Role of Co in formation of Ni-Ti clusters in maraging stainless steel

The effect of Co addition on the formation of Ni-Ti clusters in maraging stainless steel was studied by three dimensional atom probe (3DAP) and first-principles calculation. The cluster analysis based on the maximum separation approach showed an increase in size but a decrease in density of Ni-Ti clusters with increasing the Co content. The first-principles calculation indicated weaker Co-Ni (Co-Ti) interactions than Co-Ti (Fe-Ti) interactions, which should be the essential reason for the change of distribution characteristics of Ni-Ti clusters in bcc Fe caused by Co addition.     

金属配合物与核酸作用机理的理论计算

通过计算机模拟金属配合物与核酸作用机理,对其理论模型能量计算和结构优化。在不同的化学环境条件下得到不同的实验模拟结果,对真实的化学反应过程有重要的指导意义和参考意义。通过Gaussian03,Gauss View等软件的结合应用,分别应用于优化计算和理论建模,熟悉了对化学软件操作应用。     

Zinc doped Fe2O3 for boosting Electrocatalytic Nitrogen Fixation to ammonia under mild conditions

Artificial nitrogen fixation is emerging as a promising approach for synthesis of ammonia at mild conditions. Inspired by biological nitrogen fixation based on bacteria containing iron, zinc doped Fe₂O₃ nanoparticles are proposed as an efficient and earth abundant electrocatalyst for converting N₂ to NH₃. In neutral media, it achieves a maximum Faradaic efficiency (FE) of 10.4% and a large NH₃ yield rate of 15.1 μg h^?1 mg^?1_cat. at ?0.5 V vs. reversible hydrogen electrode. This catalyst also exhibits excellent selectivity and stability. Theoretical calculations suggest the reaction follows the associative enzymatic mechanism and it has a barrier of as low as 0.68 eV.     

A first-principles investigation on mechanical and metallic properties of titanium carbides under pressure

The titanium carbides are potential candidates to achieve both high hardness and refractory property. We carried out a structural search for titanium carbides at three pressures of 0 GPa, 30 GPa and 50 GPa. A phase diagram of the Ti-C system at 0 K was obtained by elucidating formation enthalpies as a function of compositions, and their mechanical and metallic properties of titanium carbides were investigated systematically. We also discussed the relation of titanium concentration to the both mechanical and metallic properties of titanium carbides. It has been found that the average valence electron density and tractility improved at higher concentrations of titanium, while the degree of covalent bonding directionality decreased. To this effect, the hardness of titanium carbide decreases as the content of titanium increases. Our results indicated that the titanium content significantly affected the metallic properties of the Ti-C system.     

恢复邢台百泉泉水流量可行性研究

通过百泉泉区天然状态与超采状态下的水环境对比分析,并对岩溶水补给量和开采量进行计算,阐述恢复邢台百泉泉水流量的可行性,随着“引朱济邢”和“南水北调”供水工程的实施,邢台百泉水生态环境的恢复将变为现实。     

傅立叶级数模拟计算与仿真的实现

根据积分的近似计算模型，结合计算机语言建模与程序编写的方法，用计算机程序模拟计算周期信号的傅立叶级数，并应用Matlab实现仿真。这种模拟计算与仿真使得复杂的数学计算问题可视化、简单化。     

离心泵并联运行工况点的数值求解

建立了求解多台不同型号离心泵并联运行工况点的数学模型,给出了用数值计算中的“二分法”求解该模型的方法,并附有用Exce l计算的实例。     

CODcr分析方法探讨

本文主要阐述在CODcr分析过程中,通过大量的试验研究,确定氧化物质K2Cr2O7的最佳浓度,以及催化剂硫酸银的最佳用量。     

地统计克立格插值法在工程土方计算中的应用

土方计算是工程中经常碰到的问题。尝试利用地统计学的克立格插值法来计算土方，将其应用于余姚市泗门镇土地整理工程中进行实测试验。介绍了其基本的原理和公式，并与利用数字高程模型计算得到的土方工程量进行了比较，发现地统计插值法可较精确地确定设计标高和土方量，证明该方法的可行性和优越性。