Al-Cu-(Si)-(Sc)-(Zr)合金时效初期微结构演化模拟分析

运用蒙特卡罗方法计算模拟加入微合金元素Si,Sc和Zr的Al-Cu合金时效初期微结构的演化过程,分析微结构演化过程中溶质原子偏聚的特征及其与空位的相互作用,讨论Si,Sc,Zi与空位复合体的尺寸及空位周围原子的概率分布。结果表明,Sc原子与空位之间存在较强的相互吸引作用,使得合金中空位的可动性降低,Cu原子赖以扩散的空位急剧减少,从而导致Cu原子簇丛聚程度大幅度降低;微量的Si使Al-Cu-（Si）合金中的空位明显减少,而且Sc与空位的强烈相互作用也使得空位团簇化加剧。     

Al-Mg-Si-Zn合金时效早期纳米团簇的演变

运用蒙特卡罗方法计算模拟了Al-Mg-Si-Zn合金时效初期微结构的演化过程。模拟结果表明:Al-Mg-Si-Zn合金中Si在早期延缓了Mg/Zn形成复合团簇的进程速度,降低了Al-Mg-Si-Zn合金中Mg、Zn原子结合的程度,但未能显著改变Al-Mg-Si-Zn合金时效早期Zn/Mg团簇的演化过程,这可能是由Si原子与Mg、Zn原子之间相互作用都较弱造成的。研究表明,空位在微结构演化过程中对形成原子偏聚团起到重要作用。     

机械合金化Fe_(60)Si_(40)体系的XAFS研究

利用XAFS技术研究Fe60 Si40 二元合金体系中Fe原子周围配位环境随球磨时间的变化 .结果表明 ,球磨过程中 ,首先发生晶态α Fe和Si的晶格较大的畸变和颗粒破碎 ,致使Fe和Si原子近邻配位的无序度增大 ,进而Si原子通过活化的界面向Fe晶格扩散 ,形成亚稳的Fe3 Si和Fe5 Si3 替位固溶体 .     

缺陷对二维碳化硅结构的影响

研究了单空位和双空位缺陷对碳化硅结构的影响.缺陷的存在明显地改变了碳化硅结构的带隙,C原子单空位缺陷转变为直接带隙半导体,带隙甚至减少到0.01 e V.通过对体系磁性的计算,我们发现Si原子的单空位缺陷和双空位缺陷均为体系带来了磁性,磁性的产生主要是由于Si原子缺陷的存在使得缺陷周围的C原子在缺陷处产生了未成对电子,从而体系产生了磁性.     

Al-Mg-(Sc)合金退火组织和性能

通过金相组织观察、硬度测量、力学性能测试及剥落腐蚀实验,研究了微量Sc对Al-Mg合金显微组织、再结晶温度、力学性能和抗剥落腐蚀性能的影响.研究结果表明添加微量Sc后,合金的铸态组织显著细化;合金在130 ℃稳定化退火中硬度基本不下降,在230 ℃和330 ℃退火时的硬度下降幅度比未添加Sc的合金在130 ℃退火时的硬度下降幅度小;添加微量Sc后,合金的再结晶起始温度提高到约325 ℃,而且没有明确的再结晶终了温度,而不含Sc合金的再结晶起始温度为150 ℃;添加微量Sc后合金从150 ℃一直到480 ℃仍然含有大量的变形组织;高温退火后含Sc合金强度较高,在480 ℃退火后,含Sc合金比不含Sc合金的强度高近70 MPa;而且含Sc合金的抗腐蚀能力大幅度提高.     

Cr在Fe-Cr合金中扩散过程的原子尺度模拟研究

该文通过计算机模拟方法研究Cr在Fe-Cr合金中的扩散。用2BM(two band model)势函数模型计算了Fe的空位形成能以及Fe-Cr合金中Cr与空位V之间的结合能、空位迁移能。按照固体中杂质扩散的五频率模型,结合纯铁的分子动力学模拟,计算了合金中Cr原子的扩散系数。此外,在不同的温度和空位浓度条件下,对Fe-1%Cr合金直接进行了分子动力学模拟计算,获得了合金中Cr原子的扩散系数,结果与五频率模型计算结果较为一致。     

Heusler合金Sc_2VZ(Z=C,Si,Ge,Sn,Pb)半金属铁磁性的第一性原理研究

采用基于密度泛函理论(DFT)第一性原理的投影缀加波方法 (PAW),结合广义梯度近似(GGA),系统研究了Hg2CuTi型Heusler合金Sc2VZ(Z=C,Si,Ge,Sn,Pb)的电子结构和磁性.研究发现Heusler合金Sc2VZ(Z=Si,Ge,Sn,Pb)在平衡晶格常数下表现出半金属铁磁性,其自旋向上态中的带隙宽度分别为0.345,0.354,0.387和0.173eV.计算得到Sc2VZ(Z=Si,Ge,Sn,Pb)的总自旋磁矩均为整数(3.00μB),符合Slater-Pauling规则.分析能带与态密度发现,半金属带隙的产生主要是由于Sc和V原子d态电子之间强烈的杂化作用所致.同时计算结果也表明,在一定程度的晶格常数变化范围内,Sc2VZ(Z=Si,Ge,Sn,Pb)合金仍能保持其半金属性质.     

静电场时效处理温度对GH4169合金点缺陷的影响

将静电场时效处理应用于GH4169镍基高温合金,以研究静电场对合金内部点缺陷的影响.结果表明:500℃无电场时效处理所提供的能量不足以使一些处在正常点阵位置上的原子跳出能垒而形成新的单空位,但可促进大量处于畸变位置上和邻近空位的原子实现再次的跃迁.强静电场的施加使合金内部不带电原子产生梯度力,加速了原子的振动.在600,700和800℃时效20 h过程中施加8 kV/cm强静电场,其平均正电子湮没寿命提高6%~7%,增大了合金内部平均空位尺寸.     

UO_2核燃料中Xe气泡演化的相场模型与分析

在UO_2核燃料中,由于空位和Xe气体原子形成能较大,导致其在核燃料基体中的热平衡浓度极低,因此通过传统相场方法难以定量地研究UO_2中气泡的演化过程.本文针对这一问题,提出了一个定量的相场模型.根据热力学理论以及KKS模型推导出系统的自由能密度方程.利用该相场模型可以研究极低空位和Xe气体原子浓度下纳米尺度气泡生长演化过程.本文分别研究了空位和Xe气体原子产生速率以及温度和温度梯度对气泡演化的影响.研究发现在高温和高的空位以及Xe气体原子产生速率下气泡生长较快.纳米尺度的气泡在向高温区移动过程中沿温度梯度方向被拉长.同时模拟结果也证实了核燃料中心空洞的形成.基于本模型的模拟结果与经典速率理论以及实验观察一致.     

NiAl晶体中点缺陷的模拟

利用嵌入原子法（ＥＡＭ）势函数,通过分子静态弛豫方法ＮｉＡｌ合金中各种点缺陷的形成能进行了模拟计算。结果表明,从点缺陷的形成能来看,在ＮｉＡｌ晶格中很难形成Ｎｉ反位置缺陷,而Ａｌ原子亚点阵位置总是被占据。当合金富Ｎｉ时,Ｎｉ占据Ａｌ位置形成Ａｌ的反位置缺陷;当合金富Ａｌ时,形成Ｎｉ空位。点缺陷周围原子的位移情况及双空位形成能与空位之间间距的关系的研究表明,随着两个空位之间距离的增大,其交互作用逐渐     

First-principles exploration of the stabilization mechanism of long-period stacking ordered structures in high performance Al alloys

Long-period stacking ordered(LPSO) structures, like 9 R, 12 R, 15 R and 18 R phases etc., play a key role in improving the mechanical properties of Al alloys. In the present study the Gaussian-Like distribution(GLD)model was utilized to investigate the effects of solute atoms(Cu, Fe, Ga, Ge, Li, Mg, Sc, Si, Sn, Sr, Ti, Y, Zn) on these phase stabilizations in Al alloys by first-principles calculations. The interaction energies between solute atoms and these phases were strictly calculated. The results suggested that the solute segregations showed different characteristics in these phase structures, and solute atoms(Ga, Ge, Si, Sn, Sr, Y) tended to segregate to the stacking fault(SF) planes of them, and Sr atom was the easiest to promote the stabilization of 15 R phase compared to other structures. High solute concentrations promoted the stabilizations of these phases, while high temperature inhibited their stabilizations. In the light of the degrees of reducing the intrinsic stacking fault energies(ISFEs), the solute atoms can be ranked by:(a) For 9 R and 12 R phases, Sr Y Sn Sc;(b) For15 R and 18 R phases, Sr Y Sc Sn. Thus, it may be concluded that Sr and Y atoms are hopeful to become the underlying candidates for exploring and exploiting high-performance Al alloys with LPSO structures.     

ScnN(n=2～12)团簇的磁性和热容量研究

基于第一性原理,在密度泛函理论框架下,用广义梯度近似方法计算了团簇ScnN(n=2～12)的总磁矩Mt、与N原子最近邻的Sc原子的局域磁矩MSc、掺杂原子N的局域磁矩MN.从原子相互作用角度出发,应用统计物理理论,计算了团簇ScnN的磁矩和热容量,研究了它们随温度的变化规律.结果表明:ScnN团簇的磁性与团簇的构型、原子相互作用、磁性粒子间的磁相互作用、团簇中的Sc原子数n有关.总磁矩随Sc原子数n呈波动性变化,当n=3,8,9,11,12时,总磁矩为零,团簇的磁性消失;当n=2,4,5,6,7,10时,团簇表现为铁磁性,其中当n=6时,团簇的磁性最强.ScnN团簇的磁矩随温度升高而减小,其变化趋势与块状磁体类似.温度较低时,磁相互作用产生的热容量CM随温度升高而增大,在某温度附近取极大值;原子相互作用产生的热容量CV在温度较低时与温度成正比,和块状磁体的CV与温度的三次方成正比不同;在对团簇的热容量的贡献中,原子相互作用占主要.     

Al-Cu-Mg-Ag-(Sc)合金的显微组织与腐蚀性能

采用铸锭冶金工艺,制备不同钪含量的Al-Cu-Mg-Ag合金.通过金相显微镜、扫描电镜、透射电镜、晶间腐蚀及剥落腐蚀等实验方法,研究钪对Al-5.3Cu-0.8Mg-0.6Ag合金的组织和腐蚀性能影响.结果表明:添加0.3%～0.5% Sc可明显细化铸态合金的晶粒,平均晶粒尺寸从300 μm降低到60 μm,而添加0.1%～0.3% Sc有助于提高挤压态合金抗腐蚀性能.但当添加0.5% Sc时,合金中形成粗大的Al3(Sc, Zr)稀土化合物相,导致合金的抗蚀性能降低.     

zn含量对Mg一0．6Zr合金力学性能及阻尼性能的影响

采用金相分析、拉伸试验、动态机械热分析等方法研究了不同含量zn对Mg一0．6Zr合金力学性能及阻尼性能的影响．结果表明,加入微量zn后,Mg一0．6Zr合金的强度和伸长率都得到提高,且强度随zn含量的增加而增大,而伸长率而随zn含量的增加变化不大;阻尼性能有所降低,且随zn含量的增加而降低,这是由晶粒细化和溶质原子增多所导致的结果．     

Static coarsening of titanium alloys in single field by cellular automaton model considering solute drag and anisotropic mobility of grain boundaries

Static coarsening is an important physical phenomenon that influences microstructural evolution and mechanical properties. How to simulate this process effectively has become an important topic which needs to be dealt with. In this paper, a new cellular automaton (CA) model, which considers the effect of solute drag and anisotropic mobility of grain boundaries, was developed to simulate static grain coarsening of titanium alloys in the beta-phase field. To describe the effect of the drag caused by different solute atoms on coarsening, their diffusion velocities in beta titanium were estimated relative to that of titanium atoms (Ti). A formula was proposed to quantitatively describe the relationship of the diffusion velocity of Ti to that of solute atoms; factors influencing the diffusion velocity such as solute atom radius, mass, and lattice type were considered. The anisotropic mobility of grain boundaries was represented by the parameter c0, which was set to 1 for a fully anisotropic effect. These equations were then implemented into the CA scheme to model the static coarsening of titanium alloys Ti-6Al-4V, Ti17 (Ti-5Al-4Mo-4Cr-2Sn-2Zr, wt%), TG6 (Ti-5.8Al-4.0Sn-4.0Zr-0.7Nb-1.5Ta-0.4Si-0.06C, wt%) and TA15 (Ti-6Al-2Zr-1Mo-1V, wt%) in the beta field. The predicted results, including coarsening kinetics and microstructural evolution, were in good agreement with experimental results. Finally, the effects of time, temperature, and chemical composition on grain coarsening and the limitations of the model were discussed.     

B离子注入n(Si)-GaAs层的特性研究

B~+注入n(Si)-GaAs层,可以在带间引入与损伤相关的深能级,补偿自由电子,使n型导电层变为高阻层。若注B后退火,在一定的退火条件下,在GRAs晶格的恢复过程中,B占据Ga的位置,形成B_(Ga),并与As空位V_(As)络合形成络合物B_(Ga)V_(As)。由于B_(Ga)V_(As)和Si的相互作用,促使Si占据As的位置,形成受主,从而降低了n(Si)-GaAs层中的载流子浓度。我们认为B注入n(Si)-GaAs层光发光测量中观察到的1.33 eV峰与B,Si相关。     

Trace element geochemistry during chemical weathering——As exemplified by the weathered crust of granite, Longnan, Jiangxi

The granite weathering in Longnan, Jiangxi, is represented by mineralogical changes of feldspars → montmorillonite, illite → kaolinite, halloysite f66 bauxite, with Na, Ca, Si, P, V, U and Sr being in a mobile state while Ti, Al, Fe, Sc, Th, Zr and Hf remaining relatively conservative. With the exception of Zr/Hf, Nb/Ta, Th/Sc, Zr/Nd and Sm/Nb, changes are notable in ratios between most of the trace elements. Re-distribution of REE and Y has taken place during the chemical weathering, and the REE patterns of weathered samples in the profile, with original characters of the parent rock still recognizable, has undergone some fractiona-tion. Generally, the extent of chemical weathering is the critical factor determining the mineralogical and chemical characteristics of the profiles and this must be taken into account in any study of tracing the provenance on the basis of mineralogical and trace element characteristics of the sediments.     

Trace element geochemistry during chemical weathering

The granite weathering in Longnan, Jiangxi, is represented by mineralogical changes of feldspars → montmorillonite, illite → kaolinite, halloysite → bauxite, with Na, Ca, Si, P, V, U and Sr being in a mobile state while Ti, Al, Fe, Sc, Th, Zr and Hf remaining relatively conservative. With the exception of Zr/Hf, Nb/Ta, Th/Sc, Zr/Nd and Sm/Nb, changes are notable in ratios between most of the trace elements. Re-distribution of REE and Y has taken place during the chemical weathering, and the REE patterns of weathered samples in the profile, with original characters of the parent rock still recognizable, has undergone some fractionation. Generally, the extent of chemical weathering is the critical factor determining the mineralogical and chemical characteristics of the profiles and this must be taken into account in any study of tracing the provenance on the basis of mineralogical and trace element characteristics of the sediments.     

稀土（Sc, Y, La）掺杂CdS光电性质的第一性原理研究

采用第一性原理赝势平面波方法对CdS掺杂稀土元素(Sc、Y、La)的光电性质进行了计算与分析.计算结果表明:Sc、Y、La掺杂后,CdS的晶格常数增大,晶胞体积也相应增大.Sc、Y、La置换Cd导致费米面进入导带中,禁带宽度有所增大,导电类型变为n型,说明稀土Sc、Y、La是n型掺杂剂.稀土原子Sc、Y、La在费米能级处提供了额外的载流电子,对CdS的电子结构起到了改善作用.稀土原子的引入,增强了稀土原子与相邻S原子的相互作用,且稀土原子与S成键都有很高的共价性.稀土掺杂后CdS的静态介电常数、吸收系数和反射率都明显降低,表明其导电性和光的透过率增强.以上结果说明稀土元素的掺入能有效调制CdS的光电性质.