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Nitrogen Diffusion in Vacancy-Rich Ferrite and Austenite, from First Principles to Applications 氮在富空位铁素体和奥氏体中的扩散,从第一性原理到应用
Pub Date : 2021-11-01 DOI: 10.2139/ssrn.3694759
A. Karimi, M. Auinger
This work contains a systematic study of the diffusion of nitrogen in Ferrite (α Fe, BCC) and Austenite (γ Fe, FCC) from first principles, using a robust multi scale model which combines Density Functional Theory (DFT) and Kinetic Monte Carlo (KMC). Both ferromagnetic BCC and non-magnetic FCC iron are considered using DFT to drive a diffusion model, which shows strong agreement with experimental diffusion data in literature. Further, quantified predictions are calculated for nitrogen diffusion in iron crystals which are vacancy-rich. In particular, it was found that an extended diffusion coefficient of nitrogen can be expressed as a function of nitrogen and vacancy concentration by fitting polynomial coefficients. These are calculated within the 100◦C < T < 1500◦C temperature range, and 0.01 at.% < cN < 10.0 at.% nitrogen concentration range. Such insights in vacancy-rich crystals may be useful to nitriding manufacturers, as enhanced diffusion models are an important factor in improving existing processes and avoiding common manufacturing problems such as the egg-shell-effect.
本文采用密度泛函理论(DFT)和动力学蒙特卡罗(KMC)相结合的鲁棒多尺度模型,从第一性原理出发,系统地研究了氮在铁素体(α Fe, BCC)和奥氏体(γ Fe, FCC)中的扩散。采用离散傅里叶变换(DFT)计算了铁磁性BCC和非磁性FCC铁的扩散模型,结果与文献中实验扩散数据吻合较好。进一步,对富空位的铁晶体中氮的扩散进行了定量预测。特别地,通过拟合多项式系数,发现氮的扩展扩散系数可以表示为氮和空位浓度的函数。这些都是在100°C <T & lt;1500◦C温度范围,和0.01 at。% & lt;cN & lt;10.0。%氮浓度范围。这种对富空位晶体的见解可能对氮化制造商有用,因为增强的扩散模型是改进现有工艺和避免常见制造问题(如蛋壳效应)的重要因素。
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引用次数: 1
The Properties of Carbon Blends in Submerged arc Furnaces 埋弧炉中碳共混物的性能
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926708
G. Surup, Nicholas Smith-Hanssen, M. Tangstad
Charcoal was investigated as a renewable reducing agent to replace fossil fuel reductants in the metallurgical industry. Since a stepwise transition from fossil fuel-based reductants to renewable charcoal is expected, three charcoal blending ratios (20, 40 and 60%) were analysed. A procedure to determine the mechanical, chemical and electrical properties of carbon blends for submerged arc furnaces (SAF) was developed and evaluated by the stated three blending ratios of charcoal and metallurgical coke. The samples were investigated after heat treatment under pyrolysis and CO2 gasification conditions. The higher reactive carbon material (charcoal) was consumed by the Boudouard reaction, reducing its mechanical stability and affecting the generation of fines in consecutive analyses, e.g. the mechanical strength to withstand abrasion decreased. Chemical analysis showed only minor interaction between the carbon materials under pyrolysis conditions. The electrical resistivity of the carbon bed was mainly affected by the heat-treatment temperature and volume fraction of the carbon materials, in which a linear interpolation resulted in an acceptable accuracy. A volume fraction of at least 40% conductive material (coke) was required to enable an electrical conduction through the packed bed.
研究了木炭作为一种可再生还原剂在冶金工业中替代化石燃料还原剂的应用。由于预计将逐步从化石燃料还原剂过渡到可再生木炭,因此分析了三种木炭混合比例(20%,40%和60%)。开发了一种测定埋弧炉(SAF)碳共混物力学、化学和电学性能的方法,并通过规定的木炭和冶金焦的三种共混比例进行了评价。在热解和CO2气化条件下对样品进行热处理。高活性碳材料(木炭)被Boudouard反应消耗,降低了其机械稳定性,影响了连续分析中细粒的生成,如耐磨损的机械强度下降。化学分析表明,在热解条件下,碳材料之间的相互作用很小。碳床的电阻率主要受热处理温度和碳材料体积分数的影响,其中线性插值的精度可以接受。导电材料(焦炭)的体积分数至少要达到40%,才能通过填料床实现导电。
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引用次数: 3
Extent of Ore Prereduction in Pilot-scale Production of High Carbon Ferromanganese 高碳锰铁中试生产中矿石的还原程度
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926275
T. Mukono, Jonas E Gjøvik, Heiko Gærtner, M. Wallin, E. Ringdalen, M. Tangstad
Three pilot-scale experiments have been conducted at SINTEF/NTNU in a 440 kVA AC electric furnace to demonstrate the process operation, energy requirements and CO2 emissions in the production of high carbon ferromanganese alloys. Comilog, UMK and Nchwaning (Assmang) ores blended with other materials, such as sinter and flux, thus achieving different charge mixtures have been utilized in the experiments. In the prereduction zone, higher manganese oxides in the ore are reduced to MnO through solid-gas exothermic reactions and at a temperature around 800oC, the unwanted endothermic Boudouard reaction is also active. As such, the total coke and energy consumption is highly dependent on if the prereduction occurs by CO gas or solid C. The pilot furnace has been excavated after each experiment and the extent of prereduction of the ore has been investigated by collecting samples from specific regions in the prereduction zone. In addition, material, and energy balance calculations for the three pilot experiments have been calculated using HSC Chemistry software. The HSC material and energy balance calculations have shown that the slag/alloy ratios, metal analyses, carbon consumption and the overall energy consumption are mainly affected by the composition of the charge mixtures. The relationship between the specific carbon consumption, the off-gas CO2/(CO2+CO) ratio and energy consumption to produce 1 tonne of HCFeMn alloy is discussed for the three different pilot-scale scenarios.
在SINTEF/NTNU在440千伏安的交流电炉中进行了三个中试规模的实验,以证明生产高碳锰铁合金的过程操作、能源需求和二氧化碳排放。Comilog, UMK和Nchwaning (Assmang)矿石与其他材料(如烧结矿和助熔剂)混合,从而获得不同的装料混合物,已在实验中使用。在预还原区,矿石中较高的锰氧化物通过固气放热反应被还原为MnO,在800℃左右的温度下,不需要的吸热Boudouard反应也很活跃。因此,总焦炭和能量消耗高度依赖于预还原是由CO气体还是固体c进行的。每次实验后都要挖掘中试炉,并通过从预还原区的特定区域收集样品来调查矿石的预还原程度。此外,利用HSC化学软件计算了三个中试实验的物质和能量平衡。HSC材料和能量平衡计算表明,炉料混合物的组成主要影响炉渣/合金比、金属分析、碳消耗和总能耗。讨论了生产1吨HCFeMn合金的碳耗比、废气CO2/(CO2+CO)比和能耗之间的关系。
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引用次数: 0
Characterization of Impurities and Inclusions in Ferrochrome Alloy and Their Effects on the Inclusion Characteristics in Stainless Steels 铬铁合金中杂质和夹杂物的表征及其对不锈钢夹杂物特性的影响
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926688
Yong Wang, A. Karasev, Wangzhong Mu, J. Park, P. Jönsson
Laboratory scale alloying experiments were carried out by the addition of a commercial low carbon ferrochrome (LCFeCr) alloy to 430-grade ferritic stainless steel. The inclusions in FeCr alloys as well as in the steel samples before and after alloy addition were investigated using an electrolytic extraction (EE) technique. The results show that the Ti content decreases after the FeCr alloy addition. MnCr2O4 inclusions from FeCr alloys are transformed into Ti2O3-Cr2O3 based liquid inclusions and Ti2O3-rich solid inclusions. They are formed due to the reactions between MnCr2O4 and either TiN or dissolved Ti, which needs to be further studied. The ratio of Ti/Al in the steel melt has a direct influence on the evolution of the inclusions. The present study aims to contribute for understanding the impurities in FeCr alloys and their effect on the inclusion characteristics for the stainless steel production.
通过在430级铁素体不锈钢中加入低碳铬铁(LCFeCr)合金,进行了实验室规模的合金化实验。采用电解萃取(EE)技术研究了加入合金前后铁铁合金和钢样品中的夹杂物。结果表明:加入FeCr合金后,Ti含量降低;FeCr合金中MnCr2O4夹杂物转变为基于Ti2O3-Cr2O3的液体夹杂物和富含ti2o3的固体夹杂物。它们是由MnCr2O4与TiN或溶解Ti反应形成的,需要进一步研究。钢熔体中Ti/Al的比例对夹杂物的演化有直接影响。本研究旨在为了解铁铁合金中的杂质及其对不锈钢生产中夹杂物特性的影响作出贡献。
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引用次数: 0
Factorial Design Analysis of the Metallic Yield of Silicomanganese Alloy from Rich Manganese Slag 富锰渣中硅锰合金金属得率的析因设计分析
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926094
S. Ghali, H. El-Faramawy, M. Eissa, E. Kotb
Although the influence of many parameters on the metallic yield of reduction process of Silicomanganese alloy was intensively studied but the magnitude effect of each parameter and their mutual interactions on the metallic yield is still not clear. In the current work, a 23 factorial design was used to investigate the magnitude effect of Mn/Si ratio, charge basicity and coke ratio on the metallic yield of production silicomanganese alloy from manganese rich slag. Regression model was used to deduce a mathematical formulation to predict the effect of Mn/Si ratio (2 -3), charge basicity (1.3 – 2.5) and coke ratio (0.95 – 1.35).The results showed that charge basicity has the highest positive effect while the Mn/Si ratio has highest negative influence on the metallic yield. The interaction combination between Mn/Si ratio with coke ratio has high negative influence while the coke ratio and interaction combination between basicity and coke ratio showed relatively high positive influence on metallic yield. The interaction combination between Mn/Si ratio with basicity and /or coke ratio showed small positive effect on metallic yield. The results of the driven models were found to be in good agreement with the experimental data of reduction process of manganese rich slag. Matlab program was used in calculation and build up the regression model.
虽然研究了许多参数对硅锰合金还原过程金属屈服的影响,但各参数及其相互作用对金属屈服的影响程度仍不清楚。采用23因子设计研究了锰硅比、电荷碱度和焦炭比对富锰渣生产硅锰合金金属得率的影响程度。采用回归模型推导出Mn/Si比(2 -3)、电荷碱度(1.3 ~ 2.5)和焦炭比(0.95 ~ 1.35)对烧结效果影响的数学公式。结果表明,电荷碱度对金属产率的正影响最大,而Mn/Si比对金属产率的负影响最大。锰硅比与焦炭比的相互作用组合对金属得率有较大的负影响,而焦炭比和碱度与焦炭比的相互作用组合对金属得率有较大的正影响。Mn/Si比与碱度和/或焦炭比的相互作用组合对金属产率有较小的正向影响。驱动模型的计算结果与富锰渣还原过程的实验数据吻合良好。利用Matlab程序进行计算,建立回归模型。
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引用次数: 0
Kinetics of Silicon Production by Aluminothermic Reduction of Silica Using Aluminum and Aluminum Dross as Reductants 以铝和铝渣为还原剂铝热还原二氧化硅制硅动力学研究
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3922132
Harald Philipsson, M. Wallin, K. Einarsrud, G. Tranell
A silicon alloy was produced by reduction of silica in a calcia-silica (CaO-SiO2) slag using aluminium (Al) metal or aluminium dross as reductant. The aluminothermic reduction was conducted in a laboratory scale induction furnace with an argon atmosphere. The reductant and 300 g of 51.3CaO-46.7SiO2 (wt%) pre-fused slag, were heated and held at 1650 °C for 20, 30, 40, 60 and 180 minutes. For the dross material, the metallic Al content was estimated to 75 wt% by melting in salt flux. The kinetics of reduction was investigated by evaluating the Si-alloy and product slag composition against simulated thermodynamic equilibrium obtained from FactSage 7.3. The Al dross was demonstrated to be as effective reductant as pure Al and analysis of the results indicate a rapid aluminothermic reduction as well as good Si-alloy/slag separation for both reductants. The composition of the produced Si-alloys, mainly dependent on the reductant type, were above 70 wt%Si, 8-15 wt%Al, 13-19 wt%Ca and with low (<0.3 wt%) content of other elements such as Fe and P.
以铝(Al)金属或铝渣为还原剂,对钙硅(CaO-SiO2)渣中的二氧化硅进行还原制备硅合金。铝热还原是在实验室规模的氩气感应炉中进行的。将还原剂和300 g 51.3CaO-46.7SiO2 (wt%)预熔渣分别加热,在1650℃下保温20、30、40、60和180分钟。对于渣料,通过盐熔剂熔炼,估计金属铝含量为75%。根据FactSage 7.3的模拟热力学平衡,通过评价硅合金和产品渣组成来研究还原动力学。铝渣与纯铝一样是有效的还原剂,分析结果表明,这两种还原剂都具有快速的铝热还原和良好的硅合金/渣分离效果。所生产的硅合金的组成主要取决于还原剂的类型,硅含量在70 wt%以上,铝含量在8 ~ 15 wt%,钙含量在13 ~ 19 wt%,铁和磷等其他元素含量较低(<0.3 wt%)。
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引用次数: 2
Pre-Heating Manganese Ore in a Pilot-Scale Rotary Kiln 锰矿石中试回转窑预热
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926242
N. Julia, Astrid Hecquet, G. Nussbaum, S. Blancher, A. Amalric
The production of high carbon ferromanganese alloys is traditionally carried out by smelting oxidized ores in electric furnaces using carbonaceous material as reducing agent, generating CO2 emissions which contribute to climate change. The actual carbon consumption is not optimal, there is an overconsumption linked to an incomplete decomposition and prereduction of manganese oxides inside the submerged arc furnace (SAF), where the reactions kinetics can be difficult to control. In the PREMA project, the considered solution consists in optimizing ores heating and pre-reduction before the SAF in a separate unit in order to reduce its electricity consumption as well as its CO2emissions. After preliminary tests in a lab scale rotary kiln have been performed, the pre-heating of raw materials in a continuous pilot scale rotary kiln was studied during a campaign at Eramet Ideas. The objective was to study the kinetics of thermal decompositions of two different Mn ores. The evolution of the ore composition was assessed with chemical analysis and by the study of the phases thanks to the XRD and Qemscan analyses.
高碳锰铁合金的生产传统上是通过使用含碳材料作为还原剂在电炉中熔炼氧化矿石来进行的,产生二氧化碳排放,导致气候变化。实际的碳消耗并不是最优的,埋弧炉(SAF)内锰氧化物的不完全分解和预还原导致了过度消耗,其中反应动力学很难控制。在PREMA项目中,考虑的解决方案包括优化矿石加热和SAF之前的预还原,以减少其电力消耗和二氧化碳排放。在实验室规模的回转窑中进行了初步测试后,在Eramet Ideas的一次活动中研究了连续中试规模回转窑中原料的预热。目的是研究两种不同锰矿石的热分解动力学。通过化学分析和XRD、Qemscan等物相分析,对矿石组成的演变进行了评价。
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引用次数: 0
SlagCalculator: A Framework for Slag and Metallurgical Properties 炉渣计算器:炉渣和冶金性能的框架
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926702
Sergey Bublik, S. Gouttebroze, T. Coudert, M. Tangstad, K. Einarsrud
Physical properties of multi-component slag systems are of great importance for metallurgical processes, thereby many studies have shown that properties such as density, surface tension or viscosity can be predicted using previously developed models. However, nowadays there is no such framework integrating published models for calculation of slag properties and allowing for user-friendly post-processing of data. In this study, a web-based application for calculation of slag properties both in solid and liquid state was developed in Python. The web-application predicts density, heat capacity, surface tension and other properties from temperature and slag composition provided by the user and subsequently the user has the possibility to interact with and visualize data, and compare results from various models. The architecture of the web-application was designed to address interoperability and data security concepts. In addition, the modularity of the web-application was based on standardized web architectural styles to facilitate the addition of new models or functions in the future. The current work is aimed at demonstrating the key functionality of the application and initiating discussion and further collaboration for its development.
多组分渣系的物理性质对冶金过程非常重要,因此许多研究表明,可以使用先前开发的模型预测密度、表面张力或粘度等性质。然而,目前还没有这样的框架整合已发表的计算模型,并允许用户友好的数据后处理。在本研究中,使用Python开发了一个基于web的计算矿渣固态和液态性质的应用程序。该网络应用程序根据用户提供的温度和炉渣成分预测密度、热容量、表面张力和其他性能,随后用户可以与数据进行交互和可视化,并比较各种模型的结果。web应用程序的体系结构旨在解决互操作性和数据安全问题。此外,web应用程序的模块化基于标准化的web架构风格,以方便将来添加新的模型或功能。当前的工作旨在展示应用程序的关键功能,并为其开发发起讨论和进一步的合作。
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引用次数: 0
Study on the Refining Conditions of Nickel Pig Iron for High Purity Nickel Matte Production 生产高纯哑光镍用镍生铁精炼条件的研究
Pub Date : 2021-09-12 DOI: 10.2139/ssrn.3926649
Chang-Woo Seok, Won-Yeong Son, Ki-Hwan Lee, Jinju Park, Y. Kang
Nickel has been known to be the most important metallic resource, which has been used in various products, such as multi-layer ceramic capacitors, Li-ion batteries, heat-resistance super alloys. Those Ni resources have various types such as metallic nickel, ferronickel alloy, nickel matte, and nickel sulfate depending on the situation. In a production route of high purity nickel matte from ferronickel, which had been implemented many decades ago, a large amount of by-product, as well as relatively high operational cost, have been recently drawing attention. To resolve arisen problems, nickel pig iron can be suggested as a low-cost raw material. The possibility of upgrading nickel pig iron by removal of Fe and enrichment of Ni was investigated by lab-scale oxidation experiments. It was found that major impurities like C and Si should be removed before Fe oxidation initiates. And decarburization and desiliconization of nickel pig iron were enhanced by oxygen injection, compared with other blowing manners. The slag conditions for effective Fe oxidation were discussed using thermodynamic calculation and oxygen blowing tests. Conclusively, the continuous addition of CaO during oxygen blowing enables the formation of liquid slag and further Fe oxidation. In the case of Fe2O3-SiO2 based slag, liquid slag seems to be limited by MgO dissolution from refractory
镍是一种重要的金属资源,被广泛应用于多层陶瓷电容器、锂离子电池、耐热超级合金等产品中。镍资源根据情况可分为金属镍、铁镍合金、哑镍、硫酸镍等多种类型。从镍铁中生产高纯镍锍的工艺已经实施了几十年,但近年来副产品量大,运行成本较高,引起了人们的关注。为解决出现的问题,建议采用含镍生铁作为低成本原料。通过实验室规模的氧化实验,研究了通过脱铁富集镍来升级含镍生铁的可能性。结果表明,在铁氧化开始前,应先去除C、Si等主要杂质。与其他吹制方式相比,喷氧法对镍生铁的脱碳脱硅效果更好。通过热力学计算和吹氧试验,探讨了有效氧化铁的渣条件。综上所述,吹氧过程中不断添加CaO可以形成液渣,进一步氧化铁。对于Fe2O3-SiO2基渣,液态渣似乎受到耐火材料中MgO溶解的限制
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引用次数: 0
Reversible Dynamic Mechanics of Hydrogels for Regulation of Cellular Behavior 调节细胞行为的水凝胶可逆动力学力学
Pub Date : 2021-09-01 DOI: 10.2139/ssrn.3757900
Oju Jeon, Tae-Hee Kim, E. Alsberg
The mechanical properties of the native extracellular matrix play a key role in regulating cell behavior during developmental, healing and homeostatic processes. Since these properties change over time, it may be valuable to have the capacity to dynamically vary the mechanical properties of engineered hydrogels used in tissue engineering strategies to better mimic the dynamic mechanical behavior of native extracellular matrix. However, in situ repeatedly reversible dynamic tuning of hydrogel mechanics is still limited. In this study, we have engineered a hydrogel system with reversible dynamic mechanics using a dual-crosslinkable alginate hydrogel. The effect of reversible mechanical signals on encapsulated stem cells in dynamically tunable hydrogels has been demonstrated. In situ stiffening of hydrogels decreases cell spreading and proliferation, and subsequent softening of hydrogels gives way to an increase in cell spreading and proliferation. The hydrogel stiffening and softening, and resulting cellular responses are repeatedly reversible. This hydrogel system provides a promising platform for investigating the effect of repeatedly reversible changes in extracellular matrix mechanics on cell behaviors. STATEMENT OF SIGNIFICANCE: : Since the mechanical properties of native extracellular matrix (ECM) change over time during development, healing and homeostatic processes, it may be valuable to have the capacity to dynamically control the mechanics of biomaterials used in tissue engineering and regenerative medicine applications to better mimic this behavior. Unlike previously reported biomaterials whose mechanical properties can be changed by the user only a limited number of times, this system provides the capacity to induce unlimited alterations to the mechanical properties of an engineered ECM for 3D cell culture. This study presents a strategy for on-demand dynamic and reversible control of materials' mechanics by single and dual-crosslinking mechanisms using oxidized and methacrylated alginates. By demonstrating direct changes in encapsulated human mesenchymal stem cell morphology, proliferation and chondrogenic differentiation in response to multiple different dynamic changes in hydrogel mechanics, we have established a repeatedly reversible 3D cellular mechanosensing system. This system provides a powerful platform tool with a wide range of stiffness tunability to investigate the role of dynamic mechanics on cellular mechanosensing and behavioral responses.
天然细胞外基质的力学特性在细胞发育、愈合和体内平衡过程中起着关键的调节作用。由于这些特性会随着时间的推移而改变,因此在组织工程策略中动态改变工程水凝胶的力学特性,以更好地模仿天然细胞外基质的动态力学行为,可能是有价值的。然而,水凝胶力学的原位反复可逆动态调谐仍然是有限的。在这项研究中,我们设计了一个具有可逆动力学力学的水凝胶系统,使用双交联海藻酸盐水凝胶。可逆机械信号对动态可调水凝胶中被封装干细胞的影响已经得到证实。水凝胶的原位硬化减少了细胞的扩散和增殖,随后水凝胶的软化使细胞的扩散和增殖增加。水凝胶的硬化和软化以及由此产生的细胞反应是反复可逆的。这种水凝胶体系为研究细胞外基质力学反复可逆变化对细胞行为的影响提供了一个有希望的平台。由于天然细胞外基质(ECM)的力学特性在发育、愈合和体内平衡过程中会随着时间的推移而变化,因此,在组织工程和再生医学应用中,动态控制生物材料力学以更好地模仿这种行为的能力可能是有价值的。与先前报道的机械性能只能由用户有限次改变的生物材料不同,该系统提供了诱导3D细胞培养工程ECM机械性能无限改变的能力。本研究提出了一种利用氧化海藻酸盐和甲基丙烯酸盐通过单交联和双交联机制对材料力学进行按需动态和可逆控制的策略。通过证明被包裹的人间充质干细胞形态、增殖和软骨分化在水凝胶力学的多种不同动态变化下的直接变化,我们建立了一个重复可逆的3D细胞力学传感系统。该系统提供了一个强大的平台工具,具有广泛的刚度可调性,用于研究动态力学在细胞力学传感和行为反应中的作用。
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引用次数: 6
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EngRN: Engineering Design Process (Topic)
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