Short-range order in amorphous ferromagnetic Fe-B alloys

Amorphous and quenched crystalline Fe-B alloys in the composition range of 4–25 at % B were prepared by melt spinning and investigated by ⁵⁷Fe Mössbauer spectroscopy at T = 87 K. The states of iron atoms in the α-Fe phases, including iron atoms having boron atoms in the nearest coordination sphere, and in the orthorhombic (o) and tetragonal (T) Fe₂B phases are detected in the microcrystalline alloys. The short-range order and the local atomic structure of the amorphous Fe-B alloys are determined. The amorphous alloys consist of microregions (clusters) with short-range order of the t- and o-Fe₂B and α-Fe types. The dependence of the content of various types of clusters on the alloy composition is quantitatively estimated.     

Ball milling of Fe40Ni40P20-xSix (x = 6, 10 and 14): production and characterization

Progress in the ball milling amorphization of elemental powders with the overall composition Fe₄₀Ni₄₀P_{20 ? x}Si_x (X = 6, 10 and 14) and thermally induced crystallization of obtained alloys were characterized by differential scanning calorimetry, X-ray diffraction and transmission Mössbauer spectroscopy (TMS). Diffusion of Si into Fe and Ni alloys promotes the formation of the amorphous phase, via previous formation of (Fe, Ni) phosphides. After milling for 32–64 h, most of the powders are amorphous but bcc Fe(Si) crystallites remain (about 5% in volume). TMS results indicate that homogenization of the amorphous phase occurs by interdiffusion of Ni and Fe in Fe(Si,P)-rich and Ni(Si,P)-rich zones respectively. Annealing induces structural relaxation of stresses induced by milling, growth of bcc Fe(Si) crystallites, precipitation of bcc Fe(Si) and fcc Ni–Fe, and minor phases of Ni-rich silicides and (Fe, Ni) phosphides. The main ferromagnetic phase is bcc Fe(Si) for Fe₄₀Ni₄₀P₁₀Si₁₀ powders obtained after milling for 32 h. However, it is fcc Fe–Ni for the same alloy after milling for 64 h. In the later powders, as well as for alloys with x = 6 and 14 milled for 32 h, the fcc Fe–Ni shows the Invar magnetic collapse.     

NMR study of rapidly quenched crystalline and amorphous Fe-B alloys

Amorphous and microcrystalline Fe-B alloys (4–25 at % B) obtained by rapid quenching of the melt were studied using the pulsed nuclear magnetic resonance (NMR) of ¹¹B nuclei at 4.2 K. Alloy samples were prepared from both a natural isotope mixture and a mixture of the ⁵⁶Fe and ¹¹B isotopes. The NMR spectra were measured as a function of the boron content. The maximum hyperfine fields at the ¹¹B nuclei sites are 25–29 kOe and overlap the values of the hyperfine fields at the ¹¹B nuclei sites in the tetragonal and orthorhombic Fe₃B phases and also in the α-Fe phase containing boron as a substitutional impurity. The short-range order and local atomic structure of the amorphous Fe-B alloys were determined. The amorphous alloys are found to consist of microregions (clusters) with a short-range order similar to that in the tetragonal or orthorhombic Fe₃B phase or the α-Fe phase.     

Structural organization of icosahedral coordination polyhedra in a molecular dynamics model of the Ni60Ag40 metallic glass

Features of the formation of a percolation cluster structure composed of interpenetrating and contacting icosahedra during the glass transition in an amorphous Ni₆₀Ag₄₀ alloy have been studied using the molecular-dynamics method and statistical geometric analysis. Data on the morphology of clusters composed entirely of the interpenetrating icosahedra and on the character of their conjugation in the percolation cluster are presented.     

Local atomic structures of amorphous Pd80Si20 alloys and their configuration heredity in the rapid solidification

The local atomic structures of amorphous Pd₈₀Si₂₀ alloys and their configuration heredity in the rapid solidification are investigated by a molecular dynamics simulation with the help of cluster-type index method based on Honeycutt–Anderson bond-type index and an inversely tracking technique of atomic trajectories. Their short-range orders are found to be various Kasper clusters as well as their distorted configurations, and among which (10 2/1441 8/1551) bi-capped square Archimedean anti-prism (BSAP) clusters are dominated, e.g. Si-centred Pd₁₀Si₁ clusters. These Kasper clusters mainly exist in the form of isolated basic clusters. Few medium-range orders can be detected, especially for Si-centred Kasper clusters. Similarly to icosahedrons of Cu–Zr amorphous alloys, their sustainable configuration heredity also occurs firstly in the super-cooled liquid region, and BSAP clusters have higher onset temperature T_onset and bigger descendible fraction F than other Kasper clusters in the rapid solidification of Pd₈₀Si₂₀ alloys.     

First-principle study of the structural, electronic, and magnetic properties of amorphous Fe-B alloys

The structural, electronic, and magnetic properties of amorphous Fe_100−xB_x alloys (x=9, 17, 25, 27.3, 33.3, 36.3) are investigated using first-principles calculations. In these amorphous alloys, the short-range order is manifested as a series of Fe- or B-centered polyhedra such as tricapped trigonal prism, icosahedron, and bcc-like structural unit. The electron densities of states of the amorphous alloys resemble those of crystalline Fe borides, which further confirm the similarity of the local order in the amorphous and crystalline phases. All B atoms carry small negative moments of about −0.1μ_B, while small negative moments are also found on very few Fe sites for the Fe-rich compositions (x=9, 17). The average magnetic moment per Fe atom decreases nonlinearly with increasing B composition, which can be associated with the nonlinear relationship between mass density and composition.     

Relevance of Fe atomic volumes for the magnetic properties of Fe-rich metallic glasses

The atomic volume V_a-Fe that can be assigned to Fe atoms in Fe–metalloid (Fe–MD) and Fe–early transition metal (Fe–TE) glasses was deduced in a previous paper (I. Bakonyi, Acta Materialia 53 (2005) 2509) from an analysis of available density data for such amorphous alloys. In the present paper, based on a similarity of the amorphous and face-centered cubic (fcc) structures, the distinctly different magnetic behaviors of these two families of amorphous alloys are discussed in terms of the relative position of V_a-Fe and the critical volume V_fcc?-Fe≈11.7 Å³/atom separating the so-called low-spin (LS) and high-spin (HS) state of fcc-Fe. For Fe–MD systems, V_a-Fe is found to be definitely larger than V_fcc*-Fe whereas for Fe-TE systems V_a-Fe is fairly close to V_fcc*-Fe. Since in topologically disordered alloys a distribution of atomic volumes is inherently present, in Fe–MD glasses the Fe atoms can be assumed to exhibit exclusively the HS state whereas in Fe–TE amorphous alloys a comparable fraction of Fe atoms can be either in the LS or the HS state. According to previous theoretical band structure calculations, an antiferromagnetic state can also be stable just around V_fcc*-Fe. The simultaneous presence of Fe atoms with such a rich variety of magnetic states due to the specific position of the average of the atomic volume distribution can well explain the complex magnetic behavior observed in Fe-rich Fe–TE metallic glasses such as, e.g., in amorphous Fe–Zr alloys around 90 at% Fe.     

First-principles study of ground- and metastable-state properties of XO (X = Be,Mg, Ca,Sr, Ba,Zn and Cd)

The evolution of the local atomic order of an amorphous Ni₄₆Ti₅₄ alloy produced by mechanical alloying as a function of temperature was studied by synchrotron X-ray diffraction (XRD) and differential scanning calorimetry (DSC) techniques. XRD measurements at several temperatures (25 °C, 350 °C, 412 °C, 430 °C, 450 °C and 515 °C) were performed and analyzed using the reverse Monte Carlo (RMC) simulations method or the Rietveld refinement procedure. The experimental total structure factor for samples at 25 °C and 350 °C, which are amorphous in nature, were simulated by using the RMC method, and the local structures of the alloy at both temperatures were determined, indicating a decrease in its density as the temperature increases. At 412 °C, the XRD pattern shows a partially crystalline sample, indicating that the crystallization process is in progress. At 430 °C, 450 °C and 515 °C, the XRD measurements indicate the presence of two crystalline phases, NiTi and NiTi₂, whose structural parameters (lattice parameters, coherently diffracting domains (CDD) sizes, microstrains and relative amount of phases) were determined using the Rietveld refinement procedure. DSC measurements at different heating rates furnished the crystallization temperature, enthalpy and activation energy of the crystallization process, and these values are similar to those found in other amorphous alloys of the Ni-Ti system. They also showed the existence of a second exothermic process, which was related to diffusive processes in the crystalline phases, which could be associated with the changes in the CDD sizes happening from 450 °C to 515 °C.     

Correlations between hyperfine parameters of Fe−Ni-B amorphous metals

The correlations between fluctuations in the⁵⁷Fe Mössbauer hyperfine parameters of the amorphous alloys (Fe_0.5Ni_0.5)_100?x B _x (x=16, 18, 20, 22 and 25 at%) and Fe_yNi_80?y B₂₀ (y=20, 25, 40 and 60 at%) have been determined. Values of the correlation between the fluctuations of the isomer shift and the fluctuations of magnetic hyperfine field, μ_N 〈ΔHΔδ〉 together with published values on similar amorphous systems are compared with correlation values for related crystalline phases. The lack of characteristic values suggests that the correlation values do not allow a link to be made between local structural units in amorphous alloy and crystalline phases.     

Magnetovolume effect in transition metal-metalloid amorphous alloys

The thermal expansion, spontaneous volume magnetostriction ω_s, forced volume magnetostriction $\text{(}\text{?ω}\text{?H}\text{)}$ and Young's modulus of amorphous Fe-B, Fe-P, Co-B and (Fe-M)₇₇Si₁₀B₁₃ (M = Cr, Mn, Co, Ni) alloys have been measured to make clear the magnetovolume effect in transition metal-metalloid amorphous alloys. The thermal expansion coefficient α, ω_s and $\text{(}\text{?ω}\text{?H}\text{)}$ are dependent on the number of d-electrons per transition metal atom n_eff calculated based on the charge transfer model. The n_eff vs. α, ω_s and $\text{(}\text{?ω}\text{?H}\text{)}$ curves are quite similar to the corresponding curves in fcc alloys. The maxima in those curves are, however, found at n_eff ≈ 8.2 for the amorphous alloys in contrast with n_eff ≈ 8.7 for the fcc Fe-Ni alloys. On the other hand, Young's modulus measured under the saturation of magnetization is governed by the molar volume, irrespective of n_eff. The magnetovolume effect in transition metal-metalloid amorphous alloys is discussed in connection with the instability of ferromagnetism of amorphous Fe.     

Mössbauer study of amorphous Fe2RE (RE=Ce,Er) alloys

Among amorphous Fe₂RE (RE=Er, Ce, Gd, La, Pr, Sm, Dy, Ho) alloys, Fe₂Ce exhibits a tendency toward short range order, while the other Fe₂RE compounds show clustering. However, we have almost no information about environments around Fe atoms. Using Mössbauer spectroscopy we have determined the quadrupole splitting distributionsP(QS) of two representative amorphous Fe₂RE (RE=Ce, Er) alloys, leading to local environments of Fe atoms. The analysis of the mixed magnetic dipole and quadrupole interactions in Fe₂Er shows two kinds of electrical field gradients (EFT) with the positive and negative signs in the sample, indicating a random packing of Fe atoms. Furthermore, the analyzed quadrupole splitting distributionP(QS) of Fe₂Er also supports random packing in this amorphous alloy. On the other hand, the amorphous Fe₂Ce alloy shows two kinds of distributions of quadrupole splitting; the major component indicating random packing and the minor component Ce-rich Ce-Fe clusters.     

Co100-xMnx合金在GaAs(001)表面的生长结构和磁性的实验研究

对Co_100-xMn_x合金在GaAs(001)表面的分子束外延生长、晶体结构和磁学性质进行了研究.结果表明,当0100-xMn_x合金薄膜是体材料中不存在的体心立方(bcc)结构,并且具有较强的铁磁性,当44100-xMn_x合金薄膜最初为bcc结构,随着厚度的增加,逐渐从bcc向面心立方(fcc)结构转化,最后成为完全的fcc结构,薄膜具有较 关键词：     

XAFS和XRD研究高能球磨对Fe70Cu30合金结构的影响

利用XRD和XAFS方法研究机械合金化Fe₇₀Cu₃₀二元金属合金随球磨时间的结构变化.XRD结果表明，球磨2 h后，部分金属Fe与Cu生成Fe-Cu合金；球磨20h后，金属Fe与Cu已完全合金化生成Fe-Cu合金，并只在2θ=44°处出现一个宽化的弱衍射峰，认为是在球磨20h后的Fe₇₀Cu₃₀合金中共存着fcc和bcc结构的Fe-Cu合金相.XAFS结果进一步表明，在球磨的初始阶段(2h)，fcc结构的Cu颗粒的晶 关键词： XAFS XRD 70Cu₃₀合金')" href="#">Fe₇₀Cu₃₀合金 机械合金化     

Experimental evidences of clusters with different short range order in amorphous alloys

⁵⁶Fe,⁵⁷Fe,¹⁰B and¹¹B isotopes were used for binary alloys. The signals of B (40,5 MHz) and Fe (43 MHz) from α-Fe in binary Fe−B crystalline and amorphous alloys were found besides the signals of these nuclei in t-and o-phase or clusters like these phases. The NMR on (51)V impurity nuclei in Fe−B alloys was used as well. Only amorphous Fe-(^<15 at.%B) alloys had the clusters with o-, t-Fe₃B and α-Fe short range order.     

Structural evolution of Ti50Cu50 on rapid cooling by molecular dynamics simulation

The structural evolution and atomic structure of the Ti₅₀Cu₅₀ compound have been investigated by means of molecular dynamics simulation using the generalized embedded-atom model (GEAM) potential. Gibbs free energy calculation manifests the large driving force of undercooled Ti₅₀Cu₅₀ for crystallization and thus the poor glass-forming ability. Radial distribution functions (RDFs) within the temperature range from 2000 K to 300 K are analyzed and reveal the increasing degree of short-range order and reducing periodic length between peaks on cooling. Atomic arrangement is characterized by the Voronoi tessellation method, showing that the frequency of icosahedral configurations is most sensitive to temperature and grows upon quenching while that of the others remains relatively stable. The thermal behavior of the structure factors follows the Debye model up to the supercooled liquid temperature. The structural investigation of amorphous Ti₅₀Cu₅₀ demonstrates that there exist a variety of polyhedral configurations in Ti₅₀Cu₅₀ amorphous alloy, where icosahedral and bcc clusters are the major types. Due to the existence of bcc clusters and the other distorted polyhedra other than full icosahedra, the structural analysis reconfirms the inference from the Gibbs free energy calculation.     

Crystallization of amorphous Fe100−xPx (13x24) alloys

A study of the structure change with temperature in amorphous Fe₁₀₀−xP_x (13 x 24) alloys was carried out by measuring magnetization and thermal expansion and also by structural analysis using X-ray diffraction and differential thermal analysis (DTA). The structure of the amorphous alloys relaxes (the decrease of excess free volume) at temperatures 100–150 K below the crystallization temperatures. The alloys with x 15 transform into (α-Fe + amorphous) at about 600 K. The alloys with x15 transform into (α-Fe+amorphous+Fe₃P) at about 600 K. With further heating, the alloys transform into (α-Fe+Fe₃P) both of which are stable phases from the equilibrium phase diagram.     

快凝Pd82Si18合金原子团簇的演化特性及遗传机制

采用分子动力学(MD)模拟计算,对Pd82Si18合金快凝过程中基本原子团簇的遗传特性、演化趋势和结构稳定性进行了研究.团簇类型指数法(CTIM)分析表明:非晶固体中Si原子为中心的(102/14418/1551)双帽阿基米德反棱柱(BSAP)团簇数目占据优势.快凝过程中,BSAP结构团簇具有最大的遗传分数,并且其他以Si原子为中心的Kasper团簇大多都会向BSAP结构团簇转变.通过对Si原子为中心的Kasper基本团簇电子性质第一性原理计算发现,体系中BSAP团簇的结合能最低,结构稳定性较高,与分子动力学计算结果一致.     

Influence of composition on hyperfine interactions in FeMoCuB nanocrystalline alloy

Influence of varying Fe/B ratio upon hyperfine interactions is investigated in the Fe_91?x Mo₈Cu₁B_x rapidly quenched alloys. They are studied both in the as-quenched (amorphous) state as well as after one-hour annealing at different temperatures ranging from 330 °C up to 650 °C. Such a heat treatment causes significant structural changes featuring a formation of nanocrystalline bcc-Fe grains during the first crystallization step. At higher annealing temperatures, a grain growth of bcc-Fe and occurrence of additional crystalline phases are observed. The relative fraction of the crystalline phase governs the development of magnetic hyperfine fields in the residual amorphous matrix even if this was fully paramagnetic in the as-quenched state. The development of hyperfine interactions is discussed as a function of annealing temperature and composition of the investigated alloys. ⁵⁷Fe Mössbauer spectrometry was used as a principal analytical method. Additional information related to the structural arrangement is obtained from X-ray diffractometry. It is shown that in the as-quenched state, the relative fraction of magnetic hyperfine interactions increases as the amount of B rises. In partially crystalline samples, the contribution of magnetic hyperfine interactions inside the retained amorphous matrix increases with annealing temperature even though the relative fraction of amorphous magnetic regions decreases.     

判定金属玻璃微观结构中的二十面体类团簇

基于Voronoi几何分形法, 分析了理想二十面体团簇和ZrCu二元金属玻璃中各种团簇的结构特点, 提出了一种判定金属玻璃原子结构中二十面体类团簇的方法. 并选取三个ZrCu 非晶成分作为研究对象, 基于Voronoi团簇, 利用该方法提取了各种构型团簇, 证实其中四种构型团簇的基本几何结构与理想二十面体相似, 并具有同样近似于理想二十面体的高致密度、高规则度和高五次对称性, 因此可称之为二十面体类团簇. 此类二十面体类团簇可作为金属玻璃的主要结构单元, 普遍存在于非晶结构中; 二十面体类团簇及其连接能包含几乎所有的原子, 从而形成非晶结构. 研究结果提供了一种新的团簇判定方法, 有助于从微观结构层面分析合金中的非晶形成机理.     

Microscopic collective dynamics of atoms in the amorphous metallic alloy Ni33Zr67

The structural properties and microscopic collective dynamics of atoms in the amorphous metallic alloy Ni₃₃Zr₆₇ are studied using molecular dynamics simulations with a pair-additive model potential. The calculated equilibrium structural and dynamic characteristics are compared with experimental data on neutron diffraction and inelastic X-ray scattering. Theoretical analysis of the structural relaxation of microscopic density fluctuations for amorphous metallic alloys is performed within the Lee’s recurrent relation approach. The results of theoretical calculations for the intensity of scattering I(k, ω) for the amorphous metallic alloy Ni₃₃Zr₆₇ are in good agreement with the results of computer simulation and experimental inelastic X-ray scattering data. The low-frequency excitations observed in the longitudinal current spectra are related to the vibrational motions of individual atom clusters, which include Ni and Zr atoms.