EXAFS and cumulant expansion studies of an amorphous Se90P10 alloy produced by mechanical alloying

We investigated the local atomic order of an amorphous Se₉₀P₁₀ alloy produced by Mechanical Alloying through EXAFS measurements on Se K edge at five temperatures followed by a cumulant expansion analysis. We obtained a lot of structural information such as average coordination numbers and interatomic distances, structural and thermal disorder, asymmetry of the pair distribution functions g_ij(r), anharmonicity of the interatomic potential, thermal expansion and Einstein and Debye temperatures for the Se-Se and Se-P pairs. We also reconstructed the g_ij(r) functions for the Se-Se and Se-P pairs at the temperatures investigated.     

Structural, vibrational and optical studies on an amorphous Se90P10 alloy produced by mechanical alloying

We investigated some physicochemical properties of an amorphous Se(90)P(10) alloy produced by mechanical alloying through x-ray diffraction, Raman spectroscopy, optical absorption spectroscopy and EXAFS techniques. The total structure factor obtained from x-ray diffraction and the EXAFS χ(k) oscillations on the Se K edge were used in reverse Monte Carlo simulations to obtain structural information such as average coordination numbers and interatomic distances and the distribution of structural units present in the alloy. In addition, we also determined the vibrational modes and the optical band gap energy of the alloy.     

EXAFS and XRD studies of an amorphous Co57Ti43 alloy produced by mechanical alloying

We have investigated the local atomic order of an amorphous Co₅₇Ti₄₃ alloy produced by mechanical alloying by means of x-ray diffraction and EXAFS analyses on Co and Ti K-edges. Average coordination numbers and average interatomic distances between first neighbors where found from EXAFS and compared with those determined using an additive hard sphere (AHS) model associated with an deconvolution, and also with data from bcc- Co₂Ti compound. EXAFS results obtained indicated a shortening in the Co-Ti and Ti-Ti average interatomic distances when compared to those found by using the AHS-RDF method and an increase in the Co-Co and Ti-Ti average interatomic distances and a shortening in the Co-Ti one when compared to the interatomic distances found in the bcc- Co₂Ti compound. In spite of these differences, average coordination numbers obtained from EXAFS and AHS-RDF are similar to each other and also to those found in bcc- Co₂Ti.     

Thermal and optical studies of an amorphous InSe9 alloy produced by mechanical alloying

In this paper we investigated thermal and optical properties of an amorphous alloy of the In–Se system. The amorphous InSe₉ alloy was produced by mechanical alloying and it was studied using Differential Scanning Calorimetry and microPhotoluminescence spectroscopy techniques, and from them several properties, such as glass transition and crystallization temperatures and energies and the optical gap energy were determined and compared to the values found in other alloys of the In–Se system. This comparison revealed some differences among our alloy produced by mechanical alloying and alloys produced by other techniques, which is a clear indication of the influence of the fabrication technique in their physical properties. The main differences occur in the activation energies associated with the glass transition and crystallization processes and also in the optical gap energy.     

Reverse Monte Carlo simulations and Raman scattering of an amorphous GeSe4 alloy produced by mechanical alloying

The short and intermediate range order of an amorphous GeSe₄ alloy produced by Mechanical Alloying were studied by Reverse Monte Carlo simulations of its X-ray total structure factor and Raman scattering. The simulations were used to compute the , and partial distribution functions and the , and partial structure factors. We calculated the coordination numbers and interatomic distances for the first and second neighbors. The data obtained indicate that the structure of the alloy has important differences when compared to alloys prepared by other techniques. There are a high number of Se-Se pairs in the first shell, and some of the tetrahedral units formed seemed to be connected by Se-Se bridges.     

Comparison among the local atomic order of amorphous TM-Ti alloys (TM = Co,Ni, Cu) produced by mechanical alloying studied by EXAFS

We have investigated the local atomic structure of amorphous TM-Ti alloys (TM = Co, Ni, Cu) produced by Mechanical Alloying by means of EXAFS analyses on TM and Ti K-edges. Coordination numbers and interatomic distances for the three alloys where found and compared. EXAFS results obtained indicated a shortening in the unlike pairs TM-Ti as the difference between d electrons of TM and Ti atoms increases, suggesting an increase in the chemical short range order (CSRO) from TM = Co to Cu.Received: 12 October 2003, Published online: 9 April 2004PACS: 61.43.Dq Amorphous semiconductors, metals, and alloys - 61.10.Ht X-ray absorption spectroscopy: EXAFS, NEXAFS, XANES, etc. - 81.20.Ev Powder processing: powder metallurgy, compaction, sintering, mechanical alloying, and granulation     

Comparative study using MS and XRD of Fe80Al20 alloy produced by mechanical alloying

An X-ray diffraction and 57Fe M ssbauer effect study of mechanically alloyed Fe 80 Al 20 is presented. X-ray measurements indicate that the disordered bcc α-Fe(Al) solid solution was formed after 2 h of milling, while the analysis of M ssbauer spectra suggested that total dissolution of aluminium is achieved after 10 h of milling. These differences can be attributed to: (i) rapid nanocrystallization of aluminium and/or (ii) small particles with small amounts of aluminium cannot be detected by the X-ray diffraction technique.     

Spectroscopic analysis,AIM, NLO and VCD investigations of acetaldehyde thiosemicarbazone using quantum mechanical simulations

The prepared Acetaldehyde thiosemicarbazone (ATSC) have been investigated by both the experimental and theoretical methods; through this work, the essentiality of elucidation of molecular fragments source linear and non-linear optical properties was explored. The stability of the structure and entire calculations have been performed on HF and B3LYP methods with 6-311++G(d,p) level of basis set. The Mulliken charge profile, electronic, optical and hyper polarizability analyses have been carried out in order to evaluate nonlinear optical (NLO) performance of the present compound. The exact optical location of the ATSC was determined by executing UV–Visible calculations on TDSCF method. The existence of the molecular group for the inducement and tuning of NLO properties were thoroughly investigated by performing fundamental vibrational investigation. The optical energy transformation among frontier molecular levels has been described in UV–Visible region. The Gibbs energy coefficient of thermodynamic functions was monitored in different temperature and it was found constant irrespective of temperatures. The appearance of different chemical environment of H and C was monitored from the ¹H and ¹³C NMR spectra. The vibrational optical polarization characteristics with respect to molecular composition in the compound have been studied by VCD spectrum. The bond critical point, Laplacian of electron density, electron kinetic energy density and total electron energy density have calculated and analysed using AIM study.     

Photoconductivity in amorphous chalcogenide thin films: Effect of incorporation of Bi,Sb and Te IN Ge22Se78 binary alloy

Temperature and intensity dependence of steady state photoconductivity is studied in amorphous thin films of various chalcogenide glasses with a view to see the effect of incorporation of Bi, Sb and Te in Ge-Se system. Our results show that the photosensitivity decreases as 10 at % of Bi, Sb and Te are incorporated in Ge₂₂Se₇₈.Transient photoconductivity measurements have also been made on the same samples. These results show that the decay of photoconductivity becomes slower when Bi, Sb and Te are incorporated. The results have been explained in terms of the defect states which are introduced after incorporation of these elements in the binary system.     

Preparation and Mössbauer study of a new Fe-rich amorphous alloy,Fe90Sc10

A new amorphous metal-metal alloy Fe₉₀Sc₁₀ has been prepared by single roller melt quenching. Mössbauer spectra above and below the magnetic ordering temperature of 99K have been analysed in terms of distributions of magnetic hyperfine fields and quadrupole splittings.     

Simultaneous variations of microstructure and magnetic properties of Ni58Fe12Zr20B10 nanostructure/amorphous alloy prepared by mechanical alloying

This study aims to evaluate magnetic and micro-structural properties of amorphous/nanocrystalline mechanically alloyed Ni₅₈Fe₁₂Zr₂₀B₁₀ powders with ball-milling time up to 190 h. Structural, micro-structural and thermal evaluations of the milled powders were carried out by X-ray diffraction (XRD), scanning electron microscope (SEM), transmission electron microscope (TEM) and differential scanning calorimetry (DSC) methods. Magnetic properties were also measured by a vibrating sample magnetometer (VSM) instrument. Results showed that the amorphous phase reached maximum value of 95% and the crystallite size was about 3 nm at the end of the milling. Magnetization saturation (M_s) decreased slightly and coercivity (H_c) reached to the highest value at 72 h of the milling time. At the 190 h of milling, the coercivity and saturation magnetization reached 18 Oe and 20 emu/g, respectively. While, after an appropriate amount of heat treatment, these two variables became approximately 2 Oe and 32 emu/g.     

Synthesis, characterization, and microwave absorption properties of Fe-40 wt%Ni alloy prepared by mechanical alloying and annealing

Fe-40 wt%Ni alloys with granular shape and flake shape were prepared by a mechanical alloying (MA) and annealing method. The phase composition and morphology of the FeNi alloys, electromagnetic parameters, and microwave absorbing properties of the silicone rubber composite absorbers filled with the as-prepared FeNi alloy particles were characterized using X-ray diffraction (XRD), scanning electron microscope (SEM) and vector network analyzer. The XRD results indicate that the crystalline structures of the Fe-40 wt%Ni alloys prepared by both one-step and two-step MA processes are face-centered cubic (fcc) Ni (Fe) solid solutions, and the structures can be retained after annealing at 600 °C for 2 h. SEM images show that the FeNi alloy powders for one-step process have a granular shape; however the particles turned into flake form when they were sequentially milled with absolute ethyl alcohol. With the increase in thickness of composite absorber, the reflection loss (RL) decreases, and the peak for minimum reflection loss shifts towards the lower frequency range. Compared to the absorbers filled with the granular FeNi alloy, the absorbers filled with flaky FeNi alloys possess higher complex permittivities and permeabilities and have a lower RL and peak frequency under the same thickness. Microwave absorbing materials with a low reflection loss peak in the range of 1-4 GHz are obtained, and their microwave absorbing properties can be adjustable by changing their thicknesses.     

(Sb2Te3)0.75(1－x)(Bi2Te3)0.25(1－x)(Sb2Se3)x机械合金化粉体的制备及其冷压烧结样品的热电性能研究

采用机械合金化法制备了p型赝三元(Sb₂Te₃-Bi₂Te₃-Sb₂Se₃)合金粉体，对其进行XRD分析表明Te，Bi，Sb，Se单质粉末，经100h球磨后实现了合金化；SEM分析表明所得机械合金化粉体材料颗粒均匀、细小，颗粒尺寸在10nm到100nm量级.使用这种粉体制备了冷压烧结块体样品，在室温下测量了温差电动势率(α)和电导率(σ)，研究了烧结温度对材料热电性能的影响，结果表明在低于300℃的烧结温区，样品室温下的热电性能随烧结温度的升高不断提高，功率因子(α²σ)由未烧结样品的0.59μW cm^-1K^-2升高到在300℃下烧结样品的15.9μW cm^-1K^-2，这一结果对确定材料的最佳烧结温度具有重要意义. 关键词： 赝三元热电材料 机械合金化 冷压 烧结     

FeCoCrCuNi高熵合金裂纹及孔洞结构力学与微观构象演化机理的分子动力学模拟研究

本文采用分子动力学方法研究了FeCoCrCuNi高熵合金裂纹及孔洞模型结构在不同轴向拉伸应变速率下的力学与微观结构演化机理. 结果表明：应变速率越高FeCoCrCuNi裂纹结构对应更高的过冲应变和过冲应力,其主要原因是高拉伸速率会导致高强度的BCC结构及孪晶结构的生成,而BCC结构及孪晶结构的产生进而会抑制应力的下降,通过应力-应变曲线,可知FeCoCrCuNi裂纹模型在轴向应力作用下表现为塑性形变. 对于不同尺寸的孔洞FeCoCrCuNi裂纹模型的应力模拟与结构分析,可以得出：孔洞尺寸越大, FeCoCrCuNi裂纹结构对应的过冲应变和过冲应力越小,其主要原因是大尺寸的孔洞造成孔洞之间产生裂纹的,进而会影响这个材料的屈服应变和屈服强度.     

Structural analysis of Cu(In,Ga)Se2 films fabricated by using sputtering and post-selenization

We made Cu(In,Ga)Se₂ (CIGS) films by using sputtering and post-selenization. First, we deposited stacked metallic films by using the sputtering method and then carried out post-selenization for the precursor stacked metals with different amounts of Se powder, 0.160 g, 0.321 g, 0.642 g, and 0.964 g. We found that with a small amount of Se, separated CuInSe₂ and CuGaSe₂ layers were formed, which was confirmed by X-ray diffraction (XRD), Raman spectroscopy, and energy-dispersive X-ray analysis. For larger Se amounts, the CIGS phase was observed in the results of XRD and Raman spectroscopy. These results indicate that the amount or the partial pressure of Se plays an important role in the reaction kinetics for stacked precursor metals to form the CIGS phase.     

Changes of thermal, mechanical and magnetic properties of an amorphous Fe80Cr5B15 alloy during magnetic and structural phase transitions

Thermal, mechanical and thermomagnetic properties associated with the magnetic and structural transition of an amorphous Fe₈₀Cr₅B₁₅ alloy are described. The investigation was carried out in a simultaneous dilatometric and thermomagnetic experiment. An anomaly of the thermal expansion coefficient at the Curie point and a change in mechanical properties just before the onset of crystallization are observed. The results are compared with the thermal behavior obtained by differential scanning calorimetry.     

X-ray diffraction,microstructure, Mössbauer and magnetization studies of nanostructured Fe50Ni50 alloy prepared by mechanical alloying

Nanocrystalline Fe₅₀Ni₅₀ alloy samples were prepared by the mechanical alloying process using planetary high-energy ball mill. The alloy formation and different physical properties were investigated as a function of milling time, t, (in the 0–50 h range) by means of the X-ray diffraction (XRD) technique, scanning electron microscopy (SEM), energy dispersive X-ray (EDAX), Mössbauer spectroscopy and the vibrating sample magnetometer (VSM). The complete formation of γ-FeNi is observed after 24 h milling. When milling time increases from 0 to 50 h, the lattice parameter increases towards the Fe₅₀Ni₅₀ bulk value, the grain size decreases from 67 to 13 nm, while the strain increases from 0.09% to 0.41%. Grain morphologies at different formation stages were observed by SEM. Saturation magnetization and coercive fields derived from the hysteresis curves are discussed as a function of milling time.     

Structural and optical properties of Cu2ZnSn(S,Se)4 films obtained by magnetron sputtering of a Cu2ZnSn alloy target

Results of the study of structural and optical properties of Cu₂ZnSn(S,Se)₄ thin films obtained by sulfitation (selenization) of Cu₂ZnSn films which were sputtered by target direct current magnetron sputtering using a stoichiometric Cu₂ZnSn (99.99%) target are presented. It has been found that Cu₂ZnSn(S,Se)₄ thin films are polycrystalline with a grain size of ~60 nm. The optical bandgap of Cu₂ZnSnS₄ (E ^op _g = 1.65 eV) and Cu₂ZnSnSe₄ (R ^op _g = 1.2 eV) thin films have been determined.

     

Research on Zr50Al15−xNi10Cu25Yx amorphous alloys prepared by mechanical alloying with commercial pure element powders

Amorphous Zr₅₀Al_15−xNi₁₀Cu₂₅Y_x alloy powders were fabricated by mechanical alloying at low vacuum with commercial pure element powders. The effects on glass forming ability of Al partial substituted by Y in Zr₅₀Al₁₅Ni₁₀Cu₂₅ and thermal stability of Si₃N₄ powders addition were investigated. The as-milled powders were characterized by X-ray diffraction, scanning electron microscopy and differential scanning calorimeter. The results show that partial substitution of Al can improve the glass forming ability of Zr₅₀Al₁₅Ni₁₀Cu₂₅ alloy. Minor Si₃N₄ additions raise the crystallization activation energy of the amorphous phase and thus improve its thermal stability.