Site preferences of alloying transition metal elements in Ni-based superalloy: A first-principles study

Atomistic characterization of chemical element distribution is crucial to understanding the role of alloying elements for strengthening mechanism of superalloy. In the present work, the site preferences of two alloying elements X -Y in γ-Ni of Ni-based superalloy are systematically studied using first-principles calculations with and without spin-polarization. The doping elements X and Y are chosen from the 27 kinds of 3 d, 4 d, 5 d group transition metals(Sc, Ti, V, Cr, Mn, Fe, Co,Cu, Zn, Y, Zr, Nb, Mo, Tc, Ru, Rh, Pd, Ag, Cd, Hf, Ta, W, Re, Os, Ir, Pt, Au) and Al. We find that the spin-polarized calculations for Re-Re, Re-Ru, Re-Cr, Ru-Cr show a strong chemical binding affinity between the solute elements and are more consistent with the experimental results. The binding energies of pairs between the 28 elements have an obvious periodicity and are closely related the electronic configuration of the elements. When the d-electrons of the element are close to the half full-shell state, two alloying elements possess attractive binding energies, reflecting the effect of the Hund's rule. The combinations of early transition metals(Sc, Ti, V, Y, Zr, Nb, Hf, Ta) have a repulsive interaction in γ-Ni. These results offer insights into the role of alloying elements for strengthening mechanism of superalloy.     

杂质P对α-Fe中刃型位错上扭折电子结构的影响

利用离散变分方法和DMol方法,研究了P对bcc Fe中［100］(010)刃型位错上扭折电子结构的影响,计算了杂质偏聚能、原子间相互作用能、电荷密度及态密度.计算结果表明：微量P引入体系后,电荷发生了重新分布,P原子得到电子,其周围Fe原子失去电子,由于P原子的3p轨道与近邻Fe原子的3d4s4p轨道之间杂化,使P原子与近邻Fe原子间有较强的相互作用,不利于扭折的迁移,使位错运动受阻,有利于材料强度的提高.同时,杂质P原子与基体原子间的成键主要是d,p轨道起作用,使得它们之间的成键有较强的方向性,有可能 关键词： 电子结构 刃型位错 扭折 杂质元素     

Morphologies of epitaxial islands on a lattice-misfitted substrate

Under certain growth conditions for systems with a film/substrate lattice misfit, the deposited material is known to aggregate into island-like shapes. We have obtained an analytical expression of the total free energy, which consists of strain energy, surface energy and interfacial energy of a coherent island/substrate system, and the change of equilibrium aspect ratio versus the volume of the island and the misfit of lattices in the system, which provides a broad perspective on island behaviour. These then were used to study the equilibrium shapes of the system. The results show that in order to minimize the total free energy, a coherent island will have a particular height-to-width aspect ratio, called equilibrium aspect ratio, that is a function of the island volume and misfit. The aspect ratio is increased with increasing island volume at a fixed misfit, and with increasing misfit strain between the island and substrate at a fixed island volume. Moreover, the effect of misfit dislocation on the equilibrium shape of the island is also examined. The results obtained are in good agreement with experiment of observations and thus can serve as a basis for interpreting the experiments.     

功能性CdS纳米溶胶的合成及在测定痕量铜中的应用

制备无机纳米溶胶CdS,并对其进行了功能性修饰,研究功能性CdS纳米溶胶的荧光性质,以该纳米粒子为探针建立了荧光猝灭法测定痕量铜(Ⅱ)的新方法。研究了此试剂与铜(Ⅱ)荧光反应的最佳条件,在λex/λem=450/674 nm处,其铜(Ⅱ)质量浓度在0.5~108.0μg/L范围内与△IF呈良好的线性关系,方法的检出限为0.12μg/L。该方法已应用于天然水及发样中铜(Ⅱ)的测定,结果满意。     

纳米结构SmCo/FeCo多层薄膜的磁性

研究了用磁控溅射方法制备的纳米结构Sm₂₂Co₇₈单层膜、Sm₂₂Co₇₈/Fe₆₅Co₃₅双层膜及Sm₂₂Co₇₈/Fe₆₅Co₃₅/Sm₂₂Co₇₈三层膜的磁性,特别是双层膜及三层膜系统中的Fe₆₅Co₃₅软磁层厚度d对薄膜剩磁比(M_r/M_s)和矫顽力(H_c)的影响.所有样品的磁滞回线测量表明,该系列薄膜的易磁化轴在膜面内.磁滞回线的单一硬磁相特征,说明SmCo硬磁层与FeCo软磁层之间的交换相互作用使两相很好地复合在一起.在双层膜和三层膜中,M_r/M_s随软磁层厚度d的增加单调上升,而矫顽力随d的变化出现一峰值.通过研究ΔM随磁场H的变化,发现随着软、硬磁相界面数的增加,ΔM曲线的正峰数量逐渐减少;负峰数量逐渐增强,负峰的半高宽逐渐减少. 关键词：     

基于实测数据的公路桥梁动态养修策略自适应优化模型

为了有效利用桥梁管养资源以确保桥梁在运营期的服役安全,本文构建了适用于公路桥梁的管养策略优化模型。基于1996—2020年间国内沿海地区208座及内陆地区176座存在历史养修工作的公路桥梁性能检测数据,建立了考虑养修时服役时长与养修频次的养修增益系数计算方法,并通过极大似然估计法计算出养修增益系数的取值范围。通过将改进逆高斯过程与贝叶斯更新方法结合建立了桥梁动态养修策略模型,并利用大量实测数据对模型性能进行评估,结果表明：模型预测平均相对误差为11.1%,可在一定程度上满足工程需要。采用改进后的灰狼算法对动态养修策略模型中的决策向量进行自适应优化,寻找使得剩余寿命累积成本最低的决策向量,并通过实际桥梁优化算例证实了决策向量最优解的存在以及自适应优化模型的有效性。     

离子色谱法测定石墨中氟

石墨试样于500℃用氢氧化钠高温熔融提取,用热水浸泡洗出熔块以离子色谱法测定氟离子含量。用Dinoex AS15色谱柱,以20 mmol·L^-1氢氧化钠溶液为淋洗液等度洗脱,用电导检测器测定。氟离子的质量浓度在0.01～1.0 mg·L^-1范围内与其峰面积呈线性关系。方法用于4个产地的14个石墨样品分析,氟的质量分数在3.16×10²～2.04×10³mg·kg^-1之间。测定值的相对标准偏差（n=11）均低于3.0%。     

The ternary Ni–Al–Co embedded-atom-method potential for γ/γ Ni-based single-crystal superalloys: Construction and application

An Ni–Al–Co system embedded-atom-method potential is constructed for the γ(Ni)/γ(Ni3Al) superalloy based on experiments and first-principles calculations. The stacking fault energies(SFEs) of the Ni(Co, Al) random solid solutions are calculated as a function of the concentrations of Co and Al. The calculated SFEs decrease with increasing concentrations of Co and Al, which is consistent with the experimental results. The embedding energy term in the present potential has an important influence on the SFEs of the random solid solutions. The cross-slip processes of a screw dislocation in homogenous Ni(Co) solid solutions are simulated using the present potential and the nudged elastic band method. The cross-slip activation energies increase with increasing Co concentration, which implies that the creep resistance of γ(Ni)may be improved by the addition of Co.     

bcc Fe中刃型位错的结构及能量学研究

基于位错理论，利用分子动力学方法建立了〈100〉{010}，〈100〉{011}，1/2〈111〉{011}和1/2〈111〉{112}刃型位错的芯结构，并计算了这四种刃型位错的形成能、位错芯能量和芯半径.计算结果表明：〈100〉{010}和〈100〉{011}刃型位错的形成能比1/2〈111〉{011}和1/2〈111〉{112}刃型位错的要高，这表明〈100〉刃型位错比1/2〈111〉刃型位错更难形成.而〈100〉{010}和〈100〉{011}刃型位错的芯半径比1/2〈111〉{011}和1/2〈111〉{112}刃型位错的小，这说明在1/2〈111〉刃型位错中位于奇异区的原子数多于〈100〉刃型位错，而这些原子要比完整晶体中的原子具有更大的活性.可见，1/2〈111〉刃型位错比〈100〉刃型位错更易运动，且〈100〉刃型位错在bcc Fe中难以形成. 关键词： bcc Fe 刃型位错 分子动力学模拟     

γ-TiAl中Nb和Mo合金化效应的第一性原理研究

基于密度泛函理论框架下的第一性原理离散变分(DV)和DMol方法研究了4d过渡金属元素在γ-TiAl 中的择优占位行为及其Nb和Mo的合金化效应.转移能的计算结果表明Y，Zr，Nb，Mo在γ-TiAl中有Ti占位倾向，而Tc，Ru，Rh和Pb则表现为Al占位倾向.通过对差分电荷密度、Mulliken轨道集居数以及态密度的分析表明Nb和Mo可以提高杂质元素与其近邻基体元素之间的相互作用和相应原子之间的键合强度，导致较强的固溶强化效应. 关键词： 密度泛函理论 第一性原理 电子结构