钨中空位及其团簇的能量学和动力学性质参数

在总结前人钨中空位及其团簇的能量学和动力学行为的研究成果基础上，采用第一性原理方法系统计算了钨中空位及其团簇的结合能和扩散能垒。研究发现，交换关联泛函PW91和PBE较PBEsol、AM05和LDA更适合用于计算钨空位的能量学性质。基于第一性原理计算结果对文献中单空位形成能、双空位作用性质等争议性问题进行了讨论，并对钨经验势进行了评估。研究结果表明，钨中孤立单空位间总是相互排斥，而空位团簇（V_n>3）对单空位具有很强的吸引作用，其结合能随着所含空位个数增多呈现波动性增大的趋势。空位团簇稳定结构可通过最小化Wigner-Seitz表面积来确定，其结合能与V_n与V_n-1之间的Wigner-Seitz面积之差呈正比。     

Surface modification mechanism of SiC particles using KH5X0 (X=5,6,7,8,9) silane coupling agents: First principle study

Silicon carbide surface modification is still a challenging task. Its modification mechanism is also still unclear. This paper provides a study of the surface modification mechanism of KH5X0 (X = 5, 6, 7, 8, 9) on the silicon carbide (111) using density functional theory. The electronic structures and densities of states of KH5X0 (X = 5, 6, 7, 8, 9) on SiC surfaces indicates that the surface modification mechanism is attributed to the electronic effects of the functional groups of KH5X0 (X = 5, 6, 7, 8, 9). From the results the easier it is for a functional group to obtain electrons, the better the modifying performance of silane coupling agent will be. Furthermore, the interface energy results showed that silicon carbide (111) modification performance by KH580 silane and KH590 silane is better than KH550, KH560, and KH570. The present work provides theoretical guidance for the fabrication of SiC heat sink products.     

A Dynamic Memory Allocation Optimization Mechanism Based on Spark

Spark is a distributed data processing framework based on memory. Memory allocation is a focus question of Spark research. A good memory allocation scheme can effectively improve the efficiency of task execution and memory resource utilization of the Spark. Aiming at the memory allocation problem in the Spark2.x version, this paper optimizes the memory allocation strategy by analyzing the Spark memory model, the existing cache replacement algorithms and the memory allocation methods, which is on the basis of minimizing the storage area and allocating the execution area according to the demand. It mainly including two parts: cache replacement optimization and memory allocation optimization. Firstly, in the storage area, the cache replacement algorithm is optimized according to the characteristics of RDD Partition, which is combined with PCA dimension. In this section, the four features of RDD Partition are selected. When the RDD cache is replaced, only two most important features are selected by PCA dimension reduction method each time, thereby ensuring the generalization of the cache replacement strategy. Secondly, the memory allocation strategy of the execution area is optimized according to the memory requirement of Task and the memory space of storage area. In this paper, a series of experiments in Spark on Yarn mode are carried out to verify the effectiveness of the optimization algorithm and improve the cluster performance.     

罗河铁矿采空区三维激光扫描及应用分析研究

针对传统采空区探测依靠全站仪测量存在劳动强度大、测量结果不准确等问题,采用BLSS-PE矿用三维激光扫描系统对罗河铁矿45-3^#和47-3^#采空区进行了现场扫描,构建了采空区三维实体模型,并在此基础上计算了采空区体积,说明了传统统计方式存在的不足;计算了矿房的超欠挖体积,为准确量化矿房损失率和贫化率提供了基础数据;基于采空区边界进行了二步骤回采设计,说明了采空区边界对于降低矿房损失贫化的重要意义。     

热仿真技术在加固显示器热设计中的应用

根据某型加固显示器的应用环境及内部功能模块的热特性,选择强迫风冷的散热方式,并通过热仿真计算指导风扇选型,根据仿真结果验证散热方案的可行性。最终,依据试验结果验证仿真结果的准确性,为加固显示器的热设计提供思路。     

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.     

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.     

水位骤降对下伏隧道堤防安全影响研究

建立了考虑水位骤降条件下的下伏隧道堤防模型,依托湘江某下伏隧道堤防工程,基于堤防边坡渗流原理,结合有限元应力计算,探讨了不同水位骤降速率下的浸润线情况,计算了堤防安全系数。研究结果表明:湘江水位骤降速率越快,浸润线变化范围越大,浸润线变化范围与水位降落速率成正比;湘江水位骤降速度在3 m/d^4 m/d,水位降到28.8 m时,堤岸失去稳定;水位骤降并非整个过程中堤岸均处于失稳状态,而是水位降至某高度后堤岸失稳,骤降速率增快对堤防安全系数有一定负面作用。研究结果对隧道下穿堤防建设具有一定指导意义。     

Theoretical and experimental studies of a new aniline derivative corrosion inhibitor for mild steel in acid medium

4-Chloro-N-(pyridin-2-ylmethyl)aniline (CPYA) was synthesized by a simple and inexpensive method and tested as a corrosion inhibitor in acid medium for mild steel by using gravimetric studies and electrochemical measurements. An average maximum efficiency of 96.0% was achieved at 4.59 mmol/L. Corrosion kinetic and thermodynamic parameters were also analyzed. Surface analyses (atomic force microscopy and scanning electron microscopy) show that protection is enabled by adsorption on the metal, forming a film. Quantum chemical calculations were performed to access information regarding the molecular structure in the corrosive medium and to support interpretation of the results obtained by experimental methods.