Grain boundary strengthening in ZrB2 by segregation of W: Atomistic simulations with deep learning potential

Interaction between grain boundaries and impurities usually leads to significant altering of material properties. Understanding the composition-structure-property relationship of grain boundaries is a key avenue for tailoring and designing high performance materials. In this work, we studied segregation of W into ZrB₂ grain boundaries by a hybrid method combining Monte Carlo (MC) and molecular dynamics (MD), and examined the effects of segregation on grain boundary strengths by MD tensile testing with a fitted machine learning potential. It is found that W prefers grain boundary sites with local compression strains due to its smaller size compared to Zr. Rich segregation patterns (including monolayer, off-center bilayer, and other complex patterns); segregation induced grain boundary structure reconstruction; and order-disorder like segregation pattern transformation are discovered. Strong segregation tendency of W into ZrB₂ grain boundaries and significant improvements on grain boundary strengths are certified, which guarantees outstanding high temperature performance of ZrB₂-based UHTCs.     

锰基富锂正极材料Li_(1.2)Ni_(0.2)Mn_(0.59)Co_(0.01)O_2的首次充放电曲线分析

采用溶胶-凝胶法制备了锰基富锂正极材料Li1.2Ni0.2Mn0.59Co0.01O2。在类似的实验条件下制备了3组样品。分别用3组共计13个样品作为正极、金属锂作为负极制备了扣式电池以研究其首次充放电曲线和Coulomb效率。发现首次充电时平台容量(CP)占总充电容量(CT)的比例为首次Coulomb效率的曲线函数。而首次放电时,在3.5 V两侧均有1个放电平台,其微分容量曲线(d Q/d U)中2个峰的峰值比(PB/PC)为首次Coulomb效率的线性函数。通过分析,提出一个模型来解释锰基富锂材料的首次充放电行为。     

测井曲线标准化方法研究

由于长岭凹陷区经过近60年的勘探开发,再加上井场井眼条件的差异、测井系列、仪器刻度、测量时间及操作者不同等因素,使得各测井曲线存在系统误差。因此在开展储层参数研究和有效厚度划分时,为消除这些非地层因素对原始资料的影响,有必要对测井曲线进行标准化,以保证解释结果的合理性与可靠性。测井曲线标准化方法可以分为定性和定量两种类型。其中定性方法主要包括直方图法标准化校正、均值法标准化校正和重叠图法标准化校正;定量方法则为趋势面分析校正法。本论文利用Matlab软件,采用趋势面方法对研究区域内的井进行测井曲线标准化。结果表明经过趋势面法标准化校正能够消除不利因素,准确的提取出测井曲线中的各种有用地质信息。     

A new insight into the adsorption mechanism of patulin by the heat-inactive lactic acid bacteria cells

The primary objective of this study was to identify the characteristics of the heat-inactived lactic acid bacteria (LAB) cells involved in the adsorption of patulin. The bacterial cells were characterized by Scanning Electron Microscopy coupled with Energy Dispersive X-Ray Spectroscopy (SEM-EDS), Transmission Electron Microscopy (TEM) and Brunauer–Emmett–Teller (BET) technique. The patulin-exposed bacterial cells and patulin-unexposed bacterial cells were characterized by Fourier Transform Infrared Spectroscopy (FTIR), Zeta Potential and Contact Angle Method. It was found that Lactobacillus brevis 20023 (LB-20023), which has the highest specific surface area and cell wall volume, showed the highest capacity to adsorb patulin from the aqueous solution. Five major elements (C, N, O, P, and S) were detected by SEM-EDS, and LB-20023 displayed the highest nitrogen-to-carbon (N/C) ratio (0.2938). LB-20023 exhibited the highest hydrophobicity, but the zeta potential was not prominent compared to other bacterial cells. The main functional groups involved in adsorbing patulin were C–O, OH and/or NH groups, suggesting that polysaccharides and/or protein were important functional components. Above all, the adsorption capacity of bacterial cells had close relationships with physical and chemical properties of cell surface, including specific surface area, cell wall volume, nitrogen-to-carbon (N/C) ratio, hydrophobicity and functional groups. Further study will be needed to find other additional functional factors.     

Residual learning rates in lead-acid batteries: Effects on emerging technologies

The low price of lead-acid, the most popular battery, is often used in setting cost targets for emerging energy storage technologies. Future cost reductions in lead acid batteries could increase investment and time scales needed for emerging storage technologies to reach cost-parity. In this paper the first documented model of cost reductions for lead-acid batteries is developed. Regression to a standard experience curve using 1989–2012 data yield a poor fit, with R² values of 0.17 for small batteries and 0.05 for larger systems. To address this problem, battery costs are separated into material and residual costs, and experience curves developed for residual costs. Depending on the year, residual costs account for 41–86% of total battery cost. Using running-time averages to address volatility in material costs, a 4-year time average experience curve for residual costs yield much higher R², 0.78 for small and 0.74 for large lead-acid batteries. The learning rate for residual costs in lead-acid batteries is 20%, a discovery with policy implications. Neglecting to consider cost reductions in lead-acid batteries could result in failure of energy storage start-ups and public policy programs. Generalizing this result, learning in incumbent technologies must be understood to assess the potential of emerging ones.     

Performance curve available for non-steady flow through Venturi-like reverse flow diverter

A reverse flow diverter (RFD) consists of a driving nozzle, a diffuser, and a suction gap that separates the nozzle and diffuser. Thus, the RFD is a Venturi-like fluidic component with three ports. The jet flow emanating from the driving nozzle exit can entrain the ambient fluid and transport it to a high elevation. During this time, the flow through the RFD is non-steady, which makes it difficult to measure the flow depending on the pressure drop. In this study, a series of tests was carried out to evaluate this fluid flow with different contraction ratios, suction gap lengths, fluid properties, inlet flow rates, and inlet pressures. A performance curve was formulated that can be expressed as an exponential equation correlating the non-dimensional Euler number, pressure ratio, and suction factor. The performance curve is not affected by the driving nozzle exit diameter and suction length of the RFD. The performance curve makes it possible to measure the flow out of a RFD depending on the pressure drop.     

The impact of inoculum source,inoculum to substrate ratio and sample preservation on methane potential from different substrates

Batch experiments were conducted to evaluate the impact of inoculum sources, inoculum to substrate (IS) ratio and storage conditions on the potential and production rate of methane (CH₄) from different substrates: wheat straw, whole crop maize, cattle manure, grass and cellulose.The results of the test with four inocula and four substrates indicated that inoculum source could have a significant impact on both CH₄ potential (BMP) and the kinetics parameters of different substrates. The two inocula showing the highest BMP and production rates in each period were those coming from a feeding with more than 70% of animal manure under thermophilic conditions. The impact of the IS ratio in the range 0.25–2.5, in terms of g volatile solids (VS) substrate/g VS inoculum, depended on substrate type. Maize silage was more affected to changes in the IS ratio than wheat straw. The optimal IS ratio range for maize was 1.0–1.5, however, a wider IS range can be used in wheat straw (0.5–2.5). The impact of freezing and drying depended on biomass type. Freezing, drying and ensiling of grass increased the CH₄ yield compared to fresh grass. Drying of maize had no impact while freezing reduced the CH₄ potential. Drying and freezing had no impact on straw.     

A Constitutive Equation of Thermoelasticity for Solid Materials

A new constitutive equation of thermoelasticity for crystals is presented based on the interatomic potential and solid mechanics at finite temperature. Using the new constitutive equation, the calculations for crystal copper and graphene are carried out under different loading paths at different temperatures. The calculated results are in good agreement with those of the previous thermoelasticity constitutive equation based on quantum mechanics, which clearly indicates that our new constitutive equation of thermoelasticity is correct. A lot of comparisons also show that the present theory is more concise and efficient than the previous thermal stress theory in the practical application.     

Modified embedded-atom method interatomic potential for the Mg–Zn–Ca ternary system

Mg–Zn–Ca alloys are representative Mg alloys with high formability at room temperature. Their high formability is thought to be related to slip, twinning, and recrystallization of the alloys, but the detailed mechanisms have not yet been clarified. To enable atomistic simulations for investigating those behaviors, an interatomic potential for the Mg–Zn–Ca ternary system was developed. The development was based on the second nearest-neighbor modified embedded-atom method formalism, combining previously developed Mg–Zn and Mg–Ca potentials with the newly developed Zn–Ca binary potential. The Zn–Ca and Mg–Zn–Ca potentials reproduce structural, elastic, and thermodynamic properties of compounds and solution phases of relevant alloy systems in reasonable agreement with experimental data, first-principles and CALPHAD calculations. The applicability of the developed potentials is demonstrated through calculations of the effects of Zn and Ca solutes on the generalized stacking fault energy for various slip systems, segregation energy on twin boundaries, and volumetric misfit strain.     

03Cr18NiMoN节镍双相不锈钢的热变形行为及热加工图

关键词：双相不锈钢； 流变曲线； 本构方程； 热加工图