用双粒子模型研究微量元素与Ni在Ni3Al晶界共富集现象

双粒子模型的基础是描述原子之间相互作用势为EAM(embedded atom method)势的Monte Carlo模拟. 模型建议：在Ni₃Al晶界弛豫时，微量元素原子既被看作为偏析子又被看作为诱发子. 作为偏析子它在晶界偏析(或富集)，作为诱发子它诱发Ni原子在晶界偏析(或富集). 可见本模型能解析共偏析(或共富集)现象. 根据正(或诱发子)效应与负(或偏析子)效应的联合影响，模型解释了Ni在Ni₃Al晶界最明显富集现象. 关键词： 偏析子与诱发子 基体效应 在晶界共富集 晶界内聚性     

模拟锆(Zr) 的基体效应对Ni3Al-x atoms % Zr晶界内聚性的影响(英文)

利用双粒子模型研究微量元素锆(Zr)的基体效应对Ni3Al x atoms % Zr晶界内聚性的影响. 模型显示， x\[锆(Zr)的基体浓度\]从0.1增加到0.5， 在晶界Zr富集是增加的； Ni富集和Al贫乏在x=0.3时趋于最大. 模型还显示， Ni3Al x atoms % Zr晶界的内聚性在x=0.3时为最佳.     

Sr偏析Al晶界结构的第一性原理计算

采用基于密度泛函理论和局域密度近似的第一性原理赝势方法,计算了纯Al晶界和杂质Sr偏析Al晶界的原子结构和电子结构.结果表明Sr偏析引起了晶界膨胀和晶界处电子密度的大幅度降低,从而导致晶界结合力的减弱.这应为Sr杂质偏析引起的Al晶界脆化的主要根源所在. 关键词： Al晶界 Sr 杂质偏析 第一性原理计算     

Al,Cr共偏析α-Fe晶界对其结合强度影响的第一性原理研究

在密度泛函理论的框架下,采用广义梯度近似(GGA)研究了合金化元素Al,Cr在α-Fe+(210)晶界共偏析的作用.结果表明Cr提高了Fe晶界结合,为韧性杂质;而Al减弱了晶界的结合,是脆性杂质.Cr不能够彻底地消除Al的脆化作用,反而使其脆性增强.基于偏聚能分析表明Cr能有效地抑制Al偏析到晶界,提高α-Fe的力学性能.     

合金元素Zr韧化不同计量比Ni3Al合金的微观机制

利用正电子湮没技术(PAT)测量了不同化学计量比二元Ni3Al合金及不同Zr含量Ni3Al合金的正电子寿命谱,并估算了合金基体和晶界缺陷处的自由电子密度.结果表明,二元Ni77Al23合金的基体和缺陷态的自由电子密度都比二元Ni74Al26合金的高.Ni3Al合金晶界缺陷处开空间大于Ni空位或Al空位的开空间,晶界缺陷处的自由电子密度很低,金属键合力很弱.过化学计量比Ni74Al26合金的晶界缺陷开空间比亚化学计量比Ni77Al23合金的大,晶界结合力更弱.这是Ni74Al26合金更脆的原因.在Ni3Al合金中加入Zr,增加了合金中的金属键成分,使基体中的自由电子密度增加,增强了基体金属键合力,同时降低了合金的有序度,使合金晶界容易弛豫,晶界缺陷的开空间变小.另外,Zr原子偏聚到晶界,增加了晶界处的自由电子密度,同时引起晶界处Al贫化,减少了强共价性Ni-Al和Al-Al键,使晶界更易于变形,有利于提高合金的塑性.     

镍基单晶超合金Ni/Ni3Al晶界的分子动力学模拟

在镍基单晶超合金中,由于单晶Ni的晶格常数比单晶Ni3Al的稍小,在Ni/Ni3Al晶界面上必然要出现错配.采用分子动力学模拟了镍基单晶超合金的Ni/Ni3Al晶界的结构,考虑了两个不同的初始模型,并进行了分子动力学弛豫.弛豫的结果均表明:由于晶格的差异形成的错配能不是通过长程晶格错配的方式来释放,而是通过在局部区域形成位错的方式释放的.由于Ni3Al相周围Ni相环境的不同,形成的位错也有所不同.     

Co、Ni和Ga合金化对DO_(19)-Ti_3Al弹性性能影响的第一性原理研究

采用第一性原理的方法研究了Co、Ni和Ga元素对DO_(19)-Ti_3Al晶体的弹性性能的影响,结果表明:Co和Ni原子倾向于置换Ti原子而Ga原子则更倾向于置换Al原子;Co和Ni元素固溶可以减弱晶体内部电子杂化效应从而增大Ti_3Al晶体的本征塑性,其中Co元素的对晶体的本征塑性的增大效果显著;Ga元素固溶后Ti_3Al晶体的强度和硬度将得到提高.     

纯铜[0 1 1]倾侧型非共格∑3晶界结构稳定性分子动力学模拟研究

有研究表明, 非共格∑₃晶界的行为在中低层错能面心立方金属晶界 特征分布演化中发挥着重要作用. 为了掌握不同界面匹配的非共格∑₃晶界的特性, 本文利用分子动力学(MD)模拟方法首先研究了纯铜的[0 1 1]倾侧型 非共格∑₃晶界在700–1100 K温度范围内和常压下的结构稳定性. MD模拟采用原子间相互作用长程经验多体势, 步长为5×10^-15 s. 模拟结果表明: 所研究的五个非共格∑₃晶界, 其结构稳定性存在很大差异, 其一般规律是, 与(1 1 1)/(1 1 1)共格孪晶界之间的夹角(Φ角)越小, 晶界匹配值越大, 则非共格∑₃晶界越稳定; 反之亦然. Φ角最小的 (2 5 5)/(2 1 1)非共格∑₃晶界较稳定, 在退火过程中几乎不发生变化. 随着Φ角的增大, 非共格∑₃晶界不再稳定, 这类晶界会通过Miller指数较高一侧晶体每三层原子面合并为一层原子面 (或Miller指数较低一侧晶体每一层原子面分解为三层原子面)的机理 转变为亚稳的“台阶”状晶界, 台阶面部分地处于精确的能量极低 的{111}/{111}共格孪晶界上; 当提高温度退火时, 这种“台阶”状晶界最终会全部转变成稳定平直的{111}/{111}共格孪晶界. 关键词： 纯铜 ∑₃晶界')" href="#">非共格∑₃晶界 分子动力学模拟     

Al，Cr共偏析Fe晶界对其结合强度影响的第一性原理研究

在密度泛函理论的框架下,采用广义梯度近似(GGA)研究了合金化元素Al,Cr在Fe (210)晶界共偏析的作用。结果表明Cr提高了Fe晶界结合,为韧性杂质;而Al减弱了晶界的结合,是脆性杂质。Cr不能够彻底地消除Al的脆化作用,反而使其脆性增强。基于偏聚能分析表明Cr能有效地阻止Al偏析到晶界,改变Fe的力学性能。     

稀土La在α-Fe中占位倾向及对晶界影响的第一性原理研究

本文采用重合位置点阵理论构建了α-Fe的Σ3[110](112)对称倾转晶界模型,通过基于密度泛函理论的平面波超软赝势方法研究了稀土La元素在α-Fe中的占位倾向.结果表明,La在α-Fe晶界的杂质形成能最低,因而La原子倾向于占据晶界区;掺杂La前后的α-Fe晶界电子结构计算结果显示,La占位于α-Fe晶界会使体系中的电荷发生重新分配,将提供更多电子用于晶界区成键,使得Fe原子得到更多的电子,这将导致掺杂区原子间结合有离子化趋势,从而使La与晶界区相邻Fe原子之间的相互作用加强,也使晶界原子与晶界两侧Fe原子的键合加强,从能量角度解释了材料宏观力学性能变化的原因;计算同时发现,La加入后,也使晶界上的原子成键区态密度左移,降低了体系的总能量,使晶界结构更为稳定.     

AB initio calculation of tight-binding parameters of the NiNi,NiH,NiO,NiS bonds

Calculations of the tight-binding parameters of the NiNi, NiH, NiO and NiS bonds have been carried out using wavefunctions and effective potentials obtained from an atomic self consistent Hartree - Fock - Slater calculation. Results for the NiNi bond agree with the available parameters obtained through interpolation schemes. A study has also been made, of the variations of parameters with bond length and the parameters are shown to decrease rapidly with increasing distance.     

Clustering states in the62Ni(58Ni,58Ni)62Ni reaction

Excitation function and angular distributions of the⁶²Ni(⁵⁸Ni,⁵⁸Ni)⁶²Ni elastic scattering have been measured at incident⁵⁸Ni energies from 220.0 to 230.0 MeV in steps of 0.5 MeV. Evidence of two structures was found in the excitation function; a statistical analysis suggests a possible nuclear cluster quasi-molecular nature for these structures.     

X-ray photoelectron spectroscopy of Ni in Ni–Zn and Ni–Al alloys

X-ray photoelectron spectroscopy measurements on Ni in the alloys Ni, Ni₅₀Zn₅₀, Ni₂₀Zn₈₀ and Ni₅₀Al₅₀ have been made and confirm previous measurements of the band structure. The satellite lines on the Ni 2p and 3s lines are found to be present in the spectra even when the density of 3d states at the Fermi energy is low.     

61Ni Mössbauer spectra of fine Ni particles

We report the first measurements of fine Ni particles from⁶¹Ni Mössbauer spectroscopy. The average hyperfine field of the 10 nm particles at 4.2K is measured to be 7.7(4) T, compared to the measured value for Ni foil of 7.5(3) T. Application of an external field of 6 T to the fine particles causes a reduction of the hyperfine splitting to 1.5(6) T, a consequence of the negative hyperfine field at Ni nuclei. These results are discussed in terms of fine particle effects.     

Elastic scattering of Ni+Ni near the Coulomb barrier

Elastic scattering angular distributions have been measured for ⁵⁸Ni+⁶⁴Ni at three energies around the Coulomb barrier employing a new kinematic coincidence technique. The data are compared with the results of coupled-channels calculations including inelastic excitations as well as one-and two-neutron transfer reactions. The agreement is good and the calculations also agree well with the available transfer and fusion reaction data.     

Oxidation of Ni3Al–Ni3Nb alloys

Conclusions The Ni₃Al–Ni₃Nb alloys are oxidized as a result of the diffusion of oxygen ions toward the interface between the alloy and the oxidation product. This diffusion produces a relatively thick inner layer of complex composition; in addition, diffusion of nickel ions toward the interface between the oxidation product and the gas results in the formation of a thin outer layer of NiO. At any temperature, NiO in the inner oxide is reduced to Ni by niobium atoms. During the initial stages of the oxidation, the reduction occurs at the oxide-alloy inter face; during the later stages, it occurs at the interface between the oxide and the suboxide layer. Protective double oxides of NiO · Nb₂O₅ (t = 700–725 °) and NiO · Al₂O₃ (t = 800–850 °) form in the oxidation product. An -Nb₂O₅ conversion occurs at 825–900 ° and considerably reduces the oxidizability of the alloys. The -Nb₂O₅ lattice probably contains fewer oxygen vacancies than the -Nb₂O₅ lattice and thus has better protective properties.Translated from Izvestiya VUZ. Fizika, No. 12, pp. 75–83, December, 1969.     

An EPR study of Ni+ centers in SrF2:Ni and BaF2:Ni

An EPR study of RT X-irradiated SrF2:Ni and BaF2:Ni has been performed. Different kinds of Ni⁺ centers showing small deviations with respect to a basic structure have been observed. This basic structure consists of a Ni⁺ ion displaced along a <100> direction from the cation substitutional position toward the center of a face of the cube of fluorines. These results are similar to those previously reported on CaF2:Ni.

The spin Hamiltonian parameters of the different centers obtained from the analysis of the corresponding rotational diagrams are also reported.     

Evidence of non-statistical structures in the elastic and inelastic scattering of58Ni+58Ni and58Ni+62Ni and intermediate dinuclear states

Excitation functions and angular distributions of⁵⁸Ni+⁵⁸Ni and⁵⁸Ni+⁶²Ni scattering at energies just above the Coulomb barrier have been measured aroundθ _cm=90° in energy stepsΔE _cm=0.25 MeV fromE _cm ? 110 MeV toE _cm ? 120 MeV for⁵⁸Ni+⁵⁸Ni and fromE _cm ? 110 MeV toE _cm ? 118 MeV for⁵⁸Ni+⁶²Ni. Evidence for structure of non-statistical character has been found in the angle-summed excitation functions; this evidence is corroborated by the analysis of the angular distributions. This is the first time that non-statistical structure in elastic and inelastic scattering is reported with high confidence level for this mass and excitation energy ranges. Attempts are presented to understand the nature of this structure, including the presence of intermediate dinuclear states and virtual states in a potential well.