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Aupdagpt Noble High Entropy Alloy and its Surface: A Density Functional Theory Study 贵金属高熵合金及其表面的密度泛函理论研究
Pub Date : 2020-01-01 DOI: 10.2139/ssrn.3542977
Jingming Shi, N. Hashimoto
The fundamental properties of AuPdAgPt alloy and its low index surfaces are studied with density functional theory calculation. AuPdAgPt alloy shows good thermodynamic stability with negative formation enthalpy and cohesive energy. Charge transfer between solutes within AuPdAgPt alloy is confirmed, and Pt atom is the main electrons donor, while Pd atom is the main electrons acceptor. The local structural disorder in AuPdAgPt surface layer is stronger than it in bulk. Moreover, the work function of AuPdAgPt surfaces is small compared with that of Au, Pd and Pt.
采用密度泛函理论计算研究了AuPdAgPt合金及其低折射率表面的基本性能。AuPdAgPt合金具有良好的热力学稳定性,形成焓和结合能均为负。证实了AuPdAgPt合金内部溶质间的电荷转移,Pt原子是主要的电子供体,而Pd原子是主要的电子受体。AuPdAgPt表层的局部结构失序比整体结构失序更强。此外,与Au、Pd和Pt相比,AuPdAgPt表面的功函数较小。
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引用次数: 0
Hydrogen Concentration-Induced Stresses in an Environmental TEM 环境瞬变电磁法中氢浓度诱导的应力
Pub Date : 2020-01-01 DOI: 10.2139/ssrn.3674188
M. Connolly, Veruska Malavé, May L. Martin
The Hydrogen Enhanced Localized Plasticity (HELP) mechanism is a leading candidate among proposed Hydrogen Embrittlement (HE) mechanisms. Transmission Electron Microscopy (TEM) measurements of an increased dislocation mobility upon exposure to hydrogen provide the most direct evidence for the HELP mechanism. However, the electron beam in TEM microscopes can dissociate hydrogen, leading to a hydrogen fugacity much greater than the applied pressure. Such high fugacity will generate a large concentration gradient between the surface and interior of a TEM sample. It has been proposed that the observed dislocation mobility is due only to concentration-gradient stresses rather than an effect of the interaction with hydrogen. Here we calculate the expected stresses for H/Fe system to be an order of magnitude too low to impact dislocation mobility, and we show that the concentration gradient-induced stresses dissipate quickly in both H/Fe and H/Ni systems - well before observation by TEM would occur.
氢增强局部塑性(HELP)机制是氢脆(HE)机制中的主要候选机制。透射电子显微镜(TEM)测量了暴露于氢后位错迁移率的增加,为HELP机制提供了最直接的证据。然而,电子显微镜中的电子束可以解离氢,导致氢的逸出度远远大于施加的压力。如此高的逸度会在TEM样品的表面和内部产生很大的浓度梯度。有人提出,观察到的位错迁移率仅是由于浓度梯度应力而不是与氢相互作用的影响。在这里,我们计算出H/Fe体系的预期应力低到一个数量级,不足以影响位错迁移率,并且我们表明,在H/Fe和H/Ni体系中,浓度梯度引起的应力在TEM观察之前就迅速消散了。
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引用次数: 1
Prediction of Maximum Fatigue Indicator Parameters for Duplex Ti-6Al-4V Using Extreme Value Theory 用极值理论预测双相Ti-6Al-4V最大疲劳指标参数
Pub Date : 2019-12-05 DOI: 10.2139/ssrn.3499072
T. Gu, Krzysztof S. Stopka, C. Xu, D. McDowell
Fatigue Indicator Parameters (FIPs) based on the cyclic plastic strain are used as surrogate measures of the driving force for fatigue crack formation. For a given microstructure, the Extreme Value Distribution (EVD) of FIPs can be populated using results of a number of digital Statistical Volume Element (SVE) instantiations analyzed by the crystal plasticity finite element method. The number of microstructure instantiations affects the maximum FIPs computed. To predict the maximum FIPs in a large volume of material using simulation results from a limited number of SVEs, we proposed a statistical approach based on extreme value theory. The predicted maximum FIP values are compared directly to simulation results of 1000 SVEs to validate the proposed method for duplex Ti-6Al-4V. It is shown that simulations of only 100 SVEs suffice to identify the statistical information for a reliable prediction of the maximum FIPs in polycrystalline duplex Ti-6Al-4V with initial random texture.
采用基于循环塑性应变的疲劳指示参数(FIPs)作为疲劳裂纹形成驱动力的替代度量。对于给定的微观结构,可以利用晶体塑性有限元方法分析的数字统计体积元(SVE)实例的结果填充FIPs的极值分布(EVD)。微观结构实例化的数量影响计算的最大FIPs。为了利用有限数量SVEs的模拟结果预测大量材料中的最大FIPs,我们提出了一种基于极值理论的统计方法。将预测的最大FIP值直接与1000个SVEs的仿真结果进行比较,以验证所提出的双工Ti-6Al-4V方法。结果表明,仅对100个SVEs进行模拟就足以确定统计信息,从而可靠地预测具有初始随机织构的多晶双相Ti-6Al-4V的最大FIPs。
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引用次数: 0
Microstructure and Creep Performance of a Multicomponent Co-Based L1 2-Ordered Intermetallic Alloy 一种多组分co基L1有序金属间合金的显微组织和蠕变性能
Pub Date : 2019-12-05 DOI: 10.2139/ssrn.3499089
F. Long, S. Baik, D. Chung, F. Xue, E. Lass, D. Seidman, D. Dunand
The chemistry, thermodynamics and mechanical properties of the L12-ordered Co3(Al,W) γ'-phase are crucial for understanding γ(f.c.c.)/γ'(L12) cobalt-based superalloys. A single-phase γ'(L12) alloy with the composition Co-30Ni-11Al-5.5W-4Ti-2.5Ta-0.10B (at.%) and a γ'-solvus temperature of 1268°C was recently identified using a Calphad-methodology. Scanning and transmission electron microscopy reveals that the single-phase microstructure is stable at 900 and 1000 °C for 1000 h and at 1100 °C for 168 h, without other phases being observed, resulting in similar levels of microhardness for all annealing temperatures. Atom-probe tomography confirms the presence of a single-phase γ'(L12)-microstructure with a composition of (Co,Ni)3(Al,W,Ti,Ta,B). Grain boundaries exhibit depletion of Co, Ni, W and Ta and enrichment of Al and B. A remarkable yield stress anomaly is observed, with the yield strength increasing from ~300 to ~700 MPa from room temperature to 800°C, which is stronger than Co3(Al,W)(L12) and Ni3Al(L12). The creep tests at 850 and 950 °C display power-law behavior with a stress exponent of n = 3.7 and an activation energy for L26 of Qn = 497 kJ/mol, similar to that of single-phase Ni3Al(L12) compound (Qn = 406-421 kJ/mol).
L12有序Co3(Al,W) γ′相的化学、热力学和力学性能对于理解γ(f.c.c)/γ′(L12)钴基高温合金至关重要。最近用calphad方法鉴定了一种成分为Co-30Ni-11Al-5.5W-4Ti-2.5Ta-0.10B (at.%), γ′溶剂温度为1268℃的单相γ′(L12)合金。扫描电镜和透射电镜显示,在900°C和1000°C退火1000 h和1100°C退火168 h时,单相微观结构稳定,没有观察到其他相,因此在所有退火温度下具有相似的显微硬度水平。原子探针层析证实了单相γ′(L12)微观结构的存在,其组成为(Co,Ni)3(Al,W,Ti,Ta,B)。晶界表现为Co、Ni、W和Ta的耗蚀,Al和b的富集。在室温至800℃范围内,屈服强度从~300 MPa增加到~700 MPa,比Co3(Al,W)(L12)和Ni3Al(L12)强。850℃和950℃蠕变试验表现出幂律行为,应力指数n = 3.7, L26的活化能Qn = 497 kJ/mol,与单相Ni3Al(L12)化合物的活化能Qn = 406-421 kJ/mol相似。
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引用次数: 1
Practical low-cost method to sustain mine compressed air savings 实用的低成本维持矿井压缩空气节约的方法
Pub Date : 2019-11-26 DOI: 10.2139/ssrn.3656590
G. E. Mathews, J. Taljaard, J. V. van Laar, J. Vosloo, E. Mathews
Efforts to ensure a sustained growth path for the mining industry are vital for its survival, as well as the communities that depend on it. Mining companies in South Africa thus need to focus on reducing their operational costs in order to remain competitive. Mines can reduce their operational costs by optimising compressed air production and curbing oversupply. However, complex and expensive solutions are impractical, and the need for a simple, lowcost solution to match compressed air supply with the required demand is evident. A simplistic and inexpensive step-by-step methodology was subsequently developed. The methodology focused on identifying cost-saving initiatives to reduce compressed air network inefficiencies. These inefficiencies were evaluated, and a suitable solution strategy was developed. The methodology was implemented on the compressed air network of Mine A and proved to have no negative effects on the production of the mine, while annual energy cost savings of R1,1-million were shown to be viable.
确保采矿业持续增长的努力对其生存以及依赖采矿业的社区至关重要。因此,南非的矿业公司需要集中精力降低业务成本,以便保持竞争力。矿山可以通过优化压缩空气生产和抑制供过于求来降低运营成本。然而,复杂和昂贵的解决方案是不切实际的,需要一个简单的,低成本的解决方案来匹配压缩空气供应与所需的需求是显而易见的。随后发展出一种简单而廉价的逐步方法。该方法侧重于确定节省成本的举措,以减少压缩空气网络的低效率。对这些低效率进行了评估,并制定了合适的解决方案策略。该方法在A矿的压缩空气网络上实施,并证明对该矿的生产没有负面影响,而每年节省能源成本1,100万卢比是可行的。
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引用次数: 1
Digital Piracy and Bundling of Information Goods 数字盗版和信息产品捆绑
Pub Date : 2019-07-29 DOI: 10.2139/ssrn.3336488
Chenguang (Allen) Wu, Chen Jin, Atanu Lahiri
Bundling of information goods is quite common. As prior research shows, bundling is particularly profitable in their case because their marginal production cost is zero. However, information goods are known to be prone to piracy, and it is still not clear what impact, if any, piracy can have on the appeal of bundling. To address this, we reexamine bundling in the backdrop of piracy. We find that piracy diminishes the appeal of bundling to the extent that selling separately may become optimal despite zero marginal cost. Interestingly, even when product valuations are negatively correlated and bundling is anticipated to be even more effective, separate selling can be surprisingly optimal in the presence of piracy. This impact of piracy carries over to situations where a fraction of the users are ethical and do not consider piracy to be an option. Furthermore, piracy elevates the relative appeal of separate selling so much so that even mixed bundling becomes ineffective in certain situations. Collectively, our results point to the insight that the purported benefits of bundling may not fully materialize in the presence of piracy.
信息产品的捆绑销售非常普遍。正如先前的研究表明,在他们的情况下,捆绑销售特别有利可图,因为他们的边际生产成本为零。然而,众所周知,信息产品容易受到盗版的影响,而且目前还不清楚盗版会对捆绑销售的吸引力产生什么影响,如果有的话。为了解决这个问题,我们在盗版的背景下重新审视捆绑销售。我们发现,盗版降低了捆绑销售的吸引力,以至于在边际成本为零的情况下,单独销售可能是最优的。有趣的是,即使产品估值呈负相关,捆绑销售预期会更有效,但在存在盗版的情况下,单独销售可能是令人惊讶的最佳选择。盗版的影响还会延伸到一些情况,即一小部分用户是有道德的,他们不认为盗版是一种选择。此外,盗版提升了单独销售的相对吸引力,以至于在某些情况下,混合捆绑销售也变得无效。总的来说,我们的研究结果表明,在盗版存在的情况下,所谓的捆绑销售的好处可能不会完全实现。
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引用次数: 2
Preparing a Composite Including SnS 2, Carbon Nanotubes and S and Using as Cathode Material of Lithium-Sulfur Battery 碳纳米管与硫纳米管复合材料的制备及其在锂硫电池正极材料中的应用
Pub Date : 2019-07-27 DOI: 10.2139/ssrn.3427488
Wu Jun, C. Bing, L. Qingqing, Hu Ailin, L. Xiaoying, J. Qi
A new SnS2/CNTs/S composite is prepared and used as the lithium-sulfur battery cathode material. SnS2 works as the adsorbent to hinder or reduce the shuttle effect of lithium polysulfides. CNTs work as the conductive network of the composite. The synergistic effect come from the SnS2 and CNTs commits to the Li-S battery electrochemical performance. The composite has shown a good electrochemical performance: the first discharge capacity is 1308.6 mAh g-1 (0.1 C) and a reversible capacity of 1002.3mAh.g-1 after 100 cycles, indicating a good potential application.
制备了一种新的SnS2/CNTs/S复合材料,并将其用作锂硫电池正极材料。SnS2作为吸附剂可以阻碍或减少锂多硫化物的穿梭效应。碳纳米管作为复合材料的导电网络。SnS2和碳纳米管的协同作用对Li-S电池的电化学性能起着至关重要的作用。该复合材料表现出良好的电化学性能:首次放电容量为1308.6 mAh g-1 (0.1 C),可逆容量为1002.3mAh。经100次循环后G-1,具有良好的应用前景。
{"title":"Preparing a Composite Including SnS 2, Carbon Nanotubes and S and Using as Cathode Material of Lithium-Sulfur Battery","authors":"Wu Jun, C. Bing, L. Qingqing, Hu Ailin, L. Xiaoying, J. Qi","doi":"10.2139/ssrn.3427488","DOIUrl":"https://doi.org/10.2139/ssrn.3427488","url":null,"abstract":"A new SnS<sub>2</sub>/CNTs/S composite is prepared and used as the lithium-sulfur battery cathode material. SnS<sub>2</sub> works as the adsorbent to hinder or reduce the shuttle effect of lithium polysulfides. CNTs work as the conductive network of the composite. The synergistic effect come from the SnS<sub>2</sub> and CNTs commits to the Li-S battery electrochemical performance. The composite has shown a good electrochemical performance: the first discharge capacity is 1308.6 mAh g<sup>-1</sup> (0.1 C) and a reversible capacity of 1002.3mAh.g<sup>-1</sup> after 100 cycles, indicating a good potential application.","PeriodicalId":18300,"journal":{"name":"MatSciRN: Other Materials Processing & Manufacturing (Topic)","volume":null,"pages":null},"PeriodicalIF":0.0,"publicationDate":"2019-07-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"88586650","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 4
Characterization of Twin Transmission Structure of High Manganese Austenitic Steel by High-Resolution Transmission Electron Microscopy 高锰奥氏体钢双透射组织的高分辨率透射电镜表征
Pub Date : 2019-07-27 DOI: 10.2139/ssrn.3427466
Zhenyu Liu, Guo-dong Wang, Jun Chen
Atomic-scale twin transmission structures were clearly characterized by high-resolution transmission electron microscopy. Two different twin transmission structures are found during another variant twin "transmitting across" pre-existing twins: dislocation twin transmission structure and local crystal reorientation twin transmission structure. In addition, twin-twin interactions can induce the formation of other structures, such as double twins, stacking faults and few e-martensite, and coherent twin boundaries of two variants twins can simultaneously migrate, appearing as if a twin partly penetrates the other one.
用高分辨率透射电镜对原子尺度的双透射结构进行了清晰的表征。在另一种变体孪晶“传递”已存在孪晶时,发现了两种不同的孪晶传输结构:位错孪晶传输结构和局部晶体重取向孪晶传输结构。此外,孪晶相互作用还会诱发其他组织的形成,如双孪晶、层错和少量的e-马氏体,两个变体孪晶的共格孪晶边界可以同时迁移,表现为一个孪晶部分穿透另一个孪晶。
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引用次数: 0
Anisotropic Grain Growth in Iron-Carbon Films at High Electric Current Densities 高电流密度下铁碳薄膜的各向异性晶粒生长
Pub Date : 2019-07-27 DOI: 10.2139/ssrn.3427487
Thomas Brede, R. Kirchheim, C. Volkert
Abstract We investigate the effect of direct electric current (DC) on grain growth in 100 nm thick iron-carbon films with carbon concentrations between 0.7 to 4.4 at%. The application of DC-current during annealing at 550 °C confirms the expected transport of carbon in the direction of the electric current and the unexpected formation of elongated, abnormally large carbide and ferrite grains along the current direction in the carbon-rich regions. The formation of elongated grains is explained by electromigration-induced carbon flux divergences that result from the carbide precipitates. This presents a possible scenario for controlling microstructure evolution in iron by using DC electric currents. Changes for alternating current (AC) pulses had been observed before.
摘要研究了直流电(DC)对100 nm厚、碳浓度为0.7 ~ 4.4的铁碳薄膜晶粒生长的影响。在550℃退火过程中施加直流电流,证实了碳在电流方向上的预期输运,以及在富碳区域沿电流方向意外地形成了细长的、异常大的碳化物和铁素体晶粒。伸长晶粒的形成可以用碳化物析出引起的电迁移引起的碳通量发散来解释。这为利用直流电流控制铁的微观结构演变提供了一种可能的方案。交流电(AC)脉冲的变化以前已经被观察到。
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引用次数: 1
Treatment of Water by Tamarugite Produced from White Aluminium Dross 用白铝渣生产的绢玉石处理水
Pub Date : 2019-06-21 DOI: 10.2139/ssrn.3407800
D. Gautam, Anant Jain, Arunabh Meshram, K. Singh, D. Mohan
Aluminium dross is an industrial hazardous by-product obtained in aluminium smelter plants in large quantities. Dross when subjected to water bodies decreases the groundwater pH and presence of leachable salts like NaCl and KCl in dross increases the environmental crisis (Meshram and Singh, 2018). Usually white dross has adequate metallic aluminium content that is extracted through existing pyrometallurgical and hydrometallurgical routes. Even though dross may be recycled using these technologies, large quantities of dross remains end up being land filled. This research work emphasizes on synthesis of an inorganic coagulant, tamarugite, by utilizing the aluminium content entrapped in the dross. Application of tamarugite, being a rare mineral, has not been thoroughly examined but the authors have observed the use of manufactured mineral as a coagulant in water treatment (Meshram et al. 2019).

In this work, white aluminium dross is subjected to leaching with concentrated sulphuric acid. Analysis of aluminium content was being done by EDTA-EBT back titrations. Subsequently equimolar sodium hydroxide solution is added to the filtrate obtained after leaching. This solution is heated to saturation. As a solvent ethanol is employed to precipitate hydrophilic molecules of tamarugite from the saturated solution. The precipitate is decanted, washed with methanol and stored in desiccator is characterized with respect to phase, elemental, microstructural and thermal analysis. Authors have studied its coagulation potential for various types of water under different ranges of pH. Obtained sludge has been examined using EDS to understand further about the heavy metal removal. Comparison between tamarugite and various commercial coagulants has been done by Jar test. Therefore, a unique method of treating water from an industrial waste is proposed that connects solid waste management and water treatment. Development of number of such valuable products from various waste materials is an exciting aspect of industrial waste management engineering, which is the crux of sustainable development.
铝渣是铝冶炼厂大量产生的工业有害副产物。当受到水体的影响时,垃圾会降低地下水的pH值,而垃圾中NaCl和KCl等可浸出盐的存在会增加环境危机(Meshram和Singh, 2018)。通常白色渣渣有足够的金属铝含量,通过现有的火法冶金和湿法冶金路线提取。尽管这些技术可以回收垃圾,但大量的垃圾最终还是被填埋。本文重点研究了利用废渣中所含的铝合成一种无机混凝剂——绢黄石。作为一种稀有矿物,柽柳石的应用尚未得到彻底研究,但作者观察到在水处理中使用人造矿物作为混凝剂(Meshram et al. 2019)。本研究采用浓硫酸对白铝渣进行浸出。采用EDTA-EBT反滴定法分析铝的含量。随后将等摩尔氢氧化钠溶液加入浸出后的滤液中。这种溶液被加热至饱和。乙醇作为溶剂从饱和溶液中析出亲水分子。沉淀物被倒出,用甲醇洗涤,并储存在干燥器中,以相、元素、显微结构和热分析来表征。研究了其在不同ph值范围内对不同类型水的混凝潜势,并用能谱仪对所得污泥进行了检测,以进一步了解其对重金属的去除效果。通过Jar试验,对绢黄石与各种商用混凝剂进行了比较。因此,提出了一种独特的处理工业废水的方法,将固体废物管理与水处理联系起来。从各种废物中开发出大量有价值的产品是工业废物管理工程的一个令人兴奋的方面,这是可持续发展的关键。
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引用次数: 0
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MatSciRN: Other Materials Processing & Manufacturing (Topic)
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