Re与Ru合金化对Ni/Ni3Al相界电子结构影响的第一原理研究

采用第一原理赝势平面波方法研究了Re与Ru合金化前γ-Ni/γ'-Ni3Al相界的电子与能态结构.断裂功计算结果显示:Re置换γ-Ni相区中的Ni或Ru置换γ'-Ni3Al相区中的Al,均可提高Ni/Ni3Al相界的断裂强度;Re与Ru在相界区复合合金化时,当Re与Ru分别占据共格(002)γ/γ'原子层邻近(001)γ原子层上的Ni原子位与(001)γ'原子层上的Al原子位时,γ-Ni/γ'-Ni3Al相界的断裂强度可进一步提高,若其中的Ru置换γ'-Ni3Al相区内层Al,刚复合合金化Ni/Ni3Al相界的断裂强度不仅没有提高,反而比Ru单独合金化时Ni/Ni3Al相界的断裂强度还低.电子态密度与电子密度分布图的分析表明:Re与Ru合金化对γ-Ni/γ'-Ni3Al相界断裂强度的影响可归因于Re和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成键相互作用的改变.     

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.     

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。     

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。     

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-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.     

L12-Al3Li金属间化合物点缺陷浓度的第一原理计算

运用第一原理平面波赝势方法计算L12-Al3Li金属间化合物点缺陷的形成焓,并结合Wagner–Schottky模型,研究L12-Al3Li金属间化合物在523、673、823和1 000 K时点缺陷浓度与成分之间的关系。结果表明:在这4个温度下,L12-Al3Li金属间化合物中Al空位浓度最小,Li空位浓度次之,Al反位和Li反位的缺陷浓度较大。Al反位和Li反位缺陷浓度在理想金属间化合物Al3Li化学计量比成分处基本相同,不过两种反位的缺陷浓度随着合金成分相对于化学计量比成分的偏离而变化显著,在富Al端Al反位缺陷浓度较大,在富Li端Li反位缺陷浓度较大。运用Arrhenius方程计算点缺陷的有效形成焓,结果显示Al反位和Li反位的有效形成焓较小且基本相同,Li空位次之,Al空位最大。     

Nb掺杂对Ni基合金中γ'→γ\"相转变影响的第一原理研究

通过第一原理计算Nb掺杂对γ'-Ni_3Al和γ\"-Ni_3Nb两相形成热、结合能及态密度的影响,研究了Nb掺杂量γ'-Ni_3Al和γ\"-Ni_3Nb两相的合金化行为。结果表明,在γ'-Ni_3Al和γ\"-Ni_3Nb两相共存的熔体中,在Nb掺杂量小于15.625at%范围内,与γ\"-Ni_3Nb相比,γ'-Ni_3Al相有较好的稳定性;而Nb掺杂量大于18.75 at%时,γ\"-Ni_3Nb相有更大的稳定性。其中在Nb掺杂15.452at%~16.34at%范围内,γ'-Ni_3Al和γ\"-Ni_3Nb两相有相近的晶格常数,是使其发生γ'-Ni_3Al→γ\"-Ni_3Nb共格相转变的必要条件。Nb掺杂量大于18.75at%后,γ'-Ni_3Al和γ\"-Ni_3Nb两相费米能级处态密度的差值明显增大,γ\"-Ni_3Nb相稳定性增强。此外,在γ\"-Ni_3Nb相长大的同时,可发生γ'-Ni_3Al相的分解而消失。     

First-principles investigations of interatomic interactions in Ni3Al alloyed by interstitial and substitutional impurities

First-principles calculations of the total energy of interstitial and substitutional solid solutions in intermetallic compound Ni₃Al were performed based on methods using Vienna ab-initio simulation package (VASP). The results of the calculations for interstitial solutions of carbon in Ni₃Al confirmed the priority role of chemical interactions over deformational ones for the nearest neighbors. We attempted to use first-principles methods of calculation of the deformation interaction and continuum approaching in the theory of solutions to calculate coefficients of the concentration changes of the lattice spacing. Comparison of the calculation results with experimental data of substitutional impurities in Ni₃Al has shown that the proposed method can aid in the study of the distribution of impurity atoms on the sublattices of the ordered phases, intermetallic compounds. We have proposed a method of calculating the partial molar volume of impurity in interstitial solid solutions.     

Diffusion barrier behaviors of (Ru,Ni)Al/NiAl coatings on Ni-based superalloy substrate

For Ni-based single crystalline superalloy with high temperature protective coatings, the formation of detrimental phases in the superalloy substrate resulting from interdiffusion between the coatings and the substrate significantly degrades the mechanical properties of the substrate. In this paper, a novel (Ru,Ni)Al/NiAl diffusion barrier coating was produced by electrodeposition of Ru together with electron beam-physical vapor deposition of Ni–Al layer. The microstructure and diffusion barrier behavior of the (Ru,Ni)Al/NiAl coating was investigated by scanning electron micrograph (SEM) equipped with energy dispersive spectroscopy (EDS). SRZ mainly consisting of P phase and other TCP phases were presented beneath the NiAl coating due to the interdiffusion between the coating and Ni-based superalloy. The (Ru,Ni)Al layer effectively slowed down inward diffusion of Al from the coating and outward diffusion of alloying elements such as W and Mo, therefore suppressed the formation of TCP phases and SRZ.     

First-principles study of the influence of lattice misfit on the segregation behaviors of hydrogen and boron in the Ni–Ni3Al system

A first-principles method is employed to investigate the segregation behaviors of hydrogen and boron in Ni-based and Ni₃Al-based alloys using two models. Chemical binding energy analysis shows that both boron and hydrogen are able to segregate to the interstices in the Ni phase, Ni₃Al phase and Ni/Ni₃Al interface. Boron, however, is bound to its neighbor atoms more tightly than hydrogen in both models and its stable state exists over a broader lattice misfit range compared with hydrogen. The bond order analysis we have proposed reveals the origin of the boron-induced ductility and hydrogen-induced embrittlment at the Ni/Ni₃Al interface with different lattice misfit. The calculations indicate that hydrogen causes more severe embrittlement at the Ni/Ni₃Al interface in Ni₃Al-based than in Ni-based alloys. Furthermore, it is found that the boron-induced ductility and hydrogen-induced embrittlement are changed, and thus controllable, by the lattice misfit. Our results provide a quantitative explanation of many experimental phenomena caused by the addition of boron and hydrogen to Ni-based and Ni₃Al-based alloys.     

Effect of immersion Ni plating on interface microstructure and mechanical properties of Al/Cu bimetal

A nickel-based coating was deposited on the pure Al substrate by immersion plating, and the Al/Cu bimetals were prepared by diffusion bonding in the temperature range of 450–550 °C. The interface microstructure and fracture surface of Al/Cu joints were studied by scanning electron microscopy (SEM) and X-ray diffraction (XRD). The mechanical properties of the Al/Cu bimetals were measured by tensile shear and microhardness tests. The results show that the Ni interlayer can effectively eliminate the formation of Al-Cu intermetallic compounds. The Al/Ni interface consists of the Al₃Ni and Al₃Ni₂ phases, while it is Ni-Cu solid solution at the Ni/Cu interface. The tensile shear strength of the joints is improved by the addition of Ni interlayer. The joint with Ni interlayer annealed at 500 °C exhibits a maximum value of tensile shear strength of 34.7 MPa.     

Mechanical behaviors of Fe_3Al with vanadium addition

1　ＩＮＴＲＯＤＵＣＴＩＯＮＴｈｅｉｒｏｎａｌｕｍｉｎｉｄｅＦｅ3Ａｌｏｃｃｕｒｓｗｉｔｈｉｎｔｈｅｒａｎｇｅｏｆ 2 4 %～ 32 % (ｍｏｌｅｆｒａｃｔｉｏｎ)ａｌｕｍｉｎｕｍ .Ｉｔｈａｓｔｈｒｅｅｐｏｓｓｉｂｌｅｓｔｒｕｃｔｕｒｅｓ:ＢＣＣ ,ｗｈｉｃｈｉｓｓｔａｂｌｅａｔａｂｏｕｔ 760℃ ,ｉｍｐｅｒｆｅｃｔＢ2 ｏｒｄｅｒｓｔｒｕｃｔｕｒｅａｔ 540～760℃ ,ａｎｄＤＯ3 ｏｒｄｅｒｓｔｒｕｃｔｕｒｅｗｈｉｃｈｉｓｓｔａｂｌｅｂｅ ｌｏｗｔｈｅｃｒｉｔｉｃａｌｔｅｍｐｅｒａｔｕｒｅｏｆ 540℃ .ＤＯ3 ｏｒｄｅｒ…     

Microstructure evolution during the spray deposition of Ni3Al and Ni3Al composites

The mechanisms governing the morphological changes in the microstructure of spray-atomized and deposited Ni₃Al and Ni₃Al intermetallic-matrix composites were studied with particular emphasis on the formation of spheroidal grains and the interfacial interaction between Ni₃Al and ceramic reinforcements. The various microstructural features present in the spray-deposited material were rationalized on the basis of thermal energy considerations.