteristics of Nd(Fe,Mo)₁₂ alloys are investigated. It is found that Zr or Nb addition increases the disproportionation temperature of Nd(Fe,Mo)₁₂ alloys, and Co or Ga addition decreases the recombined temperature of its disproportionated products. This shows that Zr or Nb addition retards the disproportionation, while Co or Ga addition is effective for improving the recombination, which is similar to the effects of the additives on the hydrogen absorption and desorption characteristics of Nd₂Fe₁₄B alloys. However, according to X-ray diffraction (XRD) investigations for the magnetic-oriented samples, the final hydrogenation disproportiontation desorption recombination (HDDR) NdFe_10.5−XM_XMo_1.5 (M=Co, Zr, Nb or Ga) products are isotropic. The effects of additives on hydrogen absorption and desorption characteristics of Nd₂Fe₁₄B and Nd(Fe,Mo)₁₂ alloys are very similar, but the magnetic anisotropy of the final two HDDR products are different. In order to investigate this, similarities and differences of the two alloy systems and their corresponding HDDR phenomena are further studied. The results show that the formation of anisotropic powders may be related to the disproportionated products and crystal growth direction of the Nd₂Fe₁₄B and Nd(Fe,Mo)₁₂ system.