The formation and electronic structures of 3d transition-metal atoms doped in silicon nanowires

Using first-principles methods, we systematically study the mechanism of defect formation and electronic structures for 3d transition-metal impurities (V, Cr, Mn, Fe, and Co) doped in silicon nanowires. We find that the formation energies of 3d transition-metal impurities with electrons or holes at the defect levels always increase as the diameters of silicon nanowires decrease, which suggests that self-purification, i.e., the difficulty of doping in silicon nanowires, should be an intrinsic effect. The calculated results show that the defect formation energies of Mn and Fe impurities are lower than those of V, Cr, and Co impurities in silicon nanowires. It indicates that Mn and Fe can easily occupy substitutional site in the interior of silicon nanowires. Moreover, they have larger localized moments, which means that they are good candidates for Si-based dilute magnetic semiconductor nanowires. The doping of Mn and Fe atom in silicon nanowires introduces a pair of energy levels with t(2) symmetry. One of which is dominated by 3d electrons of Mn or Fe, and the other by neighboring dangling bonds of Si vacancies. In addition, a set of nonbonding states localized on the transition-metal atom with e symmetry is also introduced. (C) 2008 American Institute of Physics. [DOI: 10.1063/1.3000445]

First-principles study of transition metal impurities in Si

By using ab initio electronic structure calculations within density functional theory, we study the structural, electronic, and magnetic properties of Si doped with a transition metal impurity. We consider the transition metals of the 3d series V, Cr, Mn, Fe, Co, and Ni. To get insight into the level filling mechanism and the magnetization saturation, we first investigate the transition metal-Si alloys in the zinc-blende structure. Next, we investigate the doping of bulk Si with a transition metal atom, in which it occupies the substitutional site, the interstitial site with tetrahedral symmetry, and the interstitial site with hexagonal symmetry. It is found that all of these transition metal impurities prefer an interstitial position in Si. Furthermore, we show that it is possible to interpret the electronic and magnetic properties by using a simple level filling picture and a comparison is made to Ge doped with the same transition metal atoms. In order to get insight into the effect of a strained environment, we calculate the formation energy as a function of an applied homogeneous pressure and we show that an applied pressure can stabilize the substitutional position of transition metal impurities in Si. Finally, the energies of the ferromagnetic states are compared to those of the antiferromagnetic states. It is shown that the interstitial site of the Mn dopant helps us to stabilize the nearest neighbor substitutional site to realize the ferromagnetic state. For doping of Si with Cr, a ferrimagnetic behavior is predicted.

Determination of ultra-trace concentrations of elements in high purity tellurium by inductively coupled plasma mass spectrometry after Fe(OH)(3) coprecipitation

In this work, a method was established for the determination of impurities in high purity tellurium by inductively coupled plasma mass spectrometry (ICP-MS) after Fe(OH)(3) coprecipitation. After comparison of coprecipitation ability and separation efficiency between Fe(OH), and Al(OH)(3), Fe(OH)(3) was chosen as the precipitate. A separation factor of 160 for 200 mg tellurium was obtained under conditions of pH 9 and 2 mg of Fe3(+). The 13 elements, such as Bi, Sn, Pb, In, Tl, Cd, Cu, Co, Ni, Zn, Ti, Be and Zr, could be almost completely coprecipitated under these conditions. In addition, Te memory effect imposed on the ICP-MS instrument was assessed, as well as Te matrix effect that caused the low recovery of Ga, As, Sb and V in real sample was discussed. Finally, the method was evaluated through recovery test and was applied to practical sample analysis, with detection limits of most of the elements being below 0.15 mug g(-1) and R.S.D. below or at approximately 10%, which indicated that this method could fully satisfy the requirements for analysis of 99.999% similar to 99.9999% high purity Te.

Anomalous Thermal Stability of Nd-Fe-Co-Al Bulk Metallic Glass

The thermal stability of Nd60Fe20Co10Al10 bulk metallic glass (BMG) has been studied by differential scanning calorimetry (DSC), dynamic mechanical thermal analysis (DMTA), isochronal dilatation and compression tests. The results show that the glass transition of the BMG takes place quite gradually between about 460 and 650 K at a heating rate of 0.17 K/s. Several transformation processes are observed during continuous heating with the first crystallization process beginning at about 460 K, while massive crystallization takes place near the solidus temperature of the alloy. The positive heat of mixing between the two major constituents, Nd and Fe, and, consequently, a highly inhomogeneous composition of the attained amorphous phase are responsible for the anomalous thermal stability in this system. (C) 2002 Acta Materialia Inc. Published by Elsevier Science Ltd. All rights reserved.

Nonequilibrium microstructures and their evolution in a Fe-Cr-W-Ni-C laser clad coating

The laser-solidified microstructural and compositional characterization and phase evolution during tempering at 963 K were investigated using an analytical transmission electron microscope with energy dispersive X-ray analysis. The cladded alloy, a powder mixture of Fe, Cr, W, Ni, and C with a weight ratio of 10:5:1:1:1, was processed with a 3 kW continuous wave CO2 laser. The processing parameters were 16 mm/s beam scanning speed, 3 mm beam diameter. 2 kW laser power, and 0.3 g/s feed rate. The coating was metallurgically bonded to the substrate, with a maximum thickness of 730 mu m, a microhardness of about 860 Hv and a volumetric dilution ratio of about 6%. Microanalyses revealed that the cladded coating possessed the hypoeutectic microstructure comprising the primary dendritic gamma-austenite and interdendritic eutectic consisted of gamma-austenite and M7C3 carbide. The gamma-austenite was a non-equilibrium phase with extended solid solution of alloying elements and a great deal of defect structures, i.e. a high density of dislocations, twins, and stacking faults existed in gamma phase. During high temperature aging, in situ carbide transformation occurred of M7C3 to M23C6 and M6C. The precipitation of M23C6, MC and M2C carbides from austenite was also observed.

铁基抗高温磨损激光熔覆涂层强韧设计和研究II:Fe-Cr-C-W-Ni激光熔覆层的微观组织及性能

本文以对热工模具进行失效分析的基础上，利用激光熔覆技术，在５ＣｒＭｎＭｏ基础上设计并制备强韧兼备的抗高温磨损涂层。

Modeling Nonlinear Peeling of Ductile Thin Films-Critical Assessment of Analytical Bending Models Using FE Simulations

Three analytical double-parameter criteria based on a bending model and a two-dimensional finite element analysis model are presented for the modeling of ductile thin film undergoing a nonlinear peeling process. The bending model is based on different governing parameters: (1) the interfacial fracture toughness and the separation strength, (2) the interfacial fracture toughness and the crack tip slope angle, and (3) the interfacial fracture toughness and the critical Mises effective strain of the delaminated thin film at the crack tip. Thin film nonlinear peeling under steady-state condition is solved with the different governing parameters. In addition, the peeling test problem is simulated by using the elastic-plastic finite element analysis model. A critical assessment of the three analytical bending models is made by comparison of the bending model solutions with the finite element analysis model solutions. Furthermore, through analyses and comparisons for solutions based on both the bending model and the finite element analysis model, some connections between the bending model and the finite element analysis model are developed. Moreover, in the present research, the effect of different selections for cohesive zone shape on the ductile film peeling solutions is discussed.

Temperature Dependence of the Tribological Properties of Laser Re-Melted Al-Cu-Fe Quasicrystalline Plasma Sprayed Coatings

The aim of this study was to investigate the effect of temperature on tribological properties of plasma-sprayed Al-Cu-Fe quasicrystal (QC) coating after laser re-melting treatment. The laser treatment resulted in a more uniform, denser and harder microstructure than that of the as-sprayed coatings. Tribological experiments on the coatings were conducted under reciprocating motion at high frequency in the temperature range from 25 to 650 degreesC. Remarkable influence of temperature on the friction behavior of the coating was recorded and analyzed. Microstructural analysis indicated that the wear mechanisms of the re-melted QC coatings changed from abrasive wear at room temperature, to adhesive wear at 400 degreesC and severe adhesive wear at 650 degreesC owing to the material transfer of the counterpart ball. It was also observed that the ratio of the icosahedral (i)-phase to beta-Al-50(Fe,CU)(50) phase in the coating was higher after test at 400 'C than that at 650 'C. The variation of the ratio UP of coating and of the property of the counterpart ball and coating with the temperature are the two main factors influencing the wear mechanisms and value of the friction coefficient.

Deformation Behavior Of Fe-Based Bulk Metallic Glass During Nanoindentation

Fe-based bulk metallic glasses (BMGs) normally exhibit super high strength but significant brittleness at ambient temperature. Therefore, it is difficult to investigate the plastic deformation behavior and mechanism in these alloys through conventional tensile and compressive tests due to lack of distinct macroscopic plastic strain. In this work, the deformation behavior of Fe52Cr15Mo9Er3C15B6 BMG was investigated through instrumented nanoindentation and uniaxial compressive tests. The results show that serrated flow, the typical plastic deformation feature of BMGs, could not be found in as-cast and partially crystallized samples during nanoindentation. In addition, the deformation behavior and mechanical properties of the alloy are insensitive to the applied loading rate. The mechanism for the appearance of the peculiar deformation behavior in the Fe-based BMG is discussed in terms of the temporal and spatial characteristics of shear banding during nanoindentation.

Effect of Fe content on the thermal stability and dynamic mechanical behavior of NdAlNiCu bulk metallic glasses

The dependence of microstructure and thermal stability on Fe content of bulk Nd60Al10Ni10Cu20-xFex (0 less than or equal to x less than or equal to 20) metallic glasses is investigated by means of differential scanning calorimetry (DSC), X-ray diffraction (XRD) and high-resolution transmission electron micrograph (HRTEM). All samples exhibit typical amorphous feature under the detect limit of XRD, however, HRTEM results show that the microstructure of Nd60Al10Ni10Cu20-xFex alloys changes from a homogeneous amorphous phase to a composite structure consisting of clusters dispersed in amorphous matrix by increasing Fe content. Dynamic mechanical properties of these alloys with controllable microstructure are studied, expressed via storage modulus, the loss modulus and the mechanical damping. The results reveal that the storage modulus of the alloy without Fe added shows a distinct decrease due to the main a relaxation. This decrease weakens and begins at a higher temperature with increasing Fe content. The mechanism of the effect of Fe addition on the microstructure and thermal stability in this system is discussed in terms of thermodynamics viewpoints. (C) 2004 Elsevier B.V. All rights reserved.

Dislocations in the crystallites of nanocrystalline alpha-Fe - A molecular dynamics study

Molecular dynamics simulations are carried out in order to study the atomic structure of crystalline component, of nanocrystalline alpha-Fe when it is consolidated from small grains. A two-dimensional computational block is used to simulate the consolidation process. All the preset dislocations in the original grains glide out of them in the consolidation process, but new dislocations can generate when the grain size is large enough. It shows that dislocations exist in the consolidated material rather than in the original grains. Whether dislocations exist in the crystalline component of the resultant model nana-material depends upon grain size. The critical value of grain size for dislocation generation appears to be about 9 nm. This result agrees with experiments qualitatively.

Fe基块体非晶合金在纳米压入过程中的变形行为

Fe基块体非晶合金具有极高的强度但通常表现出显著的宏观脆性,因此用常规拉伸、压缩等方法对这类合金的塑性变形行为和机理的研究具有很大困难.利用纳米压入和单轴压缩方法研究了Fe_(52)Cr_(15)Mo_9Er_3C_(15)B_6块体非晶合金的变形行为,考查了不同加载速率和不同晶化程度对变形行为和力学性能的影响,结果表明铸态和不同晶化程度样品在所研究的加载速率范围内的塑性变形过程中均未出现锯齿流变现象.用剪切带的时间和空间特性探讨了这种Fe基块体非晶合金在纳米压入过程中的特殊变形行为及其形成机制.

原位生成TiC粒子在快凝Al-Fe合金中变化行为的研究

通过OM，SEM和TEM等手段研究了在常规铸态以及快速凝固Al-8wt％Fe合金中原位生成TiC粒子时棚组成及显微组织的变化。同时结合利用外加法制备的常规铸态和快速凝固Al-8wt％Fe/TiC合金的娃微组织变化，得出了原位反应TiC粒子的生成及其在合金熔体中的变化行为：在常舰铸态下生成的尺寸较大的八岍体TiC颗粒在快速凝固过程中将发生全部或部分溶解，在随后的怏冷过程中将重新析出并形成细小的TiC粒子，原位生成的TiC粒子在快速凝固过程中同样可以对α-Al起到促发形核的作用。

激光熔覆原位合成αFe(Al)/Fe_3Al涂层的研究

通过寻求工艺参数与Fe 2 8% (at)Al粉末的最佳匹配 ,利用激光熔覆和复合材料原位合成技术 ,制备了熔覆质量好的α Fe(Al) /Fe3Al涂层。该熔覆层为α Fe(Al)固溶体胞状组织基体上分布着黑色DO3结构Fe3Al质点 ,多数质点分布在晶界上 ,颗粒尺寸为 (10 0～ 30 0 )nm。EDAX线扫描结果表明 ,Al、Fe在整个涂层中分布比较均匀 ,无宏观偏析 ;Al、Fe成分在近界面及界面处缓慢过渡 ,涂层和基体发生互扩散 ,为冶金结合。熔覆层的显微硬度为 6 39HV0 2 ,比基体高 2倍 ,多道搭接处理对熔覆层的硬度影响不大。