Erosion and Abrasion Resistance,Mechanical Properties,and Structure of the TiN,Ti–Cr–Al–N and Cr–Al–Ti–N Coatings Deposited by CFUBMS

Protection of Metals and Physical Chemistry of Surfaces - The results of structural studies and mechanical, abrasion, and erosion tests of single-layer and multi-layer TiN,...     

Microstructure,Mechanical Properties and Corrosion Behavior of Extruded Mg–Zn–Ag Alloys with Single-Phase Structure

Mg–Zn–Ag alloys have been extensively studied in recent years for potential biodegradable implants due to their unique mechanical properties,biodegradability and biocompatibility.In the present study,Mg–3Zn-x Ag(wt%,x=0.2,0.5 and0.8)alloys with single-phase crystal structure were prepared by backward extrusion at 340°C.The addition of Ag element into Mg–3Zn slightly influences the ultimate tensile strength and microstructure,but the elongation firstly increases from12%to 19.8%and then decreases from 19.8%to 9.9%with the increment of Ag concentration.The tensile yield strength,ultimate tensile strength and elongation of Mg–3Zn–0.2Ag alloy reach up to 142,234 MPa and 19.8%,respectively,which are the best mechanical performance of Mg–Zn–Ag alloys in the present work.The extruded Mg–3Zn–0.2Ag alloy also possesses the best corrosion behavior with the corresponding corrosion rate of 3.2 mm/year in immersion test,which could be explained by the single-phase and uniformly distributed grain structure,and the fewer twinning.     

Microstructure,Oxidation Resistance and Mechanical Properties of Nb–Y–N Films by Reactive Magnetron Sputtering

Protection of Metals and Physical Chemistry of Surfaces - Composite Nb–Y–N films with different yttrium content (Y/(Nb + Y), at %) were prepared by reactive magnetron sputtering and the...     

Structure and Properties of Coatings in the Cr–B–C–N System Obtained Using a CrB2 Cathode by the Method of Pulsed Cathode-Arc Evaporation P-CAE in Ar,N2, and C2H4 Media

Protection of Metals and Physical Chemistry of Surfaces - The technology of pulsed cathode-arc evaporation (P-CAE) has been successfully applied for coating deposition in the...     

Thermal Stability and Electrochemical Properties of Ti–Al–Mo–Ni–N Coatings Fabricated by Arc-PVD

Protection of Metals and Physical Chemistry of Surfaces - The electrochemical properties of Ti–Al–Mo–Ni–N coatings with a molybdenum content of 20 and 25 at % fabricated by...     

Thermodynamic and structural characterization of the Mg–Li–N–H hydrogen storage system

The Mg–Li–N–H system is a very promising hydrogen storage material due to its high capacity, reversibility and moderate operating conditions. Some of thermodynamic and structural properties for this system are characterized here. Pressure-composition isotherms are measured and presented in this paper for absorption–desorption at 220, 200 and 180 °C. Powder X-ray diffraction (XRD) and Fourier Transform Infrared (FTIR) analysis were carried out for samples at various degrees of hydrogenation. These results provide information about the structural changes during absorption/desorption. The mixture of (2LiNH₂ + MgH₂) partially converts to (Mg(NH₂)₂ + 2LiH) when heated at 220 °C and 100 bar of hydrogen without undergoing desorption. Based on two distinct parts which appear in all of the pressure-composition isotherms (180–220 °C), two reactions taking place isothermally in hydrogen absorption/desorption are proposed for the material starting with (2LiNH₂ + MgH₂) or (Mg(NH₂)₂ + 2LiH). These reactions include a single solid-phase reaction, corresponding to the sloping region for hydrogen weight percent (Hwt%) smaller than 1.5%, and a multiple-phase reaction, corresponding to a plateau region for Hwt.% > 1.5 in the isotherms. During hydrogen absorption/desorption, the single-solid-phase reaction corresponds to the forming/consuming of NH₂ which is bonded to Li and the multiple-solid-phase reaction corresponds to forming/consuming Mg(NH₂)₂ and LiH. A mechanism for the sorption reactions has been proposed.     

Mechanical Properties and Weld Properties of Beta-21S

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Characterization of Microstructure and Mechanical Properties of Mg–8Li–3Al–1Y Alloy Subjected to Different Rolling Processes

The mechanical properties and microstructure evolution of Mg–8Li–3Al–1Y alloy undergoing different rolling processes were systematically investigated. X-ray diffraction, optical microscope, scanning electron microscopy, transmission electron microscopy as well as electron backscattered diffraction were used for tracking the microstructure evolution. Tensile testing was employed to characterize the mechanical properties. After hot rolling, the MgLi₂Al precipitated in β-Li matrix due to the transformation reaction: β-Li?→?β-Li?+?MgLi₂Al?+?α-Mg. As for the alloy subjected to annealed hot rolling, β-Li phase was clearly recrystallized while recrystallization rarely occurred in α-Mg phase. With regard to the microstructure undergoing cold rolling, plenty of dislocations and dislocation walls were easily observed. In addition, the microstructure of alloys subjected to annealed cold rolling revealed the formation of new fresh α-Mg grains in β-Li phase due to the precipitation reaction. The mechanical properties and fracture modes of Mg–8Li–3Al–1Y alloys can be effectively tuned by different rolling processes.     

Mechanical Properties and Microstructural Behaviour of Microwave Sintered WC–Co

Metals and Materials International - Cemented carbides have been of great interest within industrially manufacturable hard materials for their mechanical properties. Microwave sintering is known...     

Investigation of Structural,Electronic and Mechanical Properties of Rubidium Metal Hydrides RbMH_4(M=B,Al, Ga)

Ab initio calculations are performed to investigate the structural stability, electronic structure and mechanical properties of rubidium metal hydrides RbMH4(M = B, Al, Ga) for five different crystal structures, namely hexagonal(P63mc), tetragonal(P42/nmc), tetragonal(P421c), orthorhombic(Pnma) and monoclinic(P21/c). Among the considered structures, tetragonal(P421c) phase is found to be the most stable one for these metal hydrides at normal pressure. A pressure-induced structural phase transition from tetragonal(P421c) to monoclinic(P21/c) phase is observed in all the three metal hydrides. The electronic structure reveals that these hydrides are wide band gap semiconductors. The calculated elastic constants indicate that these alkali metal tetrahydrides are mechanically stable at normal pressure.     

(TiB2+Al3Ti)/Al-4.5Cu原位复合材料的相结构与力学性能

采用混合盐反应法制备(TiB2 Al3Ti)/Al-4.5Cu原位复合材料,测试其室温力学性能,并通过OPM、TEM等观察其微观组织.结果表明:增强相TiB2和Al3Ti弥散分布在α-Al中,颗粒的平均尺寸约100～300nm TiB2呈小圆片状,α-Al的(200)晶面与TiB2的(101)晶面存在局部共格关系,并有[011]Al∥[010]TiB2;Al3Ti呈棒状,几乎与α-Al完全共格,并有[121]Al∥[010]Al3Ti.(TiB2 Al3Ti)/Al-4.5Cu原位复合材料强韧化的主要机制为细晶强化和弥散强化.     

The impact of the magnetic impurity phases on the magnetic behavior in valence fluctuating compound Ce2Rh3Ge

Magnetic properties of the Ce₂Rh₃Ge compound are studied by combined investigations involving magnetization and susceptibility measurements, electron microscopy with energy dispersive analysis, X-ray photoelectron spectroscopy (XPS) as well as band structure calculations. Our calculations well agree with the experimental XPS data and predict non-magnetic ground state for the Ce₂Rh₃Ge. We attribute the previously reported weak magnetic ordering in the Ce₂Rh₃Ge to the presence of the magnetic impurity phase composed mainly from the Ce₅RhGe₂. The amount of the impurity phase determined from structural investigations explains quantitatively magnetic properties published in previous reports. The magnetic ground state of Ce₅RhGe₂ phase was determined from the DFT based calculations.     

First principles study on the phase stability and mechanical properties of MoSi2 alloyed with Al,Mg and Ge

The phase stability, mechanical properties and electronic structure of C11_b and C40 MoSi₂ with alloying elements Al, Mg and Ge were systematically investigated using first principles methods. The calculated lattice constants and elastic constants of C11_b and C40 MoSi₂ are in good agreement with the previous results. It is found that there is a phase transition from C11_b to C40 when the concentrations of Al and Mg reach ∼7 at.% and ∼6 at.%, respectively. Based on the elastic constants, the anisotropy, ductility, hardness and melting temperatures are presented for MoSi₂ with alloying elements. For C11_b, the ductility will be enhanced by increasing the concentrations of Al or Mg. Simultaneously, hardness will be reduced by the increasing of Al or Mg. Ge have a reverse effects. For C40, the ductility is reduced weakly by Al or Mg. In addition, the effects of substitution of Mo by Nb with Si substitution of Si by Al, Mg and Ge are also investigated. Nb and Mg codoping can improve the ductility of MoSi₂. Finally, the density of states is used to analysis the effects of alloying elements on the mechanical properties, and the results are in consistent with the predictions based on elastic constants.     

Y掺杂MgZn2稳定性、电子结构和力学性能的第一性原理计算

目的 稀土元素Y掺杂是改善7xxx系铝合金断裂韧性的重要途径,然而因其掺杂量极低,通过实验很难测定微量Y对7xxx系铝合金析出相及强韧机制产生的作用,限制了7xxx系铝合金的进一步发展。采用第一性原理计算方法探究Y掺杂对7xxx系铝合金中重要析出相MgZn2的影响机理,为7xxx系铝合金的微合金化强韧机理研究提供理论依据。方法 构建适于第一性原理计算、Mg/Zn的原子数分数比为1∶2的晶体模型,Y原子通过替换Mg或Zn原子的方式进行掺杂,通过能量计算、电子计算和弹性常数计算等分析Y掺杂对MgZn2能量稳定性、电子结构和力学性能的影响机理。结果 经Y掺杂后,形成3种固溶体Mg3Zn8Y、Mg4Zn7Y-1和Mg4Zn7Y-2,它们的形成热均小于0,即它们均可自发形成且稳定存在。通过结合能计算发现,3种固溶体的结合能都小于MgZn2的结合能,说明Y掺杂促进了MgZn2的稳定性。通过电子结构分析发现,Y掺杂后与Mg、Zn原子形成强的共价键,增强了体系的稳定性,Mg-Zn原子间形成了强离子键,MgZn2中Zn-Zn原子间的共价键变为强离子键。力学性能计算结果表明,经Y掺杂后MgZn2的硬度降低、韧性上升, 即Y掺杂增强了7xxx系铝合金中重要弥散析出相MgZn2的韧性,从而提升了7xxx系铝合金的断裂韧性和抗疲劳能力。结论 基于计算结果分析得出,Y掺杂提升了MgZn2的稳定性、键合强度和断裂韧性,相关计算分析为微量Y掺杂增强7xxx系铝合金断裂韧性的实验分析提供了指导。     

Zr-Be二元体系金属间化合物结构、电子、力学和热力学性能的第一性原理研究

基于密度泛函理论和广义梯度近似（GGA）方法,对Zr-Be二元合金中金属间化合物ZrBe₂、ZrBe₅、ZrBe₁₃和Zr₂Be₁₇的结构、电子、力学和热力学性能进行了第一性原理计算。优化后的0 K点阵参数与已有的实验结果基本一致,证明了计算的可靠性。通过计算得到的形成焓和结合能表明,所有的金属间化合物都能在0 K自发形成,其中ZrBe₅的合金化能力最强,ZrBe₂的结构稳定性最好。随后,电子态密度（DOS）也被用于了解金属间化合物的稳定性。采用应力-应变法计算了这些金属间化合物的独立弹性常数。在此基础上,利用Voigt-Reuss-Hill近似推导出了多晶材料的体模量B、剪切模量G、杨氏模量E、泊松比ν和各向异性A等力学参数。此外,利用Pugh准则、泊松比和柯西压力对金属间化合物的延性行为进行了分析。在热力学性能方面,除了利用准调和近似（QHA）计算晶格振动能量、体模、热膨胀系数和比热随温度变化外,所有的声子色散曲线都说明了这些金属间化合物的动态稳定性。     

Structural stability of some CsCl structure HfTM (TM = Co, Rh, Ru, Fe) compounds

In order to investigate Hf-TM (TM = Fe, Co, Rh, Ru) phase diagrams in the region of 50:50% atomic ratio, we performed ab initio Full-Potential Linearized Augmented Plane Waves calculations of the most stable Hf and TM elemental phases and HfTM compounds of the CsCl and CuAu structure types. The obtained electronic structures, cohesive energies and enthalpies of formation are discussed and compared to some of the existing models and available experimental data. The non-existing compound HfFe is found to be at least metastable, and the reason for its absence from the phase diagram is discussed.     

Electronic structure of LiSi

Silicon is of special interest in lithium-ion batteries (LIBs) since it has large theoretical specific capacity or volumetric capacity. The crystal structure, charge distribution and density of states of LiSi as the Li-poorest side compound at the start of Li intercalation mechanism for Si anode in LIBs has been studied by using density functional theory (DFT) calculations. The triangular pyramids are formed by four Li atoms in LiSi. Compared to the charge density of crystalline Si, the SiSi covalent bonds in LiSi become weak due to Li intercalation. On the other hand, the electrons around the Li atoms in LiSi increase compared to those in metallic Li. The Li atoms in LiSi have negative charge of 0.83–0.84. These electrons, which are transferred from p electrons in the Si atoms, are mainly made of p electrons of the Li atoms. When considering the lithium intercalation reaction from crystalline Si to LiSi, the average intercalation voltage is about 0.4 V.     

Crystal, electric transport properties and electronic structures of the Ti5Me1−xSb2+x series of compounds (MeCr, Mn, Fe, Co, Ni, Cu)

The Ti₅Me_1−xSb_2+x compounds where MeCr, Mn, Fe, Co, Ni, Cu, were synthesized and their crystal structure was determined (W₅Si₃ structure type, space group I4/mcm). The transport properties were investigated by means of electrical resistivity and Seebeck coefficient measurements in the temperature range 80–380 K. All the investigated compounds exhibit metallic-like type of conductivity confirmed by electronic structure calculations based on Density Functional Theory.     

Effects of X (V, W, Mo, Hf, Ta, Zr) additions on the ideal cleavage fracture of Cr2Nb: First-principles determination

The effects of the additive elements X (V, W, Mo, Hf, Ta and Zr) on the ideal cleavage fracture of the C15 Cr₂Nb were investigated using the first-principles method. The brittle cleavage energy G_c and critical stress σ_c were calculated. The results show that V on Cr sites and X (W and Zr) on Nb sites can increase the cleavage strength of Cr₂Nb, while X (W and Mo) on Cr sites and X (Mo, Ta and Hf) on Nb sites can reduce the cleavage strength of Cr₂Nb. Our results are consistent with available experimental ones. We also find that the effect of the element W on the cleavage strength of Cr₂Nb strongly depends on its site preference in Cr₂Nb. The charge densities induced by the additive elements X were also calculated in order to reveal the origin of the effects of X on the ideal cleavage fracture of Cr₂Nb.