Effect of vanadium carbide on commercial pure aluminum

The effect of vanadium carbide (VC) on the grain size of commercial pure aluminum was experimentally investigated by varying the content of VC, the holding time, and casting temperature. The refining efficiencies of VC and Al5Ti1B were also compared. The refined samples of commercial pure aluminum were examined using optical microscopy, scanning electron microscopy (SEM) and energy-dispersive spectroscopy (EDS). The results suggest that VC is a good refiner of commercial pure aluminum. The addition of only 0.3wt% VC can decrease the grain size of aluminum to 102 μm, whereas the casting temperature and holding time have little effect on the grain size. The refining efficiency of VC is better than that of Al5Ti1B. The VC particles in molten aluminum act as nuclei and the grain refinement of aluminum alloys by VC particles is achieved via heterogeneous nucleation.     

稀土对铝钛硼中间合金组织及细化性能的影响

采用氟盐铝热反应法制取不同稀土含量的Al-Ti-B-RE中间合金,并对其微观组织和细化效果进行了分析,讨论了稀土元素对Al5Ti1B组织及性能的影响。X射线衍射及能谱分析证明:稀土元素和TiAl3结合生成了Ti2Al20RE,同时TiAl3尺寸减小、数量减少;TiB2尺寸、形态不受影响,但分布更加均匀弥散。细化效果试验表明稀土元素确实可以提高Al5Ti1B中间合金的细化效果。在5Ti1B系Al-Ti-B-RE中间合金中,稀土元素的最佳质量分数为3.53%,此时能取得最理想的微观组织和细化效果。     

稀土对铝钛硼中间合金组织及细化性能的影响

采用氟盐铝热反应法制取不同稀土含量的Al-Ti-B-RE中间合金,并对其微观组织和细化效果进行了分析,讨论了稀土元素对Al5Ti1B组织及性能的影响。X射线衍射及能谱分析证明,稀土元素和TiAl3结合生成了Ti2Al20RE,同时TiAl3尺寸减小、数量减少;TiB2尺寸、形态不受影响,但分布更加均匀弥散。细化效果试验表明稀土元素确实可以提高Al5Ti1B中间合金的细化效果。在5Ti1B系Al-Ti-B-RE中间合金中,稀土元素的最佳质量分数为3.53%,此时能取得最理想的微观组织和细化效果。     

Electron theory analysis about the influence of Cr and Mn on the carbide spheroidization by heat treatment

It is found that the distribution of covalent electron pair number and covalent bond energy was nonuniform in carbides Fe 3C, (Fe,Cr) 3C and (Fe,Mn) 3C, in which the energy difference between the strongest and the weakest bonds is very great. A criterion of covalent bond breaking during the heat treatment of M 3C pattern carbide is presented as follows. If the heat energy \%E\-\%w from heat treatment is higher than the diffusion activation energy \%Q\% of carbon atom in γ_Fe, the less the covalent bond energy \%E\% α is, the earlier the covalent bond α will be broken. According to the criterion, why the breaking of (Fe,Mn) 3C network was easier than that of Fe 3C network and why the breaking of (Fe, Cr) 3C network was more difficult than that of Fe 3C network are explained. It is indicated that Mn promoted the carbide to be spheroidized and Cr hindered the carbide from spheroidization during the heat treatment of carbides spheroidization.     

TiB2粒子细化铝合金的电子理论分析

利用固体分子经验电子理论对在铝合金细化过程中起主要作用的TiB2 粒子的价电子结构进行了分析和计算。结果表明 ,TiB2 中的共价电子主要集中在最强的B B键上 ,其晶体中的B B键可形成稳固的六边形结构。大量弥散分布的TiB2 粒子在铝熔体中形成了与石墨类似的连续网状结构 ,为TiAl3 在其上成核提供了平面衬底。TiB2与TiAl3 之间的润湿角较小 ,使成核所需的能量较低。加之TiAl3 与α Al之间具有良好的晶格对应关系 ,从而形成了大量的异质晶核 ,使铝合金得到细化。     

TiFe基储氢合金的BaZrO3坩埚熔炼制备及其储氢性能

利用自制25 kg 级BaZrO3坩埚,通过ZG-0．05型真空感应熔炼制备 TiFe 基储氢合金。熔炼条件为：0．6 MPa氩气保护气氛,精炼时间5～10 min,精炼温度1450℃左右。采用ICP原子发射光谱分析仪分析所熔合金的化学成分,利用金相显微镜、扫描电子显微镜、XRD 衍射仪研究了合金的金相组织、表面形貌、微区元素分布、物相结构,用气体反应控制器测定了合金的PCT曲线。研究表明：由BaZrO3坩埚熔炼的TiFe基储氢合金氧质量分数与石墨坩埚熔炼的合金氧质量分数均小于0．1％,而石墨坩埚熔炼的合金碳质量分数为0．417％。BaZrO3坩埚熔炼后的合金完全由等轴晶构成,而石墨坩埚熔炼后的合金则由等轴晶组织和在晶粒内或沿晶界分布的球形TiC颗粒组成。BaZrO3坩埚所熔炼的合金不仅最大吸氢量比石墨坩埚熔炼的合金的最大吸氢量大,而且吸放氢平台压力也低。     

The first-principles study on the doping effect of Re in Ni3Al

Using first-principles density function for molecules method （DMol） and discrete variational method （DVM） based on the density functional theory, we studied the doping effect of Re in Ni3Al. The structure relaxation and the alloying energy show that Re has a strong Al site preference and leads to the local deformation, which is in agreement with the experimental results and other theoretical results. In addition, the charge density difference and the bond order show that Re can strongly enhance the interatomic interaction between the nearest neighbor atoms. From the density of states and the Pauli spectrum, we find that resonance states and localized states are induced by doping Re, and the doped Re atom forms the hybridized bond with the nearest neighbor atoms.     

Ni-Co固溶体合金价电子结构分析——Co在合金中作用的初步探讨

本文应用经验电子理论,对工业范围内(Co含量<25％)的Ni—Co固溶体合金的价电子结构进行计算,给出了价电子结构分布参数(键共价电子对数、共价电子总数、晶格电子总数)。计算的理论键距、理论磁距与实验值符合得很好。本文还初步探讨了Ni基高温合金中加Co的微观本质。为进一步研究合金的宏观物理、化学性质提供了微观资料。     

纳米Al2O3颗粒对Cu-Al2O3性能的影响

采用溶胶-凝胶法制备纳米Al₂O₃颗粒,通过粉末冶金法制备氧化铝铜（Cu-Al₂O₃）。采用X射线光电子能谱仪、扫描电子显微镜、洛氏硬度仪和涡流计分别测试了Cu-Al₂O₃的结合能、微观组织、硬度和导电率。结果表明：随Al₂O₃颗粒含量的增加,Cu-Al₂O₃的硬度先升高后降低,当Al₂O₃颗粒的质量分数达到0.084%时,Cu-Al₂O₃的硬度达到最大值75.73（HRB）。Cu-Al₂O₃的导电率随着Al₂O₃颗粒含量的增加逐渐下降。Al₂O₃颗粒的质量分数为0.084%时为最佳值,Cu-Al₂O₃的硬度达到最大值,导电率达到69.1% IACS。     

Al-Cu-Mg-Ag-(Sc)合金的显微组织与腐蚀性能

采用铸锭冶金工艺,制备不同钪含量的Al-Cu-Mg-Ag合金.通过金相显微镜、扫描电镜、透射电镜、晶间腐蚀及剥落腐蚀等实验方法,研究钪对Al-5.3Cu-0.8Mg-0.6Ag合金的组织和腐蚀性能影响.结果表明:添加0.3%～0.5% Sc可明显细化铸态合金的晶粒,平均晶粒尺寸从300 μm降低到60 μm,而添加0.1%～0.3% Sc有助于提高挤压态合金抗腐蚀性能.但当添加0.5% Sc时,合金中形成粗大的Al3(Sc, Zr)稀土化合物相,导致合金的抗蚀性能降低.     

用于邻苯基苯酚合成的Pt-K/Al2O3脱氢催化剂(Ⅱ):催化剂失活机制

采用热重-差热分析(TG-DTA)、元素分析、氢氧滴定(HOT)、扫描电镜能谱分析(SEM-EDS)、透射电镜(TEM)等对Pt-K催化剂可能的失活机制进行研究。结果表明:积碳并非Pt-K催化剂失活的主要原因;脱氢催化剂上铂颗粒的尺寸在运转过程中没有明显的增大,即铂中心烧结也不是催化剂失活的主要原因;Pt-K催化剂在运转过程中铂分散度明显下降而且无法通过再生恢复;Pt-K/Al2O3催化剂的失活极有可能源自催化剂运转过程中钾物种对铂中心的过度覆盖作用。     

Calculation of the end-rolling strength in Q235 strip steel by the alloying electron structure parameters

Combined with the phase transformations in rolling, the phase configuration, the tensile strength, and the yield strength with different terminal rolling grain sizes in Q235 strip steel have been theoretically calculated using the covalent electron number (nA) of the strongest bond in phase cells and the interface electron density difference (Ap) in alloys. The calculated results agree well with the results of real production. Therefore, the calculation method of terminal rolling tensile and yield strength in the non-quenched-tempered steel containing pearlite is given by the alloying electron structure parameters.     

多主元FeNiMnCr0.75Alx高熵合金微观结构和力学性能的研究

研究了合金中Al含量的增加对铸态FeNiMnCr_0.75Al_x（x=0.25,0.5,0.75,原子分数）高熵合金晶体结构及力学性能的影响。采用X射线衍射仪（XRD）和透射电子显微镜（TEM）对合金的微观结构及形貌进行分析,采用维氏硬度计和MTS万能试验机测试合金的硬度和室温压缩性能。试验结果表明,铸态下,FeNiMnCr_0.75Al_x高熵合金均由bcc和fcc两种晶体结构的相构成。随着Al含量的增加,合金中bcc结构的相的相对含量逐渐增加,导致硬度和压缩屈服强度也随之升高,应变量降低;且Al含量的增加最终也促使合金中无序bcc结构的相逐渐转变为Ni：（Mn+Al）=1：1（原子分数比）型有序bcc结构的相。     

稀土Ce掺杂铝合金阳极的结构和电化学性能

通过向Al-5Zn-0．05In-0．1Sn铝舍金基体中添加不同量的稀土元素Ce，制得一系列含稀土Ce的合金。采用扫描电镜和能谱分析，研究稀土对铝合金阳极微观组织的影响，并进行将稀土铝舍金用作铝空气电池阳极的电化学性能测试。研究结果表明：当Ce的含量不大于0．5％时，细化枝晶的效果较好；添加稀土元素Ce，铝舍金阳极的自腐蚀电位负移，放电稳定性和放电电压提高；当以50mA／cm^2的电流密度恒流放电时，Ce含量为0．3％的舍金放电性能最好，放电电压为1．118V，放电时间达到13h；添加稀土元素Ce能改善铝舍金阳极的耐腐蚀性能。     

Dy对Nd60Fe30Al10磁性能的影响

通过X射线衍射仪、 差热扫描量热仪和振动样品磁强计研究Dy对Nd-Fe-Al非晶合金的热稳定性及磁性能的影响. 结果表明, 加入Dy可提高非晶合金的热稳定性, (Nd_1-xDy_x)₆₀Fe₃₀Al₁₀（x=0,0.1,0.2）非晶合金的剩磁随Dy质量分数的增加呈单调下降趋势, 矫顽力随Dy质量分数的增加而增加. Nd\|Fe\|Al非晶合金的矫顽力来源于稀土元素较大的磁晶各向异性场.      

Cu-Ni-Al系合金铸态组织研究

对Cu-Ni-Al系合金的铸态组织进行研究,使企业更好地认识和了解Cu-Ni-Al系列合金,进而更好地开发利用该合金.采用金相显微镜、扫描电子显微镜和能谱仪,对Cu-Ni-Al和Cu-Ni-Al-Ti合金进行观察和分析.结果表明：Cu-9.0Ni-1.4Al合金铸态组织中枝晶组织与偏析区（Ni₃Al）界限十分明显,且枝晶组织比较粗大.而Ti的加入促使Ni和Cu的分布变得均匀,并且Ti的加入使合金中有魏氏体产生,致使合金的力学性能降低,减小了合金的变形能力,导致Cu-9.0Ni-1.4Al-0.5Ti合金在热轧时有开裂的现象发生.并且能谱分析显示Ni₃Al存在于枝晶中和枝晶间,说明Ni₃Ti的稳定性较好,在高温时就有Al₃Ti形成,在固溶扩散过程中,Ni₃Ti被排挤到枝晶之间,形成第二相.     

金属陶瓷断裂韧性的价电子结构设计

依据固体分子经验电子理论,运用键距差方法,计算了不同成分金属陶瓷中陶瓷相的价电子结构,讨论了Ｍｏ、Ｗ、Ｎｂ、Ｔａ元素对陶瓷相价电子结构的影响,找出了金属陶瓷的断裂韧性与陶瓷相价电子结构之间的关系,据此推导出金属陶瓷的断裂韧性与其成分之间的关系式,并初步进行了实验验证     

Calculation of the yield and tensile strength in the alloying non quenched-tempered steel by the electron structure parameters

Based on the phase transformations and strengthening mechanisms during rolling, the strength increments Δσb under different strengthening mechanisms are calculated with the covalent electron number nA of the strongest bond in phase cells of alloys and the interface electron density difference Δρ matching the interface stress in alloys. The calculation method of the finishing rolling yield strength is proposed, and it is integrated with the proposed calculation formulas of strength of non quenched-tempered steel. Therefore, the general formulas to simultaneously calculate both the finishing rolling strength and the yield strength of the continuous casting-rolling and non quenched-tempered steel are given. Taken the pipeline steel X70 as an example, the predictions of properties and technological parameters are performed before production or online.     

稀土在Al-Ti-B-RE中间合金中的作用

采用氟盐法制备了Al-Ti-B-RE中间合金,并对其进行了细化效果实验,利用扫描电镜研究了Al-Ti-B-RE中间合金的微观组织特征.研究结果表明:加入稀土对TiAl3晶粒的大小、形貌及分布有显著影响;稀土增大了铝熔体与TiB2之间的润湿角,使TiB2不易聚集和沉淀,增强了中间合金的细化性能;稀土易聚集在晶界和相界面,减少晶核与液体间的接触面积,增大形核率,对TiAl3合金晶粒的细化效果明显.     

Theoretical study on the lithium bond interaction of furan homologues C4H4Y （Y=O,S） with LiCH3 via DFT and MP2

The optimizations geometries and interaction energy corrected by BSSE of the complexes between C4H4Y （Y=O, S） and CHiLi have been calculated at the B3LYP/6-311＋＋G^＊＊ and MP2/6-311＋＋G^＊＊ levels. Three complexes were obtained. Abnormally, the calculations showed that all the C10--Li14 bond lengths increased obviously but the blue-shift of C10-Li14 stretching frequency occurred after formed complexes. The calculated binding energy with basis set super-position error （BSSE） and zero-point vibrational energy corrections of complexes I-III is -45.757, -35.700 and -39.107 kJ·mol^-1, respectively. The analyses on the combining interaction with the atom-in-molecules theory （AIM） also showed that a relatively strong lithium bond interaction presented in furan homologues C4H4Y-LiCH3 systems. Natural bond orbital theory （NBO） analysis has been performed, and the results revealed that the complex I is formed with n-σ type lithium bond interaction between C4H40 and LiCH3, complex II is formed with TT-s type lithium bond interaction between C4H4O and LiCH3, and complex III is formed with TT-s and n-s type lithium bond interactions between C4H4S and LiCH3, respectively.