某铅锌矿的三维地质模型及储量估算

针对矿山现有的地质信息数据等，建立了以利用Surpac软件的三维地表模型、矿体模型及地质数据库，对矿山资源储量进行计算。基于地质统计学的理论，建立某铅锌矿地表模型、钻孔数据库、矿体模型、块体模型，对矿体内样品进行组合分析统计，采用幂次距离反比法对块体品位进行估值，最后根据国内对地质矿产资源的分类方法，按照不同边界品位、工业品位等分类依据，得出资源储量核实报告，为铅锌矿的后续生产，提供了可靠保证。结果表明：通过构建该矿地质数据库，建立的三维模型，可对地质工程、采矿工程、储量估算、矿石品位动态管理等提供技术支持。     

First-principles density functional calculations of physical properties of orthorhombic Au2Al crystal

The study attempts to perform a systematical investigation of the thermodynamic, mechanical and electronic properties of orthorhombic Au₂Al crystal by using first-principles calculations incorporated with a quasi-harmonic Debye model. In addition, their temperature, hydrostatic pressure and direction dependences are also addressed. The investigation begins with evaluation of the equilibrated lattice constants and elastic constants of Au₂Al single crystal. Next, the mechanical features of the single crystal, such as ductile-brittle characteristic and elastic anisotropy, are assessed based on the Cauchy pressures, shear anisotropy factors and directional Young's modulus. Alternatively, the pressure-dependence of polycrystalline mechanical properties of Au₂Al, including bulk, shear and Young's moduli, and ductility, brittleness and microhardness characteristics are also estimated. Furthermore, the study also characterizes the temperature-dependence of thermodynamic properties of Au₂Al single crystal, namely, Debye temperature and heat capacity. At last, electronic characteristic analysis is carried out to predict the electronic band structures and density of states profiles of the crystal.The calculation results indicate that Au₂Al crystal is an elastically anisotropic material at zero pressure and a highly ductile material with low stiffness. In addition, the Young's moduli of the crystal would be markedly enhanced with the increase of the hydrostatic pressure. It is also found that the heat capacity of Au₂Al at low temperature strictly sticks to the Debye T³ law.     

Ultrastrong Medium‐Entropy Single‐Phase Alloys Designed via Severe Lattice Distortion

Severe lattice distortion is a core effect in the design of multiprincipal element alloys with the aim to enhance yield strength, a key indicator in structural engineering. Yet, the yield strength values of medium‐ and high‐entropy alloys investigated so far do not substantially exceed those of conventional alloys owing to the insufficient utilization of lattice distortion. Here it is shown that a simple VCoNi equiatomic medium‐entropy alloy exhibits a near 1 GPa yield strength and good ductility, outperforming conventional solid‐solution alloys. It is demonstrated that a wide fluctuation of the atomic bond distances in such alloys, i.e., severe lattice distortion, improves both yield stress and its sensitivity to grain size. In addition, the dislocation‐mediated plasticity effectively enhances the strength–ductility relationship by generating nanosized dislocation substructures due to massive pinning. The results demonstrate that severe lattice distortion is a key property for identifying extra‐strong materials for structural engineering applications.     

牵引逆变器IGBT风冷散热试验及仿真平台搭建

IGBT散热性能是影响高速动车组在行驶过程中安全性、可靠性及动力性的重要因素。本文以某出口铰接车牵引变流器箱为试验研究载体,研制了专用风冷散热试验台;同时运用仿真软件Flotherm进行了仿真计算,通过实物试验与仿真计算的对比研究,验证了仿真计算的可行性。     

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。     

Ab initio calculations of the NO2 fission for CL-20 conformers

NO₂ fission is regarded to be the most important initial decomposition process of 2,4,6,8,10,12-hexanitro-2,4,6,8,10,12-hexaazaisowurtzitane (CL-20). In this study, four CL-20 conformers based on the ε-CL-20 were obtained after the optimization at m062x/cc-pvtz level, and the bond length, bond order and bond dissociation energy of the N-N bonds were examined to investigate the stability of these bonds. In addition, the rate constants and activation energy of the NO₂ fission were evaluated using the microcanonical variational transition state theory (μVT). The calculation results have shown that N-N bonds in the case of pseudo-equatorial and axial of nitro groups are the most stable and the least stable, respectively, by evaluating the bond length, bond order and minimum energy path (MEP). The NO₂ fission rate constants are affected by not only the stability of N-N bonds but also the repulsion forces from the other nitro groups, and the fission process for pseudo-equatorial positioning of nitro groups is easier to be accelerated due to the increase of the repulsion forces. The decomposition of CL-20 conformer may mainly originate from the fission of the pseudo-equatorial positioning of nitro groups, especially for CL-20 III conformer because of the significant low activation energy.     

热力学分析MnS夹杂物析出与控制

 为了深入研究与控制重轨钢中大尺寸MnS夹杂物,针对目前热力学计算MnS析出行为问题,提出在应用时需要根据实际条件做相应的选择进行计算。在比较了目前几个常用的热力学数据后,基于U75V钢中MnS夹杂物形成过程,建立了适合计算MnS夹杂物析出的分段计算方法。研究表明,采用FactSage 6.4商业软件计算MnS析出温度为1 631 K,与平衡热力学参数计算的结果1 694 K相差63 K。该方法可准确预测MnS的析出行为,降低了热力学分析MnS析出的难度。在1 473、1 573 和1 673 K 3个温度下固溶硫质量分数分别为0.000 67%、0.001 67%和0.010 8%。在铸坯轧制之前的开坯和保温温度为1 563 K时,需要将钢中硫质量分数降低到0.001 67%以下,才能有效控制大尺寸的MnS夹杂物。     

某铁矿隔水护顶矿柱厚度计算及安全影响预测

科学合理地确定矿山隔水护顶矿柱安全厚度是矿山安全生产的前提条件，为保障某铁矿地表民房、道路等建（构）筑物安全，防止矿山开采过程中产生的导水裂隙带贯通第四系含水层，采用荷载传递交汇线法、K.B.鲁别涅依他估算法和冒落带、导水裂隙带高度估算法3种理论分析方法对隔水护顶矿柱厚度进行计算，并利用数值模拟手段对留设隔水护顶矿柱后的开采过程安全影响进行了分析，对理论计算结果进行了验证。3种理论计算方法得出的隔水护顶矿柱厚度分别为14.3～17.3 m、17.5～31.4 m和41.8～57.4 m，推荐隔水护顶矿柱留设厚度为60 m。通过数值模拟分析得出，在留设60 m厚的隔水护顶矿柱的基础上，开采区域和隔水护顶矿柱位置产生的最大拉应力约0.47 MPa，矿山开采不会对隔水护顶矿柱造成破坏；地表产生的最大水平位移约5.8 cm，最大垂直位移约26.5 cm，最大倾斜为1.70 mm/m，最大曲率为0.20 mm/m2，最大水平变形值为0.70 mm/m，满足相关规范要求，预测矿山开采不会造成地表建（构）筑物破坏。     

Evaluation of Scale and Corrosion Inhibition of Modified Polyaspartic Acid

Amino acid modified polyaspartic acids were evaluated as calcium-scale inhibitors. Feasibility of scale inhibition experiments was analyzed by molecular dynamics simulation and Gaussian optimization, and the scale inhibition mechanism was theoretically analyzed. Scale inhibition performance was studied by scanning electron microscopy, X-ray diffraction, X-ray photoelectron spectroscopy, static scale inhibition experiments, and electrochemical performance testing, which provided an experimental basis for the molecular dynamics simulation. The experimental results showed that Arg-SA-PASP has better scale inhibition and corrosion inhibition performance than His-SA-PASP. The scale inhibition effect increased with increasing concentration. Electrochemical tests indicated that Arg-SA-PASP is an excellent scale and corrosion inhibitor.