铜镍70/30合金抗蚀性与合金微观均匀性的关系

用测量顺磁磁化率的方法研究了70/30铜镍合金固液体中Fe-Ni原子偏聚团的出现与热处理的关系,发现淬火后的合金在375℃—400℃范围内停留,将迅速出现原子偏聚团。同时用恒电位擦伤试验研究了这种不均匀固溶体与合金抗冲蚀性的关系,发现当顺磁磁化率上升时,合金表面钝化膜的自愈能力下降,在流动海水中不均匀固溶体钝化膜的自愈速度仅为均匀固溶体的一半。     

基于均匀形核的金属液滴凝固过程

研究了均匀形核的金属液滴凝固过程,应用渐近分析法求得金属液滴内晶核生长数学模型的渐近解,分析了表面张力、界面动力学参数、初始晶核尺寸和过冷度对晶核界面生长速度、晶核半径以及液滴凝固时间的影响.在一定的过冷条件下,表面张力和界面动力学参数显著减缓了晶核界面生长速度.在凝固开始的很短时间内晶核界面生长速度迅速上升,当速度上升到最大值后,随着晶核半径的增大,界面生长速度逐渐减慢,表面张力和界面动力学参数对晶核生长速度的作用也逐渐减小.过冷度越大,液滴凝固时间越短.经过在开始的瞬变凝固阶段之后,温度场从设定的初始分布迅速地调整为由过冷度、表面张力、界面动力学参数等所确定的特定温度分布.     

金属添加方式对NiFe基/NiFe2O4金属陶瓷微观组织的影响

采用模压真空烧结法制备了2种金属陶瓷.差热分析、X射线衍射和扫描电镜结果表明:金属相加入方式对陶瓷的结构和组成有较大影响;当Al以单质形式加入时,Al会完全改变NiFe2O4原有尖晶石相,形成新尖晶石相,同时,这种加入方式会导致金属各元素的局部分布不均匀;当Al以合金化形式加入时,由于合金化后Al的扩散得到了较好地控制,没有改变原有陶瓷成分.2种金属陶瓷中的陶瓷相在高温烧结中都不稳定,都出现了离解现象.     

金属强度及耐热性关于K状态的理論

根据最近对固溶体强度研究的结果认为:合金元素原子在固溶体中并不是均匀地无序的分布着,而是经常形成有近程序的集团。例如Rudman等曾证明在许多合金中(如Ni-Au)都存在原子之集聚。在以镍铬合金为代表的一系列固溶体中K状态之存在很可能也反映了以上这种规律。很早就发现(Thomas)在许多合金中(如Ni-Cr,Ni-Al,Ni-Cu,Fe-Al,Fe-Si等)电阻的变化十分反常:冷加工导致他们的电阻率减少而随后的回火重新使电阻率上升。金相及x光分析证明这种状态是单相的,因此这种状态(一般称为K状态)一定是相应于原子分布的不均匀性。之后等利用电阻、热膨胀、硬度及组织分析详细的研究了这一现象的动力学过程,他认为建立K状态相当于一种“无析出的时效”,其结果就破坏了固溶体之均匀性而在固溶体晶格     

Pr_(60)Ni_(25)Al_(15)大块非晶液体的黏度特征和强液体行为

采用铜模铸造法制备了Pr60Ni25Al15大块非晶合金,利用三点压弯式黏度仪,测定了Pr60Ni25Al15在玻璃转变点附近的黏度,得到了它的动力学脆性系数和流变激活能分别为:m=31.66,E=10689.17K,表明大块非晶合金Pr60Ni25Al15是一种强液体.分析了合金在过冷态的流变激活能变化规律,发现流变激活能的变化并不符合Kivelson的Super-Arrhenius公式.而且发现,非晶的流变激活能和晶化激活能之间存在着正比关系.     

基于均匀形核的金属液滴凝固过程

研究了均匀形核的金属液滴凝固过程,应用渐近分析法求得金属液滴内晶核生长数学模型的渐近解,分析了表面张力、界面动力学参数、初始晶核尺寸和过冷度对晶核界面生长速度、晶核半径以及液滴凝固时间的影响。在一定的过冷条件下,表面张力和界面动力学参数显著减缓了晶核界面生长速度。在凝固开始的很短时间内晶核界面生长速度迅速上升,当速度上升到最大值后,随着晶核半径的增大,界面生长速度逐渐减慢,表面张力和界面动力学参数对晶核生长速度的作用也逐渐减小。过冷度越大,液滴凝固时间越短。经过在开始的瞬变凝固阶段之后,温度场从设定的初始分布迅速地调整为由过冷度、表面张力、界面动力学参数等所确定的特定温度分布。     

用曲面积分计算浮力的作用点

从液体的压强公式出发,通过曲面积分,分2种情况,即静止液体密度均匀、物体密度分布任意时的情况和静止液体密度不均匀时的情况,求出浮力的作用点位置.同时也给出了一个通过空间曲面积分化简空间力系的实例.     

玻璃化转变与结构弛豫

基于最新发现的玻璃系统中介观尺度上的动力学关联的不均匀性,建立了非均匀耦合耗散的玻璃化转变模型(HCDmodel),给出了描述玻璃体中过冷液态、玻璃化转变和玻璃态异常时效的耗散和"扩散”相耦合的统一偏微方程,对实验现象进行了统一描述.     

Zr_(55)Cu_(35)Al_(10)金属玻璃中紧键结合团簇的定量表征

定量表征金属玻璃的原子结构是深入理解和解释金属玻璃独特的物理性能和力学性能的关键.本文通过铜模吸铸法制备了Zr55Cu35Al10大块金属玻璃圆棒状试样,并利用中子衍射获得试样的对分布函数,从而定量地定义了金属玻璃紧键合团簇模型中的紧键合团簇.还通过第一性原理分子动力学模拟对Zr55Cu35Al10大块金属玻璃局域原子结构进行模拟计算,从模拟得到的结构中提取了许多紧键合团簇,并通过团簇尺寸对其定量地表征.     

系列势阱深度下二元Lennard-Jones液体的径向分布函数

径向分布函数是一个描述液体和非晶体结构的重要物理量,运用分子动力学模拟方法对二元Lennard-Jones液体在系列势阱深度下的径向分布函数进行了研究.结果表明,随着两类原子势阱深度比值k的增大,所有原子的总的径向分布函数的第一峰值、第一谷值以及第二峰值基本不变;但是同类原子的径向分布函数和异类原子径向分布函数的特征却随k出现了变化,并表现出不同于一般径向分布函数特征的情况.最后,结合体系的瞬态图像,对径向分布函数的变化原因进行了解释.     

Mechanism of Ag and Al on improving the glass forming ability of CuZr-based alloys

By a mean field theoretical computation,the equilibrium distributions of additional Ag and Al in the crystalline phase of CuZr-based alloys were determined to occupy the two sublattices of the B2 structure randomly.With the molecular dynamics technique,the effects of Ag and Al on the enthalpy difference(ΔH) between the supercooled melt and the crystalline phase were evaluated.The improved glass forming ability of Cu45Zr45Al10 and Cu45Zr45Ag10 can be attributed to their remarkably smaller ΔH than that of CuZr.The calculated diffusion coefficients are more sensitive to the atomic weight of the component atoms than to their interaction strength.As the component atom with the largest mass,the additional Ag increases the viscosity of the supercooled melt significantly and the experimentally stronger glass formation ability of Cu45Zr45Ag10 than Cu45Zr45Al10 can be well understood.     

液态Ca50Zn50合金快速凝固过程中微观结构的演变特性

采用分子动力学方法对液态Ca50Zn50合金的快速凝固过程进行了模拟研究.并采用双体分布函数、HA键型指数法、原子团类型指数法(CTIM)和可视化等方法对凝固过程中微观结构的演变特性进行了分析.结果表明：由于Ca，Zn原子的半径差异较大，导致总双体分布函数的第1峰明显分裂成为3个次峰，随着温度下降，半径较小的Zn原子互为近邻的几率明显增加.系统中1551键型所构成的二十面体基本原子团(12 0 12 0)的数量占绝对优势，对非晶态结构的形成起主导作用.系统中基本原子团的中心原子主要是原子半径较小的Zn原子.具有短程序的基本原子团之间大多以共顶点(VS)，共棱线(ES)，共面(FS)和相互交叉(IS)的方式相结合，在凝固形成非晶态的过程中，基本原子团大多以相互交叉(IS)的方式相结合，最后形成各种不同尺寸的、原子结合比较紧密、结构比较稳定的较大团簇.     

原子尺寸差效应对Au的势能曲面及玻璃形成能力的影响

运用分子动力学模拟方法,采用镶嵌原子势,研究了金属Au和AuAu′（Au为正常尺寸的金原子,Au′为半径尺寸变大10%的金原子,两者的原子比例为3：1）在发生玻璃转变过程中的势能曲面,探讨了原子尺寸差效应对势能曲面的影响.我们发现增加原子尺寸差会导致Au的势能曲面发生显著的变化：它使高-低温的内在势能差变大;导致每个温度下内在能量分布变宽,势能曲面变得粗糙;使得体系的海森矩阵特征值分布曲线的峰值变矮,势能曲面上的结构重排方向更少,重排几率更小;导致过冷液态区的流变激活能随温度降低增加更快.以上原子尺寸差效应导致的势能曲面的所有的变化,都有利于提高非晶的形成能力.     

金属玻璃的液态结构及其动力学胶体模拟

研究金属玻璃对于改善性能,开发新的合金体系有重要意义。由于实验手段的局限,目前为止还未能直接观测到液态结构的演化过程。胶体体系可以得到直观可视的粒子图像,已被应用于模拟研究原子体系的物理变化过程。通过不同的胶体体积浓度来模拟金属玻璃熔体,分析了不同胶体液态体系中的团簇结构,并对胶体粒子的扩散规律进行了探讨。结果表明液态体系的浓度越高,粒子的扩散速率越慢,局域特征结构发生变化,并在高浓度液态结构中观察到了结构的局域有序性动力学阻滞形成的笼子效应,为胶体体系液态微结构随浓度的演化提供了直接的实验证据。     

Atomic model of liquid pure Fe

Using a θ-θ X-ray diffractometer, the liquid structure of pure Fe was investigated and the diffraction intensity, structure factor, pair distribution function as well as the coordination number and atomic distance were obtained. The experimental results showed that there was also a pre-peak on the curve of the structure factor of liquid pure Fe. The pre-peak is a mark of medium-range order in melts. According to the characteristics of pre-peak, an atomic model of liquid pure Fe is constructed, namely, the structure of liquid pure Fe is a combination of clusters consisting of bcc cells with shared vertexes and other atoms with random dense atom distribution.     

Influence of nickel and copper on liquid structure of CuAlNi shape memory alloys

Liquid structure of molten pure Cu, Cu-12Al, Cu-12Al-4Ni (mass fraction, %) alloys has been investigated using the X-ray diffraction method. It is found that the main peak of the structure factor of pure Cu is symmetrical. In the front of main peak, the curve takes on a shape of parabola, whereas a distinct pre-peak has been found around a scattering vector magnitude of 18.5 nm^?1 in the structure factor of the liquid Cu-12Al alloy. This pre-peak increases its intensity with the addition of Ni in the liquid Cu-12Al-4Ni alloy. The appearance of a pre-peak is a mark of the mediate-range order. Based on Daken-Gurry theory and according to mutual interaction between unlike atoms, the analysis of correlation between different composition and liquid structure was done: the strong interaction exists between Cu and Ni, so Cu-Al can form strong chemical bond which causes compound-forming behavior. Therefore, the medium-range size clusters can form in melt. The presence of the pre-peak corresponds to these clusters. The addition of Ni can strengthen the interaction between unlike atoms and increase the sizes of clusters, thus result in the height of pre-peak increasing.     

Influence of nickel and copper on liquid structure of CuAINi shape memory alloys

Liquid structure of molten pure Cu, Cu-12Al, Cu-12Al-4Ni (mass fraction, %) alloys has been investigated using the X-ray diffraction method. It is found that the main peak of the structure factor of pure Cu is symmetrical. In the front of main peak, the curve takes on a shape of parabola, whereas a distinct pre-peak has been found around a scattering vector magnitude of 18.5 nm^-1 in the structure factor of the liquid Cu-12Al alloy. This pre-peak increases its intensity with the addition of Ni in the liquid Cu-12Al-4Ni alloy. The appearance of a pre-peak is a mark of the mediate-range order. Based on Daken-Gurry theory and according to mutual interaction between unlike atoms, the analysis of correlation between different composition and liquid structure was done: the strong interaction exists between Cu and Ni, so Cu-Al can form strong chemical bond which causes compound-forming behavior. Therefore, the medium-range size clusters can form in melt. The presence of the pre-peak corresponds to these clusters. The addition of Ni can strengthen the interaction between unlike atoms and increase the sizes of clusters, thus result in the height of pre-peak increasing.     

初始条件对Ga冷凝过程影响的模拟研究

对液态金属快速凝固过程进行了分子动力学模拟研究.以1000个液态纯金属Ga原子的系统为例,深入考察了微观结构组态的变化.采用H-A键型指数法分析该过程中各种键的变化情况.发现在其微观结构的转变过程中,与二十面体及其缺陷结构密切相关的1551键型起着重要的作用,同时,还发现不同的初始平衡态对其固态微结构有明显的影响,这-结果对于深入理解液-固微结构之间的转变关系,具有一定的理论和实际意义.     

Direct observation of a local thermal vibration anomaly in a quasicrystal

Quasicrystals have long-range order with symmetries that are incompatible with periodicity, and are often described with reference to a higher-dimensional analogue of a periodic lattice. Within the context of this 'hyperspace' crystallography, lattice dynamics of quasicrystals can be described by a combination of lattice vibrations and atomic fluctuations--phonons and phasons. However, it is difficult to see localized fluctuations in a real-space quasicrystal structure, and so the nature of phason-related fluctuations and their contribution to thermodynamic stability are still not fully understood. Here we use atomic-resolution annular dark-field scanning transmission electron microscopy to map directly the change in thermal diffuse scattering intensity distribution in the quasicrystal, through in situ high-temperature observation of decagonal Al72Ni20Co8. We find that, at 1,100 K, a local anomaly of atomic vibrations becomes significant at specific atomic sites in the structure. The distribution of these localized vibrations is not random but well-correlated, with a quasiperiodic length scale of 2 nm. We are able to explain this feature by an anomalous temperature (Debye-Waller) factor for the Al atoms that sit at the phason-related sites defined within the framework of hyperspace crystallography. The present results therefore provide a direct observation of local thermal vibration anomalies in a solid.     

Mechanism of Ag and Al on improving the glass forming ability of CuZr-based alloys

By a mean field theoretical computation, the equilibrium distributions of additional Ag and Al in the crystalline phase of CuZr-based alloys were determined to occupy the two sublattices of the B2 structure randomly. With the molecular dynamics technique, the effects of Ag and Al on the enthalpy difference (ΔH) between the supercooled melt and the crystalline phase were evaluated. The improved glass forming ability of Cu₄₅Zr₄₅Al₁₀and Cu₄₅Zr₄₅Ag₁₀ can be attributed to their remarkably smaller ΔH than that of CuZr. The calculated diffusion coefficients are more sensitive to the atomic weight of the component atoms than to their interaction strength. As the component atom with the largest mass, the additional Ag increases the viscosity of the supercooled melt significantly and the experimentally stronger glass formation ability of Cu₄₅Zr₄₅Ag₁₀ than Cu₄₅Zr₄₅Al₁₀ can be well understood.