Cu对Fe-NiAlMn合金析出强化过程的影响EI北大核心CSCD

将Fe-NiAlMn和Fe-CuNiAlMn合金在900℃固溶2 h后水淬,并在500℃时效不同时间。利用显微硬度测试和原子探针层析技术(APT)研究Cu的添加对Fe-NiAlMn合金析出强化过程的影响。结果表明:Cu的添加增强了时效初期的析出强化效果,加快了整个析出强化进程。时效过程中,Cu元素首先偏聚形核成为富Cu相,并促使Ni,Al,Mn元素在富Cu相与基体界面处偏聚形核形成Ni(Al,Mn)相,两相为核壳结构。随着时效时间的延长,富Cu相由BCC结构转变为FCC结构,与Ni(Al,Mn)相逐渐分离。     

基于CALPHAD及Thermo-Calc的RPV材料析出相分析

目的对服役时面临高温、高压、低温脆化、应力腐蚀、强中子辐照的反应堆压力容器(RPV)用材料进行成分分析并优化,提出一种材料优化的方法。方法利用CALPHAD方法以及Thermo-Calc软件对压力容器所使用的材料3级、4N级以及5级SA508钢进行析出相分析,并分析当C, Mn, Cr等合金元素含量变化时,各个析出相的变化,探究其中规律并从材料热力学角度进行相变分析和成分优化。结果 3级、4N级以及5级钢中析出相的区别主要在M_7C_3和M_(23)C_6;3级508钢中,当C的质量分数为0.20%与0.18%时,Mn含量均保持下限值,Cr含量均取拐点值,所选取合金成分可具有良好的性能。结论利用相图计算的方法可以实现核电压力容器材料进行成分的初步优化,但结果还需进一步精确化。     

熔体金属铜凝固过程中原子团簇结构的形成与生长特性

采用分子动力学方法对液态金属Cu在两种不同冷却速率下的凝固过程中其原子团簇结构的形成与生长特性进行了模拟跟踪研究.运用双体分布函数、HA键型指数法、原子团簇类型指数法和可视化分析等方法对凝固过程中原子团簇的微观结构演变特性进行了分析研究.研究结果发现:冷却速率为4.0×1012 K/s和2.0×1012K/s时,系统形成以1421、1422键型或由这两种键型构成的面心立方(fcc)(12 0 0 0 12 0)和六角立方(hcp)基本原子团(12 0 0 0 6 6)为主体的晶体结构;尤其是由1421键型构成的面心立方(12 0 0 0 12 0)基本原子团在原子团簇结构的形成和晶体生长中占主导地位.同时还发现:两种冷速下的结晶温度分别为673 K和773 K,即冷却速度越慢,结晶温度越高;系统最终形成了fcc和hcp的混合晶体结构,但以fcc晶体结构为主;fcc(12 0 0 0 12 0)基本原子团在慢速低温时具有较好的遗传特性,基本原子团之间很容易连接在一起生长成较大的纳米级大团簇结构.     

纳米团簇碰撞合并过程的分子动力学模拟

一直以来,金属纳米材料有着非常重要的应用价值且受到广泛关注,金属团簇碰撞合并过程的研究成果对认清团簇的沉积和纳米金属膜及块体材料的形成有重要的意义。采用Johnson的嵌入原子势(Embeded atom method,EAM)模型并结合分子动力学模拟方法,模拟金原子团簇在不同的碰撞平动速度作用下的碰撞合并过程,仅给弹团簇一定大小的碰撞动能,迫使两个团簇产生相对速度并发生相互碰撞合并,研究在不同的碰撞平动速度下和不同的团簇大小下对团簇碰撞合并过程产生的影响及对碰撞合并之后新团簇的性质产生的影响。在进行模拟碰撞之前,先对团簇进行了"退火"处理,只模拟了同等尺度大小的两个金原子团簇之间的碰撞合并过程。     

铌-钒微合金钢中碳氮化合物的析出特点

用三维原子探针分析了Nb—V微合金钢中析出相的特征,发现不同大小的析出团簇成分有较大的差异。结果表明：碳原子首先在位错等缺陷处偏聚,然后钒和铌原子依次向碳原子偏聚处聚集,先后形成V-C和V-Nb—C原子团簇,进而发展成（Nb,V）C复合相,并随着其进一步长大,成分出现不均匀。当合金中存在氮元素时,也会形成（Nb,V）（N,C）复合相。     

P对Fe基非晶合金玻璃形成能力及磁性能的影响

采用XRD、DSC、SEM、TEM和、VSM等检测方法研究了Fe(73.65-x)Ni1Al5Ga2PxB9.6Si3C5.75(x=6.65、7.65、8.65、9.65)系列合金的微观结构、玻璃形成能力及磁性能.实验结果表明,当x=8.65时,样品为非晶结构,并深入分析了此时结构中的原子团簇结构;当x=7.65时,合金为在非晶基体上析出的纳米晶结构;当x=6.65时,在非晶基体上出现了大量的晶态相复合组织.热力学分析显示,用参数7能更合理地表征合金的玻璃形成能力,为C1>C2>A4.当P含量为7.65%(原子分数)时合金具有较好的软磁性能,其矫顽力为6.0Oe,饱和磁化强度为149.4emu/g.     

两相区形变对含铜低碳钢合金元素配分的影响

采用DIQ(两相区形变-保温-淬火)热处理工艺,借助扫描电镜(SEM)及透射电镜(TEM)等测试手段研究了两相区不同变形量对一种含Cu低碳钢组织演变、位错密度和Mn、Cu合金元素配分行为与分布的影响规律。结果表明,对于经历了两相区热模拟压缩变形处理的含Cu低碳钢,随变形量的增加,铁素体和马氏体组织均趋于细化,位错密度逐渐增加,合金元素配分行为先增强后减弱。两相区变形处理的变形量为10%时,Mn、Cu原子的配分效果最好,二者在马氏体中的平均含量较原实验钢分别提高了62.82%和20.73%。     

合金元素对CoCrFeNi基高熵合金相组成和力学性能影响的研究现状

基于多主元设计理念的高熵合金(又称多主元合金)虽然组成元素复杂,但能形成简单结构的固溶体,并具有优异的性能,已成为当前高性能金属材料的研究热点之一。目前的研究主要集中在固溶体形成条件、成分种类、含量、组织结构及不同退火温度对合金的组织和力学性能的影响等方面。学者们还界定了形成固溶体时合金混合焓、原子半径及价电子浓度(VEC)的范围。当前的研究以CoCrFeNi基合金最为广泛,主要研究目标包括提高BCC型合金的塑性或FCC型合金的强度,以及开发具有良好的可铸性、易适应大规模生产的共晶高熵合金。通过降低晶粒尺寸、热处理和引入新元素等方法,使高熵合金产生晶界强化以及析出细小、弥散的第二相,从而有效地强化FCC基体。通过一系列的合金设计,研究出一些低成本、高性能的合金,进而也可用于一些高性能要求的零件或制备成高性能涂层。本文综述了合金元素Al、Cu、Ti、Mn、Mo、Pd、Nb及两种元素协同作用对铸态CoCrFeNi基高熵合金的相组成和力学性能的影响。通过对比发现,不同元素由于其原子半径、电负性以及与其他元素的结合力不同对高熵合金的相形成产生不同的影响,从而影响其力学性能。Al、Ti和Mo等原子半径较大元素的添加会产生固溶强化,使得合金的硬度增大。同时,Al元素的添加会因形成有序的B2相而产生第二相强化;部分合金还能形成共晶高熵合金。Ti和Mo元素由于与其他元素的混合焓较小容易形成复杂的化合物使得合金变脆。而Cu与其他元素混合焓较大,易优先在枝晶间析出。铸态下Mn含量的变化不影响合金的晶体结构,合金为FCC相。经过时效处理后,Mn含量高的合金有少量σ相析出。添加Nb元素后,合金由于Laves相的出现强度增加且变脆。此外,还对添加Pb元素后合金的饱和磁化性能以及部分合金的耐腐蚀性等进行了综述。本文可为高熵合金的成分设计及研究提供参考。     

金属凝固过程中纳米级团簇结构的形成、演变与表征研究

采用分子动力学方法对含有100万个Na原子的液态金属大系统在凝固过程中纳米级团簇结构的形成与演变进行了模拟研究。采用Honeycutt-Andersen（HA）键型指数法和原子团类型指数法（CTIM）的基本原子团表征了各种类型大团簇的结构组态。结果显示：在液态金属Na凝固过程中，与1551键型密切相关的（13364），（131102），（14248）等3种基本原子团及其组合在微观结构转变中起着最重要的作用；凝固过程中形成的纳米级大团簇结构是由大小不同的中、小团簇及各种基本原子团相互连接而成，且大团簇结构内各种基本原子团的中心原子都是相互呈单键连接或多键连接，团簇结构内呈多键结合的中心原子的数目越多，该团簇越稳定；系统中各种类型团簇结构的数目具有明显的幻数特性，与Knight等人的实验结果甚为相符。     

RPV模拟钢中纳米富Cu析出相的复杂晶体结构表征

RPV模拟钢样品经过890℃水淬,660℃调质处理,然后在400℃时效13000h后,用高分辨透射电镜和能谱仪相结合的方法研究了RPV模拟钢中纳米富Cu析出相中的复杂晶体结构。纳米富Cu析出相的平均尺寸约为20nm,除了观察到常见的亚稳态9R结构、3R结构和稳态fcc结构外,还观察到同一富Cu析出相由3种不同的晶体结构组成,并分别分布在5个不同的区域中,包括1处9R、2处fcc和2处3R结构。9R结构与相邻的2个fcc结构形成的界面都具有特定的晶体取向,呈半共格关系,是由非孪晶9R结构演化而来。2处3R结构互为孪晶关系,是由孪晶9R结构演化而来。这种状态反映了纳米富Cu析出相从亚稳态演化到稳态结构的复杂过程。     

Catalysis by very small Au clusters

We review recent theoretical and experimental work on the catalytic properties of Au clusters that contain a few atoms and are supported on an oxide surface. The clusters are mass-selected and landed slowly on the oxide surface in ultra-high vacuum. STM measurements show that the clusters do not fragment and do not damage the surface when they are deposited nor do they coarsen after deposition. Their catalytic activity changes non-monotonically with the number of atoms and is sensitive to the nature of the support and to additives (hydroxyls, water, Na, Cl) present on the surface. Binary clusters (e.g. Au_nSr) can be more active than unary ones. Very recent work has managed to study catalysis by such clusters under realistic pressure conditions; their performance is very different from (and sometimes better than) that of large clusters.     

Non-collinear structure of Cr trimer on the surface of non-magnetic metals

Magnetic structure of Cr trimer clusters on non-magnetic metal substrate has been calculated by recursion method within Anderson model. The values of the moments are enhanced relatively to bulk bcc Cr due to the reduction of coordination number. Angles between the moments depend on the relations between hopping parameters V_ij, determined by the interatomic distance in the cluster. We performed systematic calculations of the ground state for different values of parameters V₁₂=V₁₃ and V₂₃. For V₁₂V₂₃ ground state corresponds to moments on the atoms 2 and 3 with opposite direction, whereas the moment on atom 1 is perpendicular to them. For V₁₂=V₂₃ the angle between each pair of moments equals 2π/3 and the total moment of the trimer is zero. A decrease of V₂₃ versus V₁₂ leads to collinear state with moment on the atom 1 antiparallel to the moments on second and third. Calculation in external magnetic field reveals the co-existence of two self-consistent states with essentially different total magnetic moments. In weak field these solutions are very close in energy whereas with the increase of the field the state with larger moment is stabilized.     

Computer simulation studies of Ar clusters

Results of the solid-liquid transition of Ar₁₃ cluster in a spherically symmetric external potential have been presented. The transition temperature is observed to show an elevation with pressure. The broadening of the heat capacity peaks indicate the transition becoming more diffused with pressure. The icosahedral structure of the cluster remains unaltered under pressure. Ar₅₅ cluster has also been studied by similar approach. A possible connection between glass transition phenomenon and melting of clusters under pressure has been examined. Communication no. 1413 from Solid State and Structural Chemistry Unit.     

Nonlinear electronic dynamics in free and deposited sodium clusters: Quantal and semi-classical approaches

The optical response of sodium clusters is studied using fully three-dimensional electronic dynamics, in real time, with an explicit ionic background. The obtained spectra are shown to come close to experimental results for free clusters. We use the approach also to compute the response of sodium clusters deposited on a NaCl(1 0 0) surface. The flattening of the clusters induced by the surface results in a shift and a large fragmentation of the plasmon resonance.     

Dynamics of clusters of charged particulates in electromagnetic fields

The dynamics of rigid clusters of charged particulates is the subject of this work. The work ascertains what properties of the cluster control its dynamic response to an external electromagnetic field. A primary focus is on the role of the distribution of the charges within the cluster and the effects of the Lorentz force on the overall body's linear and angular momentum. The presentation contains a derivation of the equations governing a charged cluster's dynamics and development of corresponding numerical methods for the simulation. Numerical examples are presented, along with comparisons to qualitative analytical results, where possible. Copyright © 2010 John Wiley & Sons, Ltd.     

Silver Atomic Quantum Clusters of Three Atoms for Cancer Therapy: Targeting Chromatin Compaction to Increase the Therapeutic Index of Chemotherapy

Nanomaterials with very low atomicity deserve consideration as potential pharmacological agents owing to their very small size and to their properties that can be precisely tuned with minor modifications to their size. Here, it is shown that silver clusters of three atoms (Ag₃‐AQCs)—developed by an ad hoc method—augment chromatin accessibility. This effect only occurs during DNA replication. Coadministration of Ag₃‐AQCs increases the cytotoxic effect of DNA‐acting drugs on human lung carcinoma cells. In mice with orthotopic lung tumors, the coadministration of Ag₃‐AQCs increases the amount of cisplatin (CDDP) bound to the tumor DNA by fivefold without modifying CDDP levels in normal tissues. As a result, CDDP coadministered with Ag₃‐AQCs more strongly reduces the tumor burden. Evidence of the significance of targeting chromatin compaction to increase the therapeutic index of chemotherapy is now provided.     

Electron emission from surfaces bombarded by MeV atom clusters

Pronounced suppression of electron emission from surfaces bombarded by fast clusters is one of the well-known vicinage effects. However, the main mechanism of the suppression still remains unsolved. In this paper, recent electron spectroscopy studies of the vicinage effect at Tsukuba are reviewed with emphasis on the suppression mechanism of the electron emission in the transport stage. We discuss that the interference of wake potentials generated by the cluster atoms is effective to disturb the electron transport. This mechanism reasonably accounts for the observed suppression of electron emission.