合金元素对钢中NbC异质形核影响的第一性原理研究

为了探索不同合金元素对Nb C异质形核的影响,本文利用第一性原理研究了合金元素X(X=Cr,Mn,Mo,W,Zr,V,Ti,Cu和Ni)对ferrite(100)/Nb C(100)界面性质的影响,并且分析了上述合金元素掺杂前后界面的黏附功、界面能和电子结构.研究结果表明,Cr,V和Ti掺杂的界面具有负的偏聚能,说明它们容易偏聚到ferrite/Nb C界面,但Mn,W,Mo,Zr,Cu和Ni却难以偏聚到此界面.当Mn,Zr,Cu和Ni取代界面处的Fe原子后,界面的黏附强度降低,即这些合金减弱铁素体在Nb C上的形核能力.然而Cr,W,Mo,V和Ti引入界面后,其黏附功比掺杂前的界面要大,且界面能均降低,即提高了界面的稳定性.因此,W,Mo,V和Ti,尤其是Cr,能够有效地促进铁素体形核和细化晶粒.电子结构分析表明,Zr和Cu引入界面后,界面处的Zr,Cu原子和C原子的相互作用变弱;然而Cr和W引入界面后,Cr,W和C原子之间形成了很强的非极性共价键,提高了ferrite/Nb C界面的结合强度.     

第一性原理研究合金元素对逆变奥氏体在Cu沉淀上异质形核的影响

超高强度马氏体钢的力学性能强烈依赖于逆变奥氏体的形状、尺寸及含量.通常,提高逆变奥氏体含量,有助于改善超高强度钢的塑韧性.对含Cu马氏体淬火钢时效处理时, Cu粒子会在马氏体组织边界沉淀,并作为质点促进逆变奥氏体形核.为了探索不同合金元素对逆变奥氏体在Cu沉淀上异质形核的影响,本文利用第一性原理方法研究了合金元素X (X=Cr, Al, Mo, W, Ni, Co, Mn)对Cu/γ-Fe界面性质的影响,并分析了合金原子替换界面处Cu和Fe原子前后界面的黏附功、界面能和电子结构.研究结果表明,合金元素Cr,Mo, W, Mn替换Cu/γ-Fe界面处Cu原子时, Cu/γ-Fe界面处产生强烈的X—Fe共价键,黏附功增大且界面能减小,显著提高界面稳定性,促进γ-Fe在Cu沉淀上异质形核.而替换界面处Fe原子时,界面稳定性变化很小,掺杂原子与相邻的其他原子成键较弱.     

均质形核结冰随机性及形核率的研究

从Stanley和Teixeira提出的水的微观结构连续模型出发推导了过冷水均质形核结冰概率与过冷水体积、时间和温度的关系,计算了过冷水均质形核率.计算避免了经典形核理论和密度函数法中对指前因子的求解,计算结果与实验结果符合较好. 关键词： 过冷水结冰 均质形核 形核率     

粗糙壁面间界面换热的分子动力学模拟

采用非平衡态分子动力学方法研究了纳米尺度下固体壁面润湿性和粗糙元对固液界面换热的影响。固液界面由铂固壁与液体氩接触形成,并在固壁上分布着不同形状的粗糙元,包括三角形、矩形、正弦和随机形状,通过虚拟原子法将两侧固壁恒定于不同温度,通过USHER法使液体密度恒为定值。模拟结果表明：（1）润湿性越小、粗糙元面积比率越大,界面...     

固体粗糙界面与超声的非线性相互作用研究

本文提出了一种随机弹性接触界面与超声的非线性相互作用理论. 首先建立了描述随机弹性接触界面的模型, 然后分别研究了界面间应力-应变关系在线性简化模型、指数模型、高斯模型下与超声的非线性相互作用. 数值仿真和实验研究结果均表明高斯模型更适合描述固体接触界面. 本文在介观结构上解释了固体界面与超声的相互作用, 对工业超声无损检测裂缝、缺陷及损伤有指导意义. 关键词： 超声无损检测 固体粗糙界面 非线性效应     

具有分形结构的SiC/SiO2界面的粗糙散射

用结构函数的方法建立了SiC粗糙表面的分形模型,用rms粗糙度Δ,分形维数D,以及相关长度L三个参量来刻画表面高度的自协方差函数,并提出了参数的计算方法.在此分形模型的基础上,能计算出SiC/SiO₂界面对沟道电子的粗糙散射.     

金刚石/硅(001)异质界面的分子动力学模拟研究

采用分子动力学方法模拟研究了未重构的金刚石/硅(001)面相接触时界面层原子的弛豫过程及所形成的异质界面的结构特征.硅碳二元系统中原子间的相互作用采用Tersoff多体经验势描述.弛豫前沿[110]与[110]方向界面碳硅原子数之比均为3∶2.界面碳硅原子总数之比为9∶4.弛豫后金刚石与硅界面处晶格匹配方式改变为[110]方向基本上以3∶2关系对准,而[110]方向大致以1∶1关系对准.相应地,界面碳硅原子总数之比接近3∶2.界面下方部分第二层硅原子在弛豫过程中向上迁移至界面是引起这种变化的原因,同时该层其他原子及其底下一到两个原子层厚度的区域在[001]方向上出现一定程度的无序化转变倾向.金刚石/硅异质界面处的硅碳原子发生强烈键合,形成平均键长为0.189nm的硅碳键.研究证实,晶格匹配主要呈现界面及其附近硅原子迎合界面碳原子排列的特点. 关键词： 金刚石 硅 异质界面 分子动力学     

粗糙界面对Bi2Te3/PbTe超晶格热电优值影响的理论分析

以Bi2Te3/PbTe超晶格薄膜为例,分析电子在Bi2Te3量子阱中的输运过程,综合了薄膜的经典散射效应和理想量子效应,并以此混合效应为基础,在PbTe障碍层厚度一定时,模拟计算了两种混合效应中量子效应占不同比例时,Bi2Te3/PbTe超晶格热电优值的变化.在镜面反射占混合效应的0 3时,得到的热电优值与当前报道的量子阱超晶格的实验值接近.     

改进的核密度模型与强子-核Drell-Yan过程中的核效应

提出了改进的核密度模型，用唯象的方法找到了束缚核子内价夸克和海夸克的核效应的参数公式，其中利用了核密度与原子核的平均结合能之间的联系. 利用该模型所得到的束缚核子内部分子分布函数，对强子与核的Drell-Yan过程的核效应给出了满意的解释, 深化了对原子核内夸克分布受核效应影响的认识. 关键词： 核密度模型 核效应 强子-核Drell-Yan过程     

改进的核密度模型与轻子-核DIS过程中的核效应

提出了改进的核密度模型, 用唯象的方法找到了束缚核子内价夸克和海夸克的 核效应的参数公式, 其中利用了我们已经建立的核密度与原子核的平均结合能 之间的联系. 利用该模型所得到的束缚核子内部分子分布函数, 对轻子与核 的DIS(深度非弹性散射)过程的核效应给出了满意的解释, 深化了对原子核内夸克分布受核效应影响的认识.     

亲水性微观粗糙表面润湿状态转变性能研究

以亲水性微观粗糙表面上不同几何形貌及分布的微柱阵列为对象, 讨论了液滴在亲水性粗糙表面上的润湿过程以及润湿状态的转变阶段. 从能量角度分别考察了微观粗糙结构几何形貌及分布、微柱几何参数、固体表面亲水性、接触角滞后作用等因素对液滴润湿状态转变的影响规律. 研究发现: 在亲水粗糙表面, 正方形微柱呈正六边形阵列分布时, 液滴更容易形成稳定的Cassie状态, 或者液滴仅发生Cassie状态向中间浸润状态的转变; 与此同时, 减小微柱间距、增大方柱宽度或圆柱直径、增大微柱高度、增强固体表面的亲水性将有利于液滴处于稳定的Cassie状态, 或阻止润湿状态向伪-Wenzel或Wenzel状态转变; 然而, 当液滴处于Cassie状态时, 较小的固-液界面面积分数或减弱固体表面亲水性能均有利于增大液滴的表观接触角, 因此在亲水表面设计粗糙结构时应综合考虑润湿状态稳定性和较大表观接触角两方面因素; 此外, 接触角滞后作用对于液滴状态的稳定性以及疏水性能的实现具有相反作用的影响. 研究结果为液滴在亲水表面获得稳定Cassie状态的粗糙结构设计方法提供了理论依据. 关键词： 亲水表面 微观粗糙结构 表面自由能 润湿状态转变     

ZnO nanoparticles favours heterogeneous nucleation in PET–ZnO nanocomposites

The structural and chemical properties with non-isothermal crystallization kinetics of PET–ZnO nanocomposites have been reported in this article. ZnO nanoparticles have been synthesized via chemical route with average diameter 19 nm which made confirm by transmission electron microscopy and X-ray diffractometer (XRD) techniques. PET–ZnO nanocomposites have been prepared by solution casting method. The structural and chemical changes occurred in poly (ethylene terephthalate) after inclusion of ZnO nanoparticles have been studied with the help of XRD and Fourier transform infrared spectroscopy, respectively. It was observed from differential scanning calorimeter that ZnO nanoparticles work as nucleating agent for heterogeneous nucleation in PET matrix under non-isothermal crystallization process. The combined Avrami and Ozawa models have been proved adequate to explain non-isothermal crystallization kinetics of PET–ZnO nanocomposites, and also, ZnO nanoparticles have been caused to reduce crystallization activation energy in pristine PET as per the applied Kissinger model.     

Density functional theory of vapor to liquid heterogeneous nucleation: Lennard–Jones fluid on solid substrate

Density functional theory has been applied to investigate the vapor to liquid heterogeneous nucleation on a flat solid surface, by invoking a model free energy density functional along with an exponential density model. The effects of supersaturation of the vapor and the strength of the solid-fluid interaction on the nucleation barrier have been investigated for Lennard–Jones fluid with 12–6 fluid–fluid and 9–3 solid–fluid interaction model. The spinodal decomposition of vapor has been observed at higher supersaturation or at higher strength of the solid–fluid interaction. The shape, density profile and the free energy of formation of droplets of any arbitrary size have been obtained in this work.     

An angular cutoff composite model for investigation on electromagnetic scattering from two-dimensional rough sea surfaces

Based on the local configuration angle division to select the corresponding method for electromagnetic scattering calculation from rough sea surface,this paper presents an angular cutoff composite model:when the local scattered angle is in the specular region that is given by an approximately 20 degrees cone around the specular direction,the Kirchhoff approximation is applied to evaluate the specular reflection,which dominates the total scattering in this region;the small perturbation method is employed to handle the diffuse reflection which is predominant as the local scattered angle is situated out of the specular region.Numerical results are compared with those of experimental and theoretical models in several configurations as a function of incident angle,wind speed,wind direction.The comparison of numerical results of other experimental and theoretical models in several configurations shows that the new composite model is robust to give accurate numerical evaluations for the sea surface scattering.     

Second-phase nucleation on an edge dislocation

A model for nucleation of second phase at or around a dislocation in a crystalline solid is considered. The model employs the Ginzburg–Landau theory of phase transitions comprising the sextic term in the order parameter (η⁶) in the Landau free energy. The ground state solution of the linearised time-independent Ginzburg–Landau equation is derived, through which the spatial variation of the order parameter is delineated. Moreover, a generic phase diagram indicating tricritical behaviour near and away from the dislocation is depicted. The relation between classical nucleation theory and the Ginzburg–Landau approach is discussed, for which the critical formation energy of the nucleus is related to the maximum of the Landau potential energy. A numerical example illustrating the application of the model to the case of nucleation of hydrides in zirconium alloys is provided.     

Generalized surface thermodynamics with application to nucleation

Gibbs formulated a complete and general thermodynamics for surfaces in multicomponent fluid systems. When considering solid–fluid surfaces, he restricted attention to single-component solids in contact with fluids that could contain multiple components. Attempts that have been offered to generalize Gibbs’ results for surfaces between multicomponent solids and fluid are problematic owing to the difficulty that the surface chemical potentials for components that also reside on substitutional lattice sites in the solids are not well defined. Therefore any expressions involving these surface chemical potentials, such as the conventional definition of the surface energy, will also not be well defined. In order to formulate a general thermodynamics of equilibrium that takes into account capillary effects in systems containing surfaces between a multicomponent solids and fluids, it is shown that the concept of thermodynamic availability (exergy) can be employed that, when applied to surfaces, depends on the extensive but not the intensive variables (such as the chemical potentials) of the surfaces. Using this approach, Gibbs–Thomson–Freundlich effects for finite-size solids, an adsorption equation for solid–fluid surfaces and the thermodynamics of nucleation during solidification can be treated in a straightforward manner without referring to the ill-defined surface chemical potentials. A derivation is given that appears to be the first one that properly generalizes Gibbs’ analysis for the reversible work to form a critical nucleus to the case of solidification.     

噪声对均质形核过程影响的晶体相场法研究

采用晶体相场模型,模拟了有色噪声诱发的均质形核过程. 结果表明,噪声强度在一定范围内对系统平衡热力学参量、形核势垒、临界晶核尺寸影响甚微; 而对形核孕育时间影响较大,形核孕育时间随噪声强度的增大呈指数减小趋势. 进一步分析表明,噪声对形核孕育时间的影响主要是由于噪声的引入改变了原子动力学系数.     

Metastability and nucleation for the Blume-Capel model. Different mechanisms of transition

We study metastability and nucleation for the Blume-Capel model: a ferromagnetic nearest neighbor two-dimensional lattice system with spin variables taking values in {–1,0, +1}. We consider large but finite volume, small fixed magnetic fieldh, and chemical potential in the limit of zero temperature; we analyze the first excursion from the metastable –1 configuration to the stable +1 configuration. We compute the asymptotic behavior of the transition time and describe the typical tube of trajectories during the transition. We show that, unexpectedly, the mechanism of transition changes abruptly when the lineh=2 is crossed.     

Dimple‐assisted dewetting: heterogeneous nucleation in undercooled wetting films

Undercooled wetting films near a first‐order wetting transition exhibit an unusually long lifetime: the thermal nucleation barrier for formation of a critical hole in a film of thickness F diverges according to Γ ∼ exp (ℰ_c/k_BT) where the excess free energy ℰ_c ∼ F^ζ with ζ ≥ 2. Localized perturbations of the liquid‐vapor interface (‘dimples’) are shown to be a useful tool in reducing Γ in a controlled way: they act as heterogeneous nucleation centers for thermal critical nuclei. For ⁴He wetting films on weak‐binding alkali substrates (Cs, Rb) dimples can be generated either by vortices in a superfluid film or by surface electrons. The theory of the heterogeneous nucleation process initiated by the presence of surface dimples (‘dimple‐assisted dewetting’) is developed, accompanied by quantitative predictions for experiment.