Mechanical properties and oxidation behaviour of two-phase iron aluminium alloys with Zr(Fe,Al)2 Laves phase or Zr(Fe,Al)12 τ1 phase

Two-phase Fe-rich Fe–Al–Zr alloys have been prepared consisting of binary Fe–Al with a very low solubility for Zr and the ternary Laves phase Zr(Fe,Al)₂ or τ₁ phase Zr(Fe,Al)₁₂. Yield stress, flexural fracture strain, and oxidation behaviour of these alloys have been studied in the temperature range between room temperature and 1200 °C. Both the Laves phase and the τ₁ phase act as strengthening phases increasing significantly the yield stress as well as the brittle-to-ductile transition temperature. Alloys containing disordered A2+ ordered D0₃ Fe–Al show strongly increased yield stresses compared to alloys with only A2 or D0₃ Fe–Al. The binary and ternary alloys with about 40at.% Al and 0 or 0.8at.% Zr show the effect of vacancy hardening at low temperatures which can be eliminated by heat treatments at 400 °C. At higher Zr contents this effect is lost and instead an increase of low-temperature strength is observed after the heat treatment. The increase of the high-temperature yield strength of Fe-40at.% Al by adding Zr is much stronger than by other ternary additions such as Ti, Nb, or Mo. Tests on the oxidation resistance at temperatures up to 1200 °C indicate a detrimental effect of Zr already for additions of 0.1at.%.     

Atomistic simulations of grain boundary segregation in nanocrystalline yttria-stabilized zirconia and gadolinia-doped ceria solid oxide electrolytes

Hybrid Monte Carlo–molecular dynamics simulations are carried out to study defect distributions near Σ5(3 1 0)/[0 0 1] pure tilt grain boundaries (GBs) in nanocrystalline yttria-stabilized zirconia and gadolinia-doped ceria. The simulations predict equilibrium distributions of dopant cations and oxygen vacancies in the vicinity of the GBs where both materials display considerable amounts of dopant segregation. The predictions are in qualitative agreement with various experimental observations. Further analyses show that the degree of dopant segregation increases with the doping level and applied pressure in both materials. The equilibrium segregation profiles are also strongly influenced by the microscopic structure of the GBs. The high concentration of oxygen vacancies at the GB interface due to lower vacancy formation energies triggers the dopant segregation, and the final segregation profiles are largely determined by the dopant–vacancy interaction.     

Point defect concentrations of L1_2-Al_3X(Sc,Zr,Er)

The point defect concentrations of Ll_2-Al_3 X(Sc,Zr,Er) were systematically investigated using the firstprinciple calculations with thermodynamics approach.The results show that the constitutional point defects of offstoichiometric Ll_2-Al_3 X(Sc,Zr,Er) prefer to occur in X sublattice,that is X anti-site in X-rich alloy and X vacancy in Al-rich alloy,respectively.And A1 anti-site also has a high density in Al-rich Ll_2-Al_3 X(Sc,Er).It is found that the point defect concentrations of stoichiometric Ll_2-Al_3 X(Sc,Zr) follow in the sequence as: A1 vacancies(V_(A1)) X vacancies(V_X) X anti-sites(X_(Al)) A1 antisites(Al_X).The point defect concentration of stoichiometric Al_3 Er is similar to that of L12-A13 X(Sc,Zr).The result suggests that the A1 vacancy(V_(A1)) is a dominant point defect in L12-A13 X(Sc,Zr,Er).A simple parameter Hv_x-Hv_(Al) can be used for a rough estimation of the point defect concentrations in Ll_2-Al_3 X structure.Some rules of point defect concentrations for L1_2-Al_3 X(Sc,Zr,Er) are also revealed.     

Zr含量对Al3(ZrxEr1-x)相价电子结构与合金性能的影响

用固体与分子经验电子理论(EET)计算研究了微量元素Er,Zr添加到铝合金中产生的Al3Er和Al(ZrIxEr1-x)相的价电子结构,探讨了不同Zr含量对Al3(ZrxFr1-x)相各电子结构参数的影响.计算结果表明:随着Zr原子含量的增加,表征强度性能的最强键上的共价电子对数na和相结构形成因子S会减小,这说明合金...     

Bonding characteristics of micro-alloyed B2 NiAl in relation to site occupancies and phase stability

A recently developed mean-field model has been combined with first principles calculations of binding energy to investigate the site occupancies of micro-alloying elements and vacancies in NiAl as well as the stability of the micro-alloyed B2 phase with respect to disordering and second-phase formation. The theoretical results suggest that the transition metal elements in the same row of the periodic table increasingly tend to the Ni sublattice with increasing atomic number. Micro-alloying addition tends to decrease the vacancy concentration of NiAl alloys. Alloying with X that substitutes for Ni is predicted to have the sides of its solubility lobe parallel to the Ni–X side of the isotherm, but parallel to the Al–X side if X substitutes for Al. Micro-alloying was shown to raise the ordering temperature of the B2 phase over the corresponding binary alloy, in contrast with the effect of vacancies. Alloying effects on ordering temperature and the formation of point defects appear independent of the site substitution behaviour, and are less significant for 3d than for 4d and 5d transition metal elements.     

Effect of Zr addition on microstructures and mechanical properties of Ni-46Ti-4Al alloy

The microstructures and mechanical properties of Ni-(46-x)Ti-4Al-xZr (x = 0-8, at.%) alloys have been investigated by scanning electron microscopy (SEM), transmission electron microscopy (TEM), and mechanical tests. The results show that the Ni-Ti-Al-Zr alloys are composed of TiNi and (Ti, Al) 2 Ni with Zr as a solid solution element in both phases, and the third phase, (Zr, Ti, Al) 2 Ni, appears in Ni-40Ti-4Al-6Zr and Ni-38Ti-4Al-8Zr alloys. The compressive yield strength at room temperature increases with the increase of Zr content due to the solid-solution strengthening of Zr and precipitation strengthening of (Ti, Al, Zr) 2 Ni phase. However, the Ni-42Ti-4Al-4Zr alloy exhibits the maximum compressive yield strength at 873 and 973 K because of the softening of (Zr, Ti, Al) 2 Ni phase in the alloys with more Zr addition. The tensile stress-strain tests and the SEM fracture surface observations show that the brittle to ductile transition temperature of Ni-42Ti-4Al-4Zr alloy is between 873 and 923 K.     

块体非晶合金在低温下的剪切带特征

通过宏观洛氏压痕实验在低温(193K)下对玻璃转变温度和本征脆性具有显著差别的5种典型非晶合金(Mg65Cu25Gd10,La55Al25Cu10Ni5Co5,Pd43Cu27Ni10P20,Zr47.9Ti0.3Ni3.1Cu39.3Al9.4,Fe52Cr15Mo9Er3C15B6)的剪切带特征进行了研究。考查了剪切带间距和数量与归一化温度和材料本征脆性的关联,并根据放射状剪切带的夹角讨论了不同合金的压力敏感系数及其影响因素。     

Solute–vacancy binding in aluminum

Previous efforts to understand solute–vacancy binding in aluminum alloys have been hampered by a scarcity of reliable, quantitative experimental measurements. Here, we report a large database of solute–vacancy binding energies determined from first-principles density functional calculations. The calculated binding energies agree well with accurate measurements where available, and provide an accurate predictor of solute–vacancy binding in other systems. We find: (i) some common solutes in commercial Al alloys (e.g., Cu and Mg) possess either very weak (Cu), or even repulsive (Mg), binding energies. Hence, we assert that some previously reported large binding energies for these solutes are erroneous. (ii) Large binding energies are found for Sn, Cd and In, confirming the proposed mechanism for the reduced natural aging in Al–Cu alloys containing microalloying additions of these solutes. (iii) In addition, we predict that similar reduction in natural aging should occur with additions of Si, Ge and Au. (iv) Even larger binding energies are found for other solutes (e.g., Pb, Bi, Sr, Ba), but these solutes possess essentially no solubility in Al. (v) We have explored the physical effects controlling solute–vacancy binding in Al. We find that there is a strong correlation between binding energy and solute size, with larger solute atoms possessing a stronger binding with vacancies. (vi) Most transition-metal 3d solutes do not bind strongly with vacancies, and some are even energetically strongly repelled from vacancies, particularly for the early 3d solutes, Ti and V.     

Effect of minor Sc and Zr on microstructures and mechanical properties of Al-Zn-Mg based alloys

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Solute and vacancy segregation to a/4<1 1 1> and a/2<1 0 0> antiphase domain boundaries in Fe3Al

Segregation of solute atoms and vacancies to antiphase domain boundaries (APDBs) in Fe–Al alloys near the stoichiometry Fe₃Al (Fe–22–28 at.% Al) was studied using a phase-field model based on the Bragg–Williams approximation. Local equilibrium vacancy concentration was determined from experimental data for vacancy formation enthalpy and the configurational entropy of vacancies assuming that the formation enthalpy is independent of long-range order and chemical composition. Fe atoms and vacancies segregate to APDB with the phase-shift vector a/2<1 0 0>(D0₃-APDB) in crystals with stoichiometric composition (Fe–25 at.% Al) and with the Fe-rich composition, whereas both of them tend to be depleted in Al-rich crystals. On the other hand, Fe atoms and vacancies both segregate on APDBs with the phase-shift vector a/4<1 1 1>(B2-APDB) in all compositions studied. The effects of vacancy segregation on APDB energy and thickness is negligibly small; however, the vacancy concentration at the center of APDBs can be up to 80% larger than in the bulk, and therefore it is anticipated that the mobility of APDBs can be significantly affected by the segregation of vacancies as well as by that of solute atoms.     

化学成分对GH4169合金组织与力学性能的影响

针对不同Nb、Al、Ti含量的GH4169合金,对其进行固溶时效热处理,研究微观组织与拉伸性能的变化规律。研究表明,一定的Al/Ti和(Al+Ti)/Nb值下,随Nb含量增加,δ相含量增加,并且具有较好的高温稳定性,高温固溶可有效阻止晶粒的长大,主要通过稳定的δ相来保证合金的细晶强化。当Al/Ti与(Al+Ti)/Nb比值较低时,时效后γ″、γ'含量有所降低,γ″相形貌由唇状变为圆盘或芝麻粒状,其中Nb元素主要形成δ相。力学性能表明,Al/Ti和(Al+Ti)/Nb值一定时,拉伸强度主要受晶粒尺寸影响,而δ相含量影响较小。但当Al/Ti与(Al+Ti)/Nb比值较低时,由于强化相γ″和γ'数量与形貌的变化,拉伸力学性能显著降低,其微观硬度也随拉伸强度的降低而降低。     

复合添加Sc、Zr、Ti对Al-Mg合金组织与性能的影响

采用布氏硬度计、金相显微镜、扫描电镜(SEM)和透射电镜(TEM)研究了微量Sc、Zr、Ti以及Mg含量对Al-Mg合金的显微组织与布氏硬度的影响。结果表明,单独添加Sc、Zr元素的合金与未添加的Al-Mg合金的铸态组织相比,合金的晶粒组织得到了一定的细化,复合添加Sc、Zr、Ti3种元素的合金铸态组织的晶粒细化程度更为明显。同时在Sc、Zr、Ti相同含量下,Mg元素的增加也能进一步细化合金的晶粒组织,这是由于Mg元素固溶强化的结果,使得合金的布氏硬度提高。对Al-10Mg-Sc-Zr-Ti合金进行均匀化退火处理后,合金的硬度较铸态组织提高了10%,这是Al3(Sc1-xZrx)、Al3(Sc1-xTix)及Al3(Sc1-x-yZrxTiy)大量沉淀相二次析出,弥散度增大、分布更加均匀的结果。     

金属氟化物改善MgH2体系解氢性能的机制

采用基于密度泛函理论的Dmol4.1程序包,通过计算替换Mg、形成Mg空位、体系移走H原子所需能量及电子结构的改变,对金属氟化物改善MgH2体系解氢性能的机制进行探讨.结果发现:形成Mg空位所需能量明显高于Fe、Ti、Zr、V、Ni、Nb、Cr、Cu替代Mg所需能量,与形成Mg空位相比,低温下替代Mg更利于MgH2体系解氢:NiF2、NbF5、ZrF4作为催化剂利于MgH2体系解氢,理论计算的强弱顺序与实验结果一致:NiF2、NbF5、ZrF4金属氟化物改善MgH2体系解氢性能主要在于NiF2中的Ni、NbH中的Nb、ZrH2中的Zr分别替代MgH2中的Mg,加速了化学反应:NiF2+3MgH2=MgF2+Mg2NiH4、2NbF5+5MgH2=5MgF2+2NbH+4H2、ZrF4+2MgH2=2MgF2+ZrH2向右进行,使结构稳定的MgH2发生转变生成了Mg2NiH4、NbH和ZrH2等氢化物.电子态密度的进一步分析结果发现:Ni、Nb、Zr替代MgH2体系中的Mg,使超胞中心原子与其周围第1、2近邻H原子组成的八面体区域,成键的总电子数在费米能级以下按Ni、Ti、Zr的替代顺序增多,表明对应MgH2体系的结构稳定性按Ni、Ti、Zr的替代顺序增强,而解氢按Ni、Ti、Zr的替代顺序在下降,较好解释了NiF2、NbF5、ZrF4利于MgH2体系解氢,理论计算的强弱顺序与实验结果的一致性.     

Atomic-scale APFIM and TEM investigation of grain boundary microchemistry in Astroloy nickel base superalloys

Electron microscopy and atom-probes techniques, including 3D (three-dimensional) atom-probe, were applied to the investigation of grain-boundary (GB) microchemistry and interfacial segregation phenomena in nickel base superalloys, Astroloy. Diffraction patterns and EDX microanalyses exhibit the presence of intergranular M₂₃C₆ chromium enriched carbides as well as intragranular TiC precipitates. Complex phases containing Zr, C and S were also observed. Three-dimensional images as provided by the tomographic atom-probe revealed the presence of a strong segregation of both boron and molybdenum at grain boundaries. Considerable chromium enrichment at γ′-γ′ grain boundaries and slight carbon segregation to GBs, whatever their chemical nature, were also detected. All these segregants are distributed in a continuous manner along the boundary over a width close to 0.5 nm. Experiments show that segregation occurs during cooling and more probably between 1200 and 800°C. Boron, chromium and molybdenum GB enrichments are thought to be mainly controlled by an equilibrium segregation process. No segregation of zirconium was detected.     

Effects of Sc, Zr and Ti on the microstructure and properties of Al alloys with high Mg content

The effects of trace Sc, Zr, and Ti on the microstructure and hardness of Al alloys with high Mg content (Al-6Mg, Al-8Mg, and Al-10Mg) were studied by optical microscope, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and Brinell hardness. The grain size of the as-cast alloys was refined by the addition of Sc and Zr, and it was further refined by the addition of Ti. With the same contents of Sc, Zr, and Ti, an increase in Mg content was beneficial to the refinement due to the solution of Mg into α-Al. The refined micro-structures of the as-cast alloys were favorable for Brineil hardness. Addition of Sc, Zr, and Ti to the Al-10Mg alloy results in the improve-ment of peak hardness and it is about 45% higher than that of the Al-10Mg alloy, which is due to fine precipitations of Al_3(Sc_(1-x)Zr_x), Al_3(Sc_(1-x)Ti_x), and Al_3(Sc_(1-x-y)Zr_xTi_y).     

微量元素对Cu-Zr-Al块体金属玻璃形成能力及力学性能的影响

研究微量元素Ag、Ti、Ga、Ni和Sn对Cu55Zr38Al7铜基块体金属玻璃形成能力及力学性能的影响。结果表明:添加2%(摩尔分数)的Ag、Ti或Ga均可以提高Cu55Zr38Al7合金的玻璃形成能力;用6%的Ag替代Cu,玻璃棒的临界直径可从2 mm增加到4 mm;因此,替代化学性质相似的元素或者扩大合金系的原子尺寸范围对提高玻璃形成能力具有显著的效果;然而,添加微量元素均不同程度地降低Cu-Zr-Al金属玻璃的硬度。断口表面形貌显示;微量相似元素替代影响基体在压缩过程中剪切带的繁殖;在微量元素替代的伪四元铜基块体金属玻璃中,2%Ti和2%Ag替代可分别获得最大压缩强度2 163 MPa和最大压缩应变8.7%。因此,通过添加微量元素可以调谐金属玻璃的玻璃形成能力和力学性能。     

Phase evolution of Mg–Al–Zr nanophase alloys prepared by mechanical alloying

Al–Mg and Al–Mg–Zr alloys were processed by mechanical alloying. The phase constitution of the powders was strongly dependent on the composition of the starting mixture. In as-milled powders, an Al(Mg) solid solution was formed with up to 40 at% Al, which after annealing transformed to the equilibrium β-Al₃Mg₂ phase. For high Mg concentrations (60–90 at%) the dominant phase was γ-Al₁₂Mg₁₇ in accordance with the equilibrium phase diagram. The addition of Zr led to the appearance of Zr–Al intermetallics causing Mg to precipitate out of the Al(Mg) solution. The effect of zirconium was also to refine the structure and to retard grain growth.     

Advances in brazing of creep-resisting alloys

The problems of brazing of creep-resisting nickel and intermetallic alloys based on titanium aluminide are investigated. Advantages of using adhesion-active brazing alloys based on Ni–Cr–Zr, Pb–Ni–(X), Ti–Zr–Fe, and Ti–Zr–Mg systems for brazing are described.     

The stress anomaly in FeAl–Fe3Al alloys

The anomalous stress peak observed near 500–600 °C in Fe–Al alloys has now been convincingly explained using a model of hardening by immobile thermal vacancies on the lower temperature side of the peak and the loss of hardening as these vacancies become mobile at higher temperatures. The large numbers of vacancies required for such hardening are associated with compositions close to stoichiometry, i.e. 40–50%Al, raising the question of whether such a vacancy hardening model can be adopted for Fe₃Al alloys, which show a similar stress peak anomaly. Examination of data on vacancy formation over the entire range of composition, Fe–Fe₃Al–FeAl, shows that, indeed, a vacancy hardening model appears capable of explaining the stress anomaly for both FeAl and Fe₃Al.