Investigation of phosphorus surface segregation by X-ray scattering measurements

The surface segregation of phosphorus in silicon at low temperatures is studied by using δ doping structures grown by molecular beam epitaxy. The samples are characterized by X-ray crystal truncation rod (CTR) scattering using synchrotron radiation as the light source. The 1/e decay length of P segregation and segregation barrier energy are obtained by fitting the CTR curves within kinematical approximation of X-ray diffraction theory. The surface segregation of P is strong at a growth temperature of 450 °C, with a 1/e decay length of 14 nm, while for growth temperatures below 350 °C, P segregation is negligible with a 1/e decay length not larger than 4 nm. The segregation barrier energy is determined to be 0.43 eV.     

两种不同尺度的颗粒在水平振动容器内分离规律的模拟

用分子动力学方法模拟二维颗粒系统在水平振动下的分离现象.通过数值模拟发现,在固定的振幅下,存在使得分离效率最佳的振动频率,在固定的振动频率下,也存在一个使得分离效率最佳的振幅.根据模拟结果,给出了最佳振幅对振动频率的经验公式.同时,还指出了存在两种不同的分离机制,当振动的加速度过大时,处于垂直边界附近的大粒子会通过容器的边界直接被抛到最顶部.     

Equilibrium and kinetic surface segregations in Cu–Sn thin films

Equilibrium and kinetic surface segregations in Cu–Sn thin films are simulated based on the modified Darken model for a finite sized system. The simulations are carried out for all compositional ranges and film thicknesses. The segregation energy and the interaction parameter for the simulation are determined respectively by the Miedema model and from the thermodynamic data used for the Cu–Sn phase diagram calculation. The strong negative interaction parameter restrains Sn surface segregation in the Cu–Sn system. The size effect on surface segregation depends on the segregation energy, interaction parameter, initial bulk concentration, temperature and film thickness.     

A theoretical model for combined surface segregation and evaporation

A theoretical model describing the combined effects of surface segregation and evaporation in binary alloys is developed. Using the model, parameter regimes dominated by segregation, evaporation, or competitive segregation and evaporation are described, and general criteria for performing meaningful segregation measurements are discussed. The predictions of the theory are compared with and found to be qualitatively similar to the measurements of Webber and Chadwick for the Ni-Cu system. Studies aimed at rigorously testing the theory are also outlined.     

GaP衬底上分子束外延Si时P偏析的抑制

用Si分子束外延技术在GaP(111)衬底上生长Si时,发现Si外延层表面存在P偏析,根据俄歇电子能谱(AES),反射式高能电子衍射(RHEED)在一系列不同实验条件下的结果,本文对P偏析产生的机制、外延层表面再构与P偏析之间的关系作了分析和讨论,得出偏析主要来自外延Si原子与衬底P元素之间的相互交换。在此基础上提出了一种能有效地抑制P偏析同时又改善外延层质量的新的Si/GaP(111)异质结制备方法。 关键词：     

Yttrium segregation and surface phases of yttria-stabilized zirconia (1 1 1) surface

Surface segregation of yttria-stabilized zirconia (YSZ) was studied via first-principles computations and thermodynamics. For the cubic YSZ (1 1 1) surface, yttrium can segregate only to a subsurface layer, and these segregation phases are terminated at the surface by defective oxygen layers with honeycomb structure. The segregation is independent of the bulk yttrium concentration at high oxygen partial pressures or low temperatures. At very low oxygen partial pressures and high temperatures there is no surface yttrium segregation and the surface is terminated by O–Zr. Our results provide a reasonable explanation for previous experimental work, and also a framework for extending our understanding of cation segregation in oxide surfaces.     

Dissociaton and energy transfer in molecular impact on surfaces: Experimental and theoretical studies of I2/Mg(100) and I2/sapphire

Solute segregation to antiphase boundaries (APBs) in long-range ordered alloys and its effects on antiphase domain coarsening kinetics have been investigated theoretically, and calculations have been carried out to model the structure and properties of APBs in B2-ordered FeAl alloys. Equilibrium segregation was studied by using the continuum diffuse-interface model of Cahn and Hilliard to calculate profiles of order parameter and composition, as well as interfacial free energy. The migration kinetics of APBs with segregation have been investigated theoretically for the low-velocity regime. A differential equation describing concentration deviations from the equiibrium profile is derived, and approximate solutions to the equation are determined to predict segregation profiles for migrating APBs in FeAl alloys. Measurements of domain coarsening kinetics in FeAl alloys are presented for a temperature range in which segregation was predicted theoretically. A marked slowing of domain coarsening kinetics in this range was observed.     

Effect of Thermal Convection on Density Segregation in Binary Granular Gases with Dissipative Lateral Walls

Molecular dynamics simulations are employed to investigate the effect of thermal convection induced only by dissipative lateral walls on density segregation of the strongly driven binary granular gases under low gravity conditions. It is found that the thermal convection due to dissipative lateral walls has significant influence on the segregation intensity of the system. The dominant factor in determining the degree of segregation achieved by the system is found to be the relative convection rate between differing species. Moreover, a qualitative explanation is proposed for the relationship between the thermal convection due to dissipative lateral walls and the observed segregation intensity profiles.     

Carbon segregation to single crystal surfaces of Pt,Pd and Co

Results are reported on the surface segregation behaviour of carbon from dilute solid solutions in Pt, Pd and Co. With Pt(100) no preferential surface segregation was observed; this is similar to previous results for Pt(111). For Pd(lOO), Pd(111) and Co(0001) segregation was observed with evidence for a surface phase transition of the type previously reported for Ni(111). These observations suggest that the strong carbon-carbon interactions within a graphite monolayer are of more importance in producing the transition than a good epitaxial fit to the substrate. A comparison of the kinetics of carbon segregation to Co(0001) with those predicted by a simple diffusion model suggest that surface processes such as nucleation or lateral diffusion may play important roles.     

巴西果效应分离过程的计算颗粒力学模拟研究

采用离散单元模型对巴西果问题进行了模拟研究,采用本数学模型可以准确地预测出垂直机械振动导致的不同大小颗粒的分离现象.分析了影响振动床内颗粒分层的因素,讨论了振动频率、振动幅度等参数对分层的影响,发现振动频率和振动幅度会对分离效果造成较大的影响.当振动频率或振动幅度较小时,颗粒整体分离效果都较差,但分离的稳定性较好,当振动频率或振动幅度较大时,整体分离效果仍然较差,同时分离的稳定性也较差,振动分离过程中存在一个频率和振幅适中的最优操作点. 关键词： 分层 振动 模式形成 离散单元方法     

Solute segregation to grain boundaries and free surfaces in an Fe---Si multicomponent alloy

Solute segregation was measured at both the {310} symmetrical tilt grain boundary and the (310) free surface of a sample of an Fe-6at%Si alloy containing traces of P, S, N and C at 873 K. Large phosphorus enrichment and silicon depletion characterize the grain boundary segregation in spite of a different bulk concentration of nitrogen. The surface segregation in nitrogen-containing samples is controlled by strong cosegregation of Si and N, resulting in the formation of a stable Si_xN_y 2D surface compound, whereas pronounced surface segregation of sulphur dominates in denitridized samples. The differences of grain boundary and surface segregation are discussed as a kind of “anisotropy of interfacial segregation” on the basis of Guttmann's theory with different values of free energies of segregation to grain boundary and free surface. They also suggest that the measurements of surface segregation cannot be unambiguously used for predicting the grain boundary segregation. In some non-brittle multicomponent systems, a better way of predicting segregation behavior at grain boundaries would be the measurement of grain boundary segregation in a related system with solute concentrations that cause embrittlement. The findings can then be applied to the required alloy composition on the basis of Guttmann's theory.     

阻尼对水平滚筒内二元颗粒体系径向分离模式形成的影响

采用离散单元数学模型对一充装量为50%的水平薄滚筒内S形二元颗粒体系的分离模式进行了数值模拟试验,研究了不同碰撞阻尼参数下的分离过程,分析了阻尼对分离过程及分离模式的影响.模拟结果表明阻尼对滚筒内颗粒的分离过程及分离模式影响很大,在S形二元颗粒体系水平薄滚筒内,阻尼可控制渗透和离析的协同作用以及自由表面层的流动形式,最终影响分离模式的形成;当阻尼太大时分离模式只能形成月亮模式,阻尼太小时可形成不明显的花瓣模式,只有当阻尼在适当的范围内,自由表面流动层形成雪崩流型式时,分离模式才会呈现规则的花瓣模式,试验结 关键词： 滚筒 模式形成 径向分离 离散单元法     

振动颗粒混合物中的周期性分聚现象与能量耗散

在垂直振动的激励下, 铜和玻璃珠组成的二元颗粒混合样品存在依次出现分界清晰的三明治, 巴西果, 反巴西果三种分聚结构的周期循环变化现象, 其中出现三明治结构的时段最长(大于90%). 循环周期随振动台频率的增加而增大, 随加速度的增加而减小. 对三种分聚结构的样品能量耗散功率的测量显示, 在相同的振动条件下反巴西果结构的能耗功率最大, 巴西果结构的最小. 利用Hong的凝聚和渗透两机理相互竞争的观点, 并结合能耗功率的测量结果, 可定性解释这个周期性分聚现象.     

Direct characterization of boron segregation at random and twin grain boundaries

Boron distribution at grain boundaries in hot-deformed nickel is directly characterized by the time-of-flight secondary ion mass spectrometry. The segregations of boron are observed at both the random and twin grain boundaries. Two types of segregations at random grain boundaries are observed. The first type of segregation has a high intensity and small width. Its formation is attributed to the incorporating of dislocations into the moving grain boundaries. The second type of segregation arises from the cooling induced segregation at the dislocations associated with the grain boundaries. The segregation at twin boundary is similar to the second type of segregation at random grain boundaries.     

Segregation of dissolved Li to the surface of Si: A new activation process

Photoemission measurements have been performed on Li covered Si samples. The Li layer is formed: (i) by adsorption, (ii) by segregation of dissolved Li to the Si surface.These two methods of activation give comparable results: the photoemissive quantum yield is about 10 per cent at 5 eV and the threshold is 2.5 eV for p type Si. Moreover, the surface layer obtained by segregation seems highly pure and uniform. The segregation kinetics are analyzed using a simple theoretic model.     

Site segregation in size-mismatched nanoalloys: Application to Cu-Ag

In order to determine the energetic driving forces for surface segregation in bimetallic clusters, we use a combined approach coupling numerical simulations within an N-body interatomic potential and a lattice-gas model. This approach, which has been used successfully to study both the superficial segregation in semi-infinite alloys and the intergranular segregation, allows us to determine the relative contributions of the three elementary driving forces for the different sites of the cluster surface (vertices, edges and facets) in both dilute limits for the Cu-Ag system. We show that the segregation hierarchy based on broken-bond arguments (preferential segregation to the vertex sites, less to edge sites, and least to facet sites) is not at all universal. In particular, unusual hierarchies are predicted when the sizes of the constituents are strongly different. Furthermore, we compare the segregation driving forces for cubo-octahedral and icosahedral clusters. They are similar for the vertex sites and edge sites, whereas they differ significantly for the sites of the triangular facets. The segregation of the species with the largest atomic radius (Ag) is indeed largely enhanced in the icosahedral structure due to dilations of the orthoradial distances.     

Thermodynamics and structural aspects of grain boundary segregation

Physical and chemical properties of solid materials are strongly. influenced by the chemical composition of internal interfaces, One of the crucial parameters affecting interfacial chemistry is the atomic structure of the interface. Due to its importance. a considerable amount of work was done to elucidate the relationship between structure and chemical composition of interfaces. This article reviews the present understanding of an important and fundamental part of this relationship, namely, the structural aspects of grain boundary segregation. After a brief outline of grain boundary structure and geometry. thermodynamic approaches to describe grain boundary segregation are summarized and their application to materials is discussed. covering particular sites at a single grain boundary as well as the role of interfaces in polycrystals. Both the experimental evidence of grain boundary segregation anisotropy and the theoretical results of computer simulations of grain boundary segregation are summarized. Useful methods of predicting grain boundary segregation are presented. Finally, segregation behavior of solutes at grain boundaries is compared with that at free surfaces, and examples of chemical composition of intexphase boundaries are given.     

Dual mode segregation of Pd to the surface of polycrystalline Fe99Pd1

On a polycrystalline Fe₉₉Pd₁ sample, unusually fast and abundant segregation is observed up to 55 at% Pd. The dependence on temperature and on the bulk concentration are also contradictory to normal segregation behaviour. Once the sample is heated to at least 750–800°C, normal, slower segregation behaviour is observed up to a maximum of ca. 35 at% Pd. The unusual segregation behaviour can be explained by segregation from a two-phase bulk leading to an ordered Fe₅₀Pd₅₀ surface phase.