Effect of Mn doping on mechanical properties and electronic structure of WCoB ternary boride by first-principles calculations

The first-principles calculations are performed to investigate the structural, mechanical property, hardness, and electronic structure of WCoB with 0, 8.33, 16.67, 25, and 33.33 at.% Mn doping content and W_2 CoB_2 with 0, 10, and 20 at.%Mn doping content. The cohesive energy and formation energy indicate that all the structures can retain good structural stability. According to the calculated elastic constants, Mn is responsible for the increase of ductility and Poisson's ratio and the decrease of Young's modulus, shear modulus, and bulk modulus. By using the population analysis and mechanical properties, the hardness is characterized through using the five hardness models and is found to decrease with the Mn doping content increasing. The calculated electronic structure indicates that the formation of a B–Mn covalent bond and a W–Mn metallic bond contribute to the decreasing of the mechanical properties.     

粉末注射成形填充过程的数值模拟

本文将粉末注射成形喂料在薄壁模腔中的流动视为二维流动，以流变学的基本方程为基础，建立了从动量方程、连续方程和热传递方程得到的描述PIM喂料充模二维流动的数学模型。在无滑移边界的条件下，推导了喂料熔体流导率的计算公式和压力场的控制方程，得到的压力场控制方程是一非线性椭圆偏微分方程．从而可用Galerkin方法进行数值求解，使模型的数值求解成为可能，为进一步对粉末注射成形进行计算机模拟和数值分析奠定了数学基础。     

电化学方法研究贮氢电极合金的P—C—T曲线

根据电化学和热力学的基础理论,考虑了氢气的逸度、碱液中水的活度以及碱液中水蒸汽的分压等影响因素,精确计算了金属氢化物电极反应的能斯特方程。结合三电极测试体系,建立了一套贮氢电极合金的P-C-T曲线电化学测定方法,并给出实验操作及相关参数确定的细节。该方法适用于涉及到大量实验工作的贮氢电极合金的成分优化及工艺研究。