Ru合金化Ni/Ni3Al相界断裂功的第一原理计算

采用第一原理赝势平面波方法计算了Ru合金化前后γ-Ni／γ＇-Ni3Al相界的电子与能态结构,并比较强化元素Ru分别占据不同亚点阵位时对相界断裂强度的影响。结果表明：Ru置换Ni／Ni3AI相界区域中的Ni或Al原子,都可明显提高Ni／Ni3Al相界的断裂强度;尤其以Ru置换γ-Ni／γ＇-Ni3Al相界界面层的Al原子时,对相界的强化效果最好。电子态密度与电子密度分布图的分析结果显示：Ru合金化对γ-Ni／γ＇-Ni3Al相界的强化可归因于Ru与其最近邻Ni原子间强烈的电子相互作用引起的相界区域层间原子价键强度的增强。     

N在γ-Ni/γ'-Ni3Al相界区域的占位趋势与脆化作用

采用第一原理赝势平面波方法研究迹量元素N在γ-Ni/γ’-Ni3Al相界区域的占位趋势及其对相界断裂强度的影响.结果显示:以气态形式存在的N不易掺杂到Ni/Ni3Al相界,而以固态形式存在的N则很容易被掺进Ni/Ni3Al相界;N在Ni/Ni3Al相界中不仅能稳定存在,而且掺杂到八面体间隙比置换其中的基体原子具有更高的形成能力与结构稳定性;N掺杂将削弱Ni/Ni3Al相界的断裂强度,其中尤以间隙位掺杂最为明显.电子结构分析表明:置换型掺杂时,相界断裂强度的降低可归结为Frenkel缺陷导致的掺杂相界层间电子相互作用的减弱;而间隙位掺杂,除了基体原子间电子相互作用因掺杂原子与基体原子间的强相互作用而减弱外,晶格畸变导致的局域弹性应变能增加也是一个重要的原因.     

N在γ-Ni/γ′-Ni3Al相界区域的占位趋势与脆化作用

采用第一原理赝势平面波方法研究迹量元素N在γ-Ni/γ′-Ni3Al相界区域的占位趋势及其对相界断裂强度的影响。结果显示:以气态形式存在的N不易掺杂到Ni/Ni3Al相界,而以固态形式存在的N则很容易被掺进Ni/Ni3Al相界;N在Ni/Ni3Al相界中不仅能稳定存在,而且掺杂到八面体间隙比置换其中的基体原子具有更高的形成能力与结构稳定性;N掺杂将削弱Ni/Ni3Al相界的断裂强度,其中尤以间隙位掺杂最为明显。电子结构分析表明:置换型掺杂时,相界断裂强度的降低可归结为Frenkel缺陷导致的掺杂相界层间电子相互作用的减弱;而间隙位掺杂,除了基体原子间电子相互作用因掺杂原子与基体原子间的强相互作用而减弱外,晶格畸变导致的局域弹性应变能增加也是一个重要的原因。     

Al、Zn对Mg-Li相界合金化效应的第一性原理研究

采用基于密度泛函理论(DFT)的第一性原理超软赝势平面波方法,研究了Al、Zn对Mg-Li合金中α-Mg/β-Li相界断裂强度的影响。体系结合能的计算结果表明Al、Zn固溶于Mg-Li合金后其结构更为稳定;从所得断裂功、态密度以及电荷密度的结果来看,Al更容易固溶于α-Mg固溶体中,对断裂强度的增强作用优于占位于α-Mg/β-Li相界面;Zn占位于α、β晶内、相界面的倾向性不明显,但均可使体系的断裂强度提高;Al、Zn复合合金化后使体系稳定性得到提高,断裂强度等得到进一步的改善。环境敏感镶嵌能的计算结果表明Zn比Al更容易偏聚于相界面;Al、Zn合金化对体系稳定性、断裂强度产生的影响主要是由于Al-3s3p轨道电子、Zn 3d轨道电子贡献产生了新的成键峰,以及Mg 2p轨道及Li 2s轨道电子在费米能级处共同作用的结果。     

Ni基合金γ/γ''相界Ir合金化时结构特性的第一原理研究

采用非相对论第一原理分子轨道DV-Xa模型簇方法,计算了Ni基单晶超合金γ/γ'相界的电子结构,并从键重叠聚居数(QAB)、界面原子层间的部分键合强度,以及界面原子局域环境总键合强度几个方面,对Ir合金化前后γ/γ'界面的结构稳定性、脆化特性、相间断裂的难易程度等几个方面对γ/γ'相界的结构特性进行了分析.结果表明:Ir合金化能增强γ/γ'界面Ni-Ni与Ni-Al原子间的键合强度,价键强度的增加有如下的变化趋势:QNi-Ni＜QNi-Al＜QIr-Ni＜QIr-Al,相界上,当被置换原子的种类与位置不同时,Ir合金化对γ/γ'相界结构性能的影响程度也不相同,比较而言,Ir置换γ相中的Ni最有利于提高γ/γ'相界的结构稳定性与相间抗断强度.     

V掺杂Ni3Al点缺陷结构及合金化效应的第一性原理研究

基于密度泛函理论的第一性原理平面波赝势方法研究了V掺杂Ni3Al合金的电子结构和点缺陷结构.通过计算与实验结果对比选择了适合Ni3Al合金计算的近似方法,计算了含有各个缺陷的晶胞的晶格常数,形成热和结合能,点缺陷的形成能和平衡浓度,态密度和电荷密度.计算结果表明:Ni3Al合金中反位缺陷较空位缺陷易形成,NiAl是Ni3Al合金中最主要的反位缺陷,Al位最易形成缺陷,在1400 K时,空位缺陷的浓度远远低于反位缺陷的浓度.V加入Ni3Al合金体系中能提高合金的稳定性.     

Ni基合金γ／γ′相界Ir合金化时结构特性的第一原理研究

采用非相对论第一原理分子轨道DV-Xα模型簇方法,计算了Ni基单晶超合金γ/γ'相界的电子结构,并从键重替聚居数(QAB)、界面原子层间的部分键合强度,以及界面原子局域环境总键合强度几个方面,对Ir合金化前后γ/γ'界面的结构稳定性、脆化特性、相间断裂的难易程度等几个方面对γ/γ'相界的结构特性进行了分析。结果表明:Ir合金化能增强γ/γ'界面Ni-Ni与Ni-Al原子间的键合强度,价键强度的增加有如下的变化趋势:QNi-Ni相似文献   

5d过渡金属在Ni3Al中掺杂效应的第一性原理研究

5d过渡金属Hf、Ta、W、Re、Ir被广泛地应用于第4、5代镍基单晶高温合金中,但对于其机理却没有系统的理论研究。采用基于密度泛函理论(density functional theory)的第一性原理平面波超软赝势方法研究5d过渡金属Hf、Ta、W、Re、Ir掺杂镍基单晶高温合金γ′-Ni3Al相前后系统的晶格常数、形成热、结合能、态密度、差分电荷密度及电荷布局。计算结果表明:5d过渡金属Hf、Ta、W、Re、Ir掺杂Ni3Al系统后有优先占据Al原子位置的倾向,且与周围的Ni 3d电子和Al 3p电子发生强烈的轨道杂化,使电子被束缚,离域性变小,峰变窄;掺杂前系统中主要是Ni原子与最近的Al原子之间的共价键作用,掺杂后系统中主要是Ni原子与最近的X原子(Hf、Ta、W、Re、Ir)之间的共价键作用,且随原子序数的增大共价键逐渐增强。     

Co掺杂对γ′-Ni3Al相稳定性影响的第一性原理研究

基于密度泛函理论的平面波赝势方法,从原子尺度研究了Co原子掺杂对γ′-Ni3Al晶体结构稳定性的影响。首先通过数值优化与实验结果对比选取了最佳工艺参数,计算了Co原子掺杂前后晶胞的晶体结构、体系的总能量、形成热、结合能及电子态密度和电荷密度,进而分析了体系结构的成键特性和稳定性。计算结果表明：Co原子取代Al原子位置后晶胞结构更稳定;掺杂前后在-10 eV到费米能级的低能级区域,Co、Ni原子的3d轨道与Al原子的s、p轨道发生了强烈的轨道杂化,且原子间的电荷转移量明显增加,使得掺杂后化合物的共价键性增强;与取代Ni原子相比,在费米能级低能级处Co原子取代Al原子时成键电子数增加,其周围价电子相互作用增强,形成的合金体系稳定性提高。最后采用高温长时时效实验对计算结果进行了验证。     

钢/铝异种金属激光焊接Fe/Al界面微合金化的第一性原理研究

实现Fe/Al界面结合是保证钢/铝异种金属激光焊接质量的关键。采用基于密度泛函理论的第一性原理方法,通过构造Fe/Al界面模型,计算了体系的能量与电子结构,讨论了Co、V、Zn、Sn等元素微合金化在Fe/Al界面处的作用。结果表明:Co、V优先置换界面处的Fe原子,而Zn、Sn优先置换的却是Al原子,Fe/Al界面结合主要是Fe-sd与Al-sp轨道之间杂化以及Fe-Al发生的离子键作用。微合金化使Fe/Al界面的断裂功增加,其增强由大到小的顺序为:Co、V、Zn、Sn。电子态密度、电子占据数以及电子密度的计算结果表明:利于Fe/Al界面结合的主要原因是微合金化导致跨界面Fe-Al之间的成键作用增强。对Co而言,主要是Fe-sd、Al-sp、Co-sd之间存在较强共价键和离子键的复合作用;对V而言,主要是V-dp、Fe-d和Al-p之间的轨道杂化作用;而对Zn和Sn而言,则主要是Fe-Al之间发生的离子键作用。     

A first-principles study on interfacial properties of Ni(001)/Ni3Nb(001)

The Ni (001) surface, Ni₃Nb (001) surface and Ni (001)/Ni₃Nb (001) interfaces were studied using the first-principles pseudopotential plane-wave method. The adhesion work, thermal stability and electronic structure of Ni/Ni₃Nb (001) interfaces were calculated to expound the influence of atom termination and stacking sequence on the interface strength and stability. Simulated results indicate that Ni and Ni₃Nb (001) surface models with more than eight atomic layers exhibit bulk-like interior. The (Ni+Nb)-terminated interface with hollow site stacking has the largest cohesive strength and critical stress for crack propagation and the best thermal stability among the four models. This interfacial Ni and the first nearest neighbor Nb atoms form covalent bonds across the interface region, which are mainly contributed by Nb 4d and Ni 3d valence electrons. By comparison, the thermal stability of Ni/Ni₃Nb (001) interfaces is worse than Ni/Ni₃Al (001) interface, implying that the former is harder to form. But the Ni/Ni₃Nb interface can improve the mechanical properties of Ni-based superalloys.     

Thermodynamic properties of Al,Ni, NiAl,and Ni3Al from first-principles calculations

The thermodynamic properties of Al, Ni, NiAl, and Ni₃Al were studied using the first-principles approach. The 0-K total energies are calculated using the ab initio plane wave pseudopotential method within the generalized gradient approximation. The contribution to the free energy from the lattice vibration was calculated using the phonon densities of states derived by means of the ab initio linear-response theory. The thermal electronic contribution to the free energy was obtained from the one-dimensional numerical integration over the electronic density of states. With the deduced Helmholtz free-energy, the thermal expansion and enthalpy as a function of temperature were calculated and compared with the experimental data. Our calculations show that the enthalpies of formation are slightly temperature dependent with a slope of −1.6 J/mol/K for NiAl and −1.2 J/mol/K for Ni₃Al. For Ni, the inclusion of thermal electronic excitation results in a 10% increase in thermal expansion and 15% increase in enthalpy at 1600 K.     

Synergistic effect of co-alloying elements on site preferences and elastic properties of Ni3Al: A first-principles study

The site preferences of co-alloying elements (Mo–Ta, Mo–Re, Mo–Cr) in Ni₃Al are studied using first-principles calculations, and the effects of these alloying elements on the elastic properties of Ni₃Al are evaluated by elastic property calculations. The results show that the Mo–Ta, Mo–Re and Mo–Cr atom pairs all prefer Al–Al sites and the spatial neighbor relation of substitution sites almost has no influence on the site preference results. Furthermore, the Young's modulus of Ni₃Al increases much higher by substituting Al–Al sites with co-alloying atoms, among which Mo–Re has the best strengthening effect. The enhanced chemical bondings between alloying atoms and their neighbor host atoms are considered to be the main strengthening mechanism of the alloying elements in Ni₃Al.     

Effect of Al and Al/Mo addition on microstructure and magnetic properties of sintered Nd22Fe71B7 magnets

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Nanocrystalline matrix Al3Ni2–Al–Al3Ni composites produced by reactive hot-pressing of milled powders

Mechanically alloyed nanocrystalline Al₆₃Ni₃₇ powder with a metastable structure of NiAl intermetallic phase was mixed with 30 vol.% of Al powder. This powder mixture was consolidated under the pressure of 7.7 GPa at 600, 700, 800 and 1000 °C for 15 and 180 s. During the consolidation, in all cases, the metastable NiAl phase transformed into the equilibrium Al₃Ni₂ intermetallic. Moreover, a solid-state reaction between the intermetallic matrix and Al occurred, yielding an Al₃Ni phase. Progress of this reaction depended on the consolidation temperature and temperature exposure time, thus Al₃Ni₂–Al, Al₃Ni₂–Al–Al₃Ni or Al₃Ni₂–Al₃Ni composites were produced by hot-pressing with various parameters. The mean crystallite size of the Al₃Ni₂ intermetallic matrix in the composites is 39–67 nm, depending on consolidation parameters. The composites hardness is in the range of 6.02–7.51 GPa.     

新型Ni3Al/石墨高温固体自润滑材料的制备及其性能

采用熔炼法, 制备出新型Ni3Al/石墨抗高温、耐腐蚀固体自润滑材料.结果表明: Al不仅是强化合金基体的元素, 而且是一种使片状石墨转变为球状石墨的球化剂; 铝与氧结合成渣降低了氧在石墨表面的吸附.建立了界面能和过冷度对石墨生长形态影响的动力学模型; 分析表明, 石墨在洁净的液态金属中结晶, 由于(1010)棱面与(0001)基面的温度回升速率的差异, 促使石墨球状生长.石墨经球化处理后, 材料的冲击韧性得到提高; 将该材料与GCr15轴承钢及45﹟退火钢进行干摩擦磨损时, 摩擦因数分别为0.36和0.40.     

Influence of powder characteristics on structure and properties of Ni3Al fabricated by spark plasma sintering

Three kinds of Ni and Al powder mixtures with nominal composition Ni75Al25 were employed to prepare Ni3Al alloys by spark plasma sintering（SPS） process. The raw powders include fine powder, coarse powder and mechanically-alloyed fine powder. The effects of powder characteristics and mechanical alloying on structure and properties of sintered body were investigated by scanning electron microscopy（SEM）, X-ray diffraction（XRD）, bending test and Vickers hardness measurements. For all mixture powders near fully dense Ni3Al alloys （relative density〉99.5%） are obtained after sintering at 1150℃ for 5 min under 40 MPa. However a small fraction of Ni can be reserved for alloy from coarse powders. The results reveal that grain size is correlated with particle character of raw powder. Ni3Al alloy made from mechanically-alloyed fine powder has finer and more homogenous microstructure. The hardness of all alloys is similar varying from HV470 to 490. Ni3Al alloy made from mechanically-alloyed fine powder exhibites higher bending strength （1 070 MPa） than others.     

Mechanical and dielectric properties of Ni/Al2O3 composites

Ni/Al2O3 composites were prepared by hot pressing approach. The relationship between their microstructure, mechanical, dielectric and magnetic properties with Ni particle content was studied. By increasing the amount of metal in the composite, the relative density and the bending strength decrease gradually. The possible reason is that non-wetting between Ni and alumina in the preparation results in weak adhesion of the Ni/A; interface. For the composites, the maximum fracture toughness is 6.4 MPa. m^1/2, which is about 25% higher than that of pure alumina ceramic. The increase in toughness of the Ni/Al2O3 composites is due to the deformation of nickel particles. The complex dielectric constant measurements indicate that the real part and the imaginary part increase greatly with the Ni content in the frequency range of 8.2-12.4 GHz. The real part and the imaginary part of complex permeability of the composites also increase with increasing Ni content.