Investigation of radiation-induced mixed interstitial configurations in a dilute nickel 1 at.% silicon alloy

Abstract

X-ray energy spectra induced by 1 MeV protons and the energy spectra of the backscattered protons have been examined in the <100> and <110> directions of Ni crystals containing 1 at.% Si. The channeling method was used to investigate interactions between the radiation-induced defects and the silicon atoms. From the measured minimum yields and from the shape of the angular scans the fraction of silicon atoms is determined, which are displaced into the <100> and <110> channels due to proton or helium irradiations and subsequent annealing treatments. In undamaged crystals about 98 % of the silicon atoms are on normal lattice sites. After irradiation a dose dependent fraction of the silicon atoms is displaced 0.05 nm away from the substitutional position indicating the formation of a mixed dumbbell consisting of one selfinterstitial atom and one silicon atom. However, the experimental data can also be interpreted by the assumption of a NiSi₂ complex, in which the silicon atoms are displaced 0.08 nm from the lattice site. Subsequent annealing from 50 K to 160 K does not change the configuration and the concentration of the silicon complexes. At room temperature the silicon atoms in the complex are positioned 0.04 nm from the lattice position. The silicon complexes were totally am ihilated at 400 K.     

Spatial competition facility location models: Definition,formulation and solution approach

Models are presented for locating a firm's production facilities and determining production levels at these facilities so as to maximize the firm's profit. These models take into account the changes in price at each of the spatially separated markets that would result from the increase in supply provided by the new facilities and also from the response of competing firms. Two different models of spatial competition are presented to represent the competitive market situation in which the firm's production facilities are being located. These models are formulated as variational inequalities; recent sensitivity analysis results for variational inequalities are used to develop derivatives of the prices at each of the spatially separated markets with respect to the production levels at each of the new facilities. These derivatives are used to develop a linear approximation of the implicit function relating prices to productions. A heuristic solution procedure making use of this approximation is proposed.     

Location of saddle points and minimum energy paths by a constrained simplex optimization procedure

Two methods are proposed, one for the location of saddle points and one for the calculation of steepest-descent paths on multidimensional surfaces. Both methods are based on a constrained simplex optimization technique that avoids the evaluation of gradients or second derivative matrices. Three chemical reactions of increasing structural complexity are studied within the PRDDO SCF approximation. Predicted properties of reaction hypersurfaces are in good overall agreement with those determined by gradient minimization and gradient following algorithms in connection with various ab initio SCF methods. Computational efforts required by the new procedures are discussed.     

单链四苯酚基卟啉在CTAB胶束微环境中的去质子化现象

叶绿素分子的光能转化功能的实现与其聚集状态、所处微环境性质及条件密切相关[1,2]．如何设计控制叶琳类分子在膜介质中的增溶位置，对于研究叶琳在膜体系中的跨膜电子传递、光能转化过程具有重要意义．本文研究了长链双亲卟啉──单链四苯酚基叶琳THPPH2在CTAB胶束中的去质子化，该过程能控制叶琳环在胶束中的增溶位置，使其由内核转移到胶束表面．1实验部分1·1仪器和测试条件岛津UV－240型紫外可见光谱仪（带有恒温夹套），狭缝宽2nm，石英池厚1cm，所用试剂皆为分析纯．UV光谱测试均在恒温条件下进行．1．2溶液的配制含一个十六…     

取代1-氯蒽醌中分子内卤键的电子密度拓扑分析

运用量子化学密度泛函B3LYP方法,在6-311＋＋G（d,p）基组水平上对邻位和间位取代1-氯葸醌的分子内卤键进行了研究．用电子定域函数和“分子中的原子,,理论对分子内卤键的性质进行了电子密度拓扑分析．通过对计算得到的密度矩阵进行σ-π兀分离,得到了π-键的键径和分子图,并讨论了。电荷密度和兀电荷密度对卤键的影响．结果表明,键鞍点和环鞍点处的电子密度拓扑性质均可作为衡量分子内卤键强度的量度．键鞍点和环鞍点处的电荷密度P越大,键鞍点与环鞍点的距离越大,卤键强度越大．除σ电荷密度外,π电荷密度对分子内卤键的性质也有明显影响．     

Structural and Magnetic Properties of FexTiSe2 Intercalation Compounds

Abstract

Magnetic and neutron studies are done about iron-intercalated titanium diselenide, Fe^xTiSe² with 0<x≤0.5. A neutron diffraction measurement shows that Fe-atoms are located between neighboring selenium layers. Magnetic measurements show that FexTiSe² are spin glasses for 0. 15≤^x≤0.22 and antiferromagnets for 0.25≤^x≤0.5. T-x magnetic phase diagram is determined. This diagram is slightly different from that determined by Huntley et al. The difference may be caused by a formation of Fe-clusters in their samples. The x-dependence of the parameters of paramagnetic susceptibilities is determined.     

A tabu search procedure for multicommodity location/allocation with balancing requirements

We propose a tabu search heuristic for the location/allocation problem with balancing requirements. This problem typically arises in the context of the medium term management of a fleet of containers of multiple types, where container depots have to be selected, the assignment of customers to depots has to be established for each type of container, and the interdepot container traffic has to be planned to account for differences in supplies and demands in various zones of the geographical territory served by a container shipping company. It is modeled as a mixed integer program, which combines zero-one location variables and a multicommodity network flow structure. Extensive computational results on a set of benchmark problems and comparisons with an efficient dual ascent procedure are reported. These show that tabu search is a competitive approach for this class of problems.