First-principles investigation of the effects of B impurities on the mechanical properties of NiAl intermetallics

We have investigated the effects of B impurities on the structure and mechanical properties of NiAl intermetallics by using a first-principles pseudopotential total-energy method, based on the density functional theory with a generalized gradient approximation. We found that the impurity B atoms can either replace Ni atoms or Al atoms or both, depending on the surrounding environment. We demonstrated that the presence of B will cause an increase in brittleness and a decrease in the ductility of NiAl for the...     

Magnetic properties of RE2MnGe6 (RE = La,Ce) and YMn0.3Ge2 germanides

The magnetic data of RE₂MnGe₆ (RE = La, Ce) and YMn_0.3Ge₂ are reported. La₂MnGe₆ and Ce₂MnGe₆ crystallize in the orthorhombic Ce₂CuGe₆ structure type, space group Amm2 (No. 38). The non-stoichiometric YMn_0.3Ge₂ compound crystallizes with the orthorhombic CeNiSi₂-type structure (space group Cmcm (No. 36)). The studied RE₂MnGe₆ (RE = La, Ce) intermetallics are characterized by ferromagnetic properties with Curie temperatures 177 (La) and 150 K (Ce), respectively. For YMn_0.3Ge₂ the low-field magnetic measurements indicate the antiferromagnetic property below 395 K with the small ferromagnetic component. The values of the magnetic moments in the ordered state indicate the ferromagnetic ordering in La₂MnGe₆ and complex magnetic order with the ferromagnetic component in YMn_0.3Ge₂ and Ce₂MnGe₆. The hysteresis loop and values of the coercivity field indicate that these compounds are soft magnetic materials.     

Atomistic origin of the thermodynamic activation energy for self-diffusion and order-order relaxation in intermetallic compounds II: Monte Carlo simulation of B2-ordering binaries

Abstract

The validity of previously derived formulae expressing the activation energies for self-diffusion and ‘order–order’ relaxations in intermetallics in terms of the activation energies of more elementary processes involved in the phenomena is tested by simulation of particular binary systems. The simulation results were in good agreement with the tested formulae. It was shown that the relationship between the activation energies observed in triple-defect B2-ordering binaries, where the value of the activation energy for order–order relaxations is substantially lower than that for self-diffusion, does not hold in the case of non-triple-defect binaries. Using the tested formulae, the origin of the effect was elucidated and attributed to the atomistic origin of the tendency for triple-defect disordering.     

Correlation between valence electronic structure and magnetic properties in RCo_5(R=rare earth) intermetallic compound

The magnetisms of RCo_5(R = rare earth) intermetallics are systematically studied with the empirical electron theory of solids and molecules(EET).The theoretical moments and Curie temperatures agree well with experimental ones.The calculated results show strong correlations between the valence electronic structure and the magnetic properties in RCo_5 intermetallic compounds.The moments of RCo_5 intermetallics originate mainly from the 3d electrons of Co atoms and 4f electrons of rare earth,and the s electrons also affect the magnetic moments by the hybridization of d and s electrons.It is found that moment of Co atom at 2c site is higher than that at 3g site due to the fact that the bonding effect between R and Co is associated with an electron transformation from 3d electrons into covalence electrons.In the heavy rare-earth-based RCo_5 intermetallics,the contribution to magnetic moment originates from the 3d and 4f electrons.The covalence electrons and lattice electrons also affect the Curie temperature,which is proportional to the average moment along the various bonds.     

YMgGa as a hydrogen storage compound

The hydrogen absorption and desorption properties of the recently found ternary phase YMgGa have been studied. This compound absorbs 2.2 wt% hydrogen during the first cycle, but only 1.1 wt% can be stored reversibly for the following cycles under the applied pressure and temperature conditions. Hydrogen absorption and desorption properties were investigated by measuring the thermal desorption spectra and the pressure-composition isotherms while the crystal structure was determined using X-ray diffraction (XRD). The compound absorbs hydrogen at pressures above 0.2 MPa and 250 °C by decomposing into YH₃ and MgGa. This reaction is reversed when heating the hydride in a He atmosphere; hydrogen is released and the YMgGa phase is partially recovered together with YGa₂ and YH₂. The reformation of YMgGa occurs at temperatures below 450 °C on the expenses of hydrogen desorption from YH₂. This is not expected under these temperature conditions as YH₂ normally does not desorb hydrogen below 800 °C.     

Sputter‐deposited Ni/Ti double‐bilayer thin film and the effect of intermetallics during annealing

In the present study, a double bilayer of a Ni/Ti thin film was investigated. A nanoscale NiTi thin film is deposited in a Ni–Ti–Ni–Ti manner to form a double‐bilayer structure on a Si(100) substrate. Ni and Ti depositions were carried out by using d.c. and r.f. power, respectively, in a magnetron sputtering chamber. Four types of bilayers are formed by varying the deposition time of each layer (i.e. 15, 20, 25, and 30 min). The as‐deposited amorphous thin films were annealed at 300, 400, 500, and 600 °C for 1 h to achieve the diffusion in between the layers. Microstructures were analyzed using field‐emission scanning electron microscope and high‐resolution transmission electron microscope. It was found that, with the increase in annealing temperature from 300 to 600 °C, the diffusion at the interface and atomic migration on the surface increase. Cross‐sectional micrographs exhibited the interdiffusion between the two‐layer constituents, especially at higher temperatures, which resulted in diffusion patches along the interface. Phase analyses, performed by grazing incidence X‐ray diffraction, showed the formation of intermetallic compounds with some silicide phases that enhance the mechanical properties. Nanoindentation and atomic force microscopy were carried out to know the mechanical properties and surface profiles of the films. The surface finish is better at higher annealing temperatures. It was found that for annealing temperatures varying from 300 to 600 °C, the increase in annealing temperature resulted in a gradual increase in atomic‐cluster coarsening with improved adatom mobility. Copyright © 2016 John Wiley & Sons, Ltd.     

Mo基固溶体增韧Mo2Ni3Si金属硅化物合金高温滑动磨损性能

以Mo、Ni和Si金属粉末为原料,利用激光熔化沉积技术制备Mo基固溶体(Moss)增韧Mo2Ni3Si金属硅化物耐磨材料,在销-盘式摩擦磨损试验机上评价合金在400～550 ℃范围内的磨损性能,借助扫描电子显微镜观察合金磨损表面及其亚表面形貌.结果表明,Moss增韧Mo2Ni3Si金属硅化物合金在高温滑动条件下表现出反常的磨损率-温度关系,即磨损率随温度的升高而降低,其磨损表面光滑平整,没有显微切削和犁沟等特征,Moss树枝晶在试验温度下发生了轻微氧化.金属硅化物Mo2Ni3Si在磨损过程中起到了抗磨作用,韧性良好的Moss树枝晶有效地抑制了Mo2Ni3Si基体的裂纹扩展和显微剥落.合金在高温滑动条件下的主要磨损机理为软磨粒磨损和Moss相的轻微氧化.     

合金化元素Ru和Re在Ni3Al中的相互作用及其对力学性质的影响

采用基于密度泛函理论和广义梯度近似的第一原理方法,探究了Ru元素和Re元素在Ni₃Al中的相互作用及其对力学性质的影响.计算表明：在绝大多数化学计量比范围内,Ru原子优先占据Ni₃Al中的Ni位,Re原子优先占据Ni₃Al中的Al位,Ru和Re易于聚集分布,占据近邻的Ni-Al原子对.通过差分电荷密度图和态密度图分析得到Ru和Re掺杂会与近邻Ni原子产生轨道相互作用,Ru和Re之间也会产生轨道相互作用.通过计算弹性模量,应用经验判据得到Ru的加入使得Ni₃Al材料抗压缩能力和韧性明显增强,但硬度有所降低.而Ru、Re的同时加入使其抗压缩能力、韧性和硬度都有所增强.     

Magnetic properties of Fe2P-type R6CoTe2 compounds (R=Gd-Er)

The magnetic structure of the Fe₂P-type R₆CoTe₂ phases (R=Gd-Er, space group P6¯2m) has been investigated through magnetization measurement and neutron powder diffraction. All phases demonstrate high-temperature ferromagnetic and low-temperature transitions: T_C=220 K and T_CN=180 K for Gd₆CoTe₂, T_C=174 K and T_CN=52 K for Tb₆CoTe₂, T_C=125 K and T_CN=26 K for Dy₆CoTe₂, T_CN=60 K and T_N=22 K for Ho₆CoTe₂ and T_CN∼30 K and T_N∼14 K for Er₆CoTe₂.Between 174 and 52 K Tb₆CoTe₂ has a collinear magnetic structure with K₀=[0, 0, 0] and with magnetic moments along the c-axis, whereas below 52 K it adopts a non-collinear ferromagnetic one.Below 60 K the magnetic structure of Ho₆CoTe₂ is that of a non-collinear ferromagnet. The holmium magnetic components with a K₀=[0, 0, 0] wave vector are aligned ferromagneticaly along the c-axis, whereas the magnetic component with a K₁=[1/2, 1/2, 0] wave vector are arranged in the ab plane. The low-temperature magnetic transition at ∼22 K coincides with the reorientation of the Ho magnetic component with the K₀ vector from the collinear to the non-collinear state.Below 30 K Er₆CoTe₂ shows an amplitude-modulate magnetic structure with a collinear arrangement of magnetic components with K₀=[0, 0, 0] and K₁=[1/2, 1/2, 0]. The low-temperature magnetic transition at ∼14 K corresponds to the variation in the magnitudes of the M_Er^K0 and M_Er^K1 magnetic components.In these phases, no local moment was detected on the cobalt site.The magnetic entropy of Gd₆CoTe₂ increases from ΔS_mag=−4.5 J/kg K at 220 K up to ΔS_mag=−6.5 J/kg K at 180 K for the field change Δμ₀H=0-5 T.