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     

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.     

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.     

Tb0.3Dy0.7(Fe1-xAlx)1.95合金的自旋重取向和穆斯堡尔

系统研究了室温和77K温度时Tb0.3Dy0.7(Fe1-xAlx)1.95(x=0,0.05,0.1,0.15,0.2,0.25,0.3,0.35)合金中金属Al替代Fe对自旋重取向和穆斯堡尔谱的影响. 结果发现,Tb0.3Dy0.7(Fe1-xAlx)1.95合金的易磁化方向随成分和温度在{110}面逐渐偏离了立方晶体的主对称轴,即自旋重取向. 室温下,当x=0.15时,Tb0.3Dy0.7(Fe1-xAlx)1.95合金中出现了少量非磁性相;x>0.15时,合金完全呈顺磁性;而77K温度下,x=0.2时合金仍然呈磁性相. 在室温和77K温度时,超精细场Hhf均随Al元素的增加而减小,而同质异能移IS随Al元素的增加而增加,四极劈裂QS随Al含量呈无规律的变化.     

Tb0.3Dy0.7(Fe1-xAlx)1.95合金的磁致伸缩、自旋重取向和穆斯堡尔谱研究

系统研究了室温下Tb0.3Dy0.7(Fe1-xAlx)1.95(x=0,0.05,0.1,0.15,0.2,0.25,0.3,0.35)合金中金属Al替代Fe对晶体结构、磁致伸缩、各向异性和自旋重取向的影响.结果发现,x<0.4时,Tb0.3Dy0.7(Fe1-xAlx)1.95完全保持MgCl2立方Laves相结构,晶格常量a随Al含量x的增加而增大.磁致伸缩测量发现,随着替代量x的增多磁致伸缩减小,x>0.15时超磁致伸缩效应消失;x<0.15时磁致伸缩在低场下(H≤4kA/m)有小幅增加,高场下迅速减小,而且易趋于饱和,说明添加少量Al有助于减小磁晶各向异性.内禀磁致伸缩λ111随Al替代量x的增加大幅度降低.对于0≤x<0.15,穆斯堡尔效应表明,随Al含量的增加Tb0.3Dy0.7(Fe1-xAlx)1.95合金中发生了自旋重取向,易磁化方向经历了[111]→[u v 0]→[u v w]的转变.由相对磁化率随温度的变化关系可以看出,Al替代Fe使自旋重取向温度降低.当x=0.15时,Tb0.3Dy0.7(Fe1-xAlx)1.95合金中出现了少量非磁性相;x>0.15时,合金在室温下呈现顺磁性.     

Tb0.3Dy0.6Pr0.1(Fe1-xAlx)1.95合金的磁性、磁致伸缩和穆斯堡尔谱研究

系统研究了室温下Tb0.3Dy0.6Pr0.1(Fe1-xAlx)1.95(x=0.05,0.1,0.15,0.2,0.25,0.3)合金中元素Al替代Fe对结构、磁性、磁致伸缩性能和自旋重取向的影响.测量结果发现,x<0.2时Tb0.3Dy0.6Pr0.1(Fe1-xAlx)1.95合金基本上是纯的单相,x=0.2时出现其他杂相,杂相随Al替代量的增加不断增多.随Al替代量x的增加,点阵常数a接近于线性增大,Curie温度TC逐渐下降,而矫顽力Hc急剧下降.振动样品磁强计(VSM)测量发现,磁化强度M随Al替代量x的变化较为复杂.VSM计和磁致伸缩效应测量共同表明,少量Al的替代有利于降低磁晶各向异性,而且随着Al替代量x的增多磁致伸缩系数快速减小,x>0.15时巨磁致伸缩效应消失.穆斯堡尔效应研究发现,随Al含量的增加Tb0.3Dy0.6Pr0.1(Fe1-xAlx)1.95合金中易磁化轴可能在{110}面逐渐偏离了立方晶体的主对称轴,发生自旋重取向,从而引起合金宏观磁性、磁致伸缩性能的变化.     

金属间化合物Ce(Ni1-xCux)2Al3的制备和热电特性

我们以Cu替代Ni,制备了金属间化合物Ce(Ni-xCux)2Al3(x=0.0,0.1,0.2,0.3,0.4),利用粉末X射线衍射法(XRD)对样品进行了表征.电阻率ρ(T)和热电势S(T)测量结果表明,由于Cu替代Ni使得单胞体积和3d传导电子数目增加,4f电子与传导电子之间的杂化减弱.近藤温度T-K随着x的增加而降低,体系趋于形成重电子系统.     

块体MgB_2中Zr元素对其致密性和微观结构的影响

将Mg粉、Zr粉和B粉按比例混合获得MgxZr1-xB2(x=5%、10%和20%),压制成型后,在流通氩气的条件下于800℃烧结2h。利用X射线衍射仪(XRD)、扫描电子显微镜(SEM)分析显微结构和化学组成,并且对烧结后的样品进行差热分析DSC。结果表明,适量的Zr掺杂使得MgB2的平均晶粒尺寸变小,晶界面积增加和晶粒连接性改善,从而获得致密性较高的MgB2超导体。     

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Ni3₃Al合金及不同Zr含 量Ni3₃Al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Ni77₇₇Al23₂₃合金的基体和缺陷态的自由电子密度都比二元 Ni74₇₄Al26₂₆合金的高. Ni3₃Al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 关键词： 3Al合金')" href="#">Ni3₃Al合金 微观机制 自由电子密度 韧化     

Tb0.3Dy0.7(Fe1-xAlx)1.95合金的磁致伸缩、自旋重取向和穆斯堡尔谱研究

系统研究了室温下Tb0.3Dy0.7(Fe1-xAlx)1.95(x=0,0.05,0.1,0.15,0.2,0.25,0.3,0.35)合金中金属Al替代Fe对晶体结构、磁致伸缩、各向异性和自旋重取向的影响.结果发现,x<0.4时,Tb0.3Dy0.7(Fe1-xAlx)1.95完全保持MgCl2立方Laves相结构,晶格常量a随Al含量x的增加而增大.磁致伸缩测量发现,随着替代量x的增多磁致伸缩减小,x>0.15时超磁致伸缩效应消失 x<0.15时磁致伸缩在低场下(H≤4kAm)有小幅增加,高场下迅速减小,而且易趋于饱和,说明添加少量Al有助于减小磁晶各向异性.内禀磁致伸缩λ111随Al替代量x的增加大幅度降低.对于0≤x<0.15,穆斯堡尔效应表明,随Al含量的增加Tb0.3Dy0.7(Fe1-xAlx)1.95合金中发生了自旋重取向,易磁化方向经历了[111]→[uv0]→[uvw]的转变.由相对磁化率随温度的变化关系可以看出,Al替代Fe使自旋重取向温度降低.当x=0.15时,Tb0.3Dy0.7(Fe1-xAlx)1.95合金中出现了少量非磁性相 x>0.15时,合金在室温下呈现顺磁性 关键词： 磁致伸缩 立方Laves相 自旋重取向 各向异性 穆斯堡尔谱     

合金元素韧化或脆化FeAl金属间化合物的微观机制

通过测量二元FeAl以及含B，Zr或Si的FeAl合金的正电子寿命谱参数，计算合金基体和缺陷处的价电子密度.结果表明，当Al原子和Fe原子结合形成FeAl合金时，Al原子提供价电子与Fe原子的3d电子形成局域的共价键.FeAl合金基体的价电子密度很低，FeAl合金中金属键和共价键共存.FeAl合金晶界缺陷的开空间大于Fe空位或Al空位的开空间，FeAl合金晶界处的金属键合力很弱.在FeAl合金中加入少量的B，一部分B原子以间隙方式固溶到FeAl基体中，增加基体的价电子密度；另一部分B原子偏聚到FeAl合金的晶界上，也增加了晶界处的价电子密度.在FeAl合金中加入Zr，增加了合金中的金属键成分，使基体中的价电子密度增加，增强了基体中金属键合力.Zr原子的加入还降低了FeAl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.Zr原子在晶界附近出现，还增加了晶界处的价电子密度.在FeAl中加入B或Zr有利于提高合金的韧性.在FeAl合金中加入Si，晶界处的Si原子与邻近的原子形成强的共价键，使得在晶界处参与形成金属键的价电子密度降低.在FeAl中加入Si使合金更脆. 关键词：     

B改善单晶和多晶Ni3Al合金力学性能的微观机制

通过测量Ｂ含量从０．００至２．２２ａｔ％的单晶和多晶Ｎｉ₃Ａｌ合金的正电子寿命谱，研究了单晶和多晶Ｎｉ₃Ａｌ合金中的微观缺陷和电子结构。结果表明，多晶Ｎｉ₃Ａｌ合金晶界中存在着开空间大于空位的缺陷。晶界缺陷处参与形成Ｎｉ－Ｎｉ和Ｎｉ－Ａｌ键的价电子浓度比基体或位错处的低，晶界是结合力弱化区域。偏聚到Ｎｉ₃Ａｌ合金缺陷上的Ｂ与缺陷处的Ｎｉ或Ａｌ原子形成强的共价键而增强了这些地方的结合力。以间隙方式固溶到Ｎｉ_{3< 关键词：}     

Surface segregation of Al substrate metal on Zr film surface

Segregation of substrate Al on thin Zr film, Zr/Al/Al system was investigated by heating the specimen in a UHV chamber. Dual-cathode magnetron-sputtering source was used for deposition of Zr film as well as thin Al film to avoid aluminum oxide formation at Zr/Al interface. Al segregates on Zr film surface at 730 K. It was found that oxide-free interface between film and substrate is important for segregation in Al system. The diffusion coefficient calculated for surface segregation and inter-metallic compound showed that the grain boundary diffusion and bulk diffusion are very close in Zr/Al/Al system. Hence, it is important to control specimen heating to cause surface segregation by grain boundary diffusion.     

Molecular dynamics simulations of the melting of Al–Ni nanowires

Molecular dynamics (MD) simulations were performed to investigate the influence of nickel (Ni) composition and nanowire thickness on the thermal properties of Al-x%Ni (at%) nanowires using the embedded atom model (EAM) potential. The melting of the nanowire was characterised by studying the temperature dependence of the cohesive energy and mean square displacement. The effect of the nanowire thickness on the cohesive energy, melting temperature, heat capacity as well as latent heat was studied in canonical ensemble. Moreover, the crystal stability of Al, Al-20%Ni, Al-40%Ni, Al-60%Ni, Al-80%Ni, Al₃Ni, Ni₃Al and Ni nanowires was studied at different temperatures using mean square displacement and cohesive energy.     

Melting properties of mixed Ni13-xAlx(x=0 to 13) clusters

Starting from the configuration full optimized by Genetic Algorithm (GA), the melting behaviors of Binary Ni13-xAlx(x=0 to 13) clusters have been investigated by Monte Carlo (MC) simulations with Metropolis algorithm with a n-body Gupta potential. In contrast to bulk, these clusters have smeared first order transitions occurring over a range of temperature. The melting temperature Tm calculated from Lindemanns criterion vary drastically with concentrations x. For most clusters studied, the average energy per atom E, the relative root-mean-square (rms) bond length fluchuation δ and the heat capacity C per atom related to the energy fluctuation of the system change with temperature in the transition region in manners differing from LJ and alkali metal clusters. For Ni12Al, Ni7Al6, Ni6Al7, Ni5Al8 clusters, there are behaviors characteristic of magic number in C, which do not exist in the pure TM clusters.     

深过冷液态Al-Ni合金中枝晶与共晶生长机理

在自由落体条件下实现了液态Al-4 wt.%Ni亚共晶、Al-5.69 wt.%Ni共晶和Al-8 wt.%Ni过共晶合金的深过冷与快速凝固. 计算表明, (Al+Al₃Ni)规则纤维状共晶的共生区是4.8–15 wt.%Ni成分范围内不闭合区域, 且强烈偏向Al₃Ni相一侧. 实验发现, 随液滴直径的减小, 合金熔体冷却速率和过冷度增大, (Al)和Al₃Ni相枝晶与其共晶的竞争生长引发了Al-Ni 共晶型合金微观组织演化. 在快速凝固过程中, Al-4 wt.%Ni亚共晶合金发生完全溶质截留效应, 从而形成亚稳单相固溶体. 当过冷度超过58K时, Al-5.69 wt.%Ni 共晶合金呈现从纤维状共晶向初生(Al) 枝晶为主的亚共晶组织演变. 若过冷度连续增大, Al-8 wt.%Ni过共晶合金可以形成全部纤维状共晶组织, 并且最终演变为粒状共晶.     

Quasicrystalline epitaxial single element monolayers on icosahedral Al-pd-mn and decagonal Al-ni-co quasicrystal surfaces

Single element quasicrystalline monolayers were prepared by deposition of antimony and bismuth on the fivefold surface of icosahedral Al71.5Pd21Mn8.5 and the tenfold surface of decagonal Al71.8Ni14.8Co13.4. Elastic helium atom scattering and low energy electron diffraction of the monolayers show Bragg peaks at the bulk derived positions of the clean surfaces, revealing highly ordered quasicrystalline epitaxial films. Their adatom densities of (0.9+/-0.2)x10(15) cm(-2) and (0.8+/-0.2)x10(15) cm(-2) on Al-Pd-Mn and Al-Ni-Co, respectively, correspond to roughly one adatom per Al atom of the quasicrystalline substrate surfaces.     

The relationship between chemical composition distributions and specific grain boundary conductivity in Y-doped BaZrO3 proton conductors

The relationship between chemical composition at a grain boundary and specific grain boundary conductivity is studied in Y-doped BaZrO₃ ceramics sintered at 1800 °C. Y enrichment at the grain boundary as yttrium concentration increased and Ba deficiency in ceramics as an increase of sintering time are observed. At the grain boundary, phase segregation, i.e. existence of secondary phase and amorphous phase which prevent proton migration, is not observed. The results indicate that at the grain boundary, concentration of Ba vacancy and Y substituted into Zr site is changed. Grain boundary conductivity shows significant dependences to Ba deficiency and Y concentration in ceramics. It is due to significant dependences of specific grain boundary conductivity to Ba deficiency and Y concentration in ceramics. The results indicate that proton migration across the grain boundary is sensitive to concentration of those effectively charged defect, i.e. Y substituted into Zr site and Ba vacancy at grain boundary.