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First-principles modeling of molecular adsorption on an InSe monolayer InSe单层分子吸附的第一性原理模型
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-10-13 DOI: 10.1680/jemmr.22.00216
Xue Lei, Anatoly F Zatsepin
In this paper, it is demonstrated that the calculated physical adsorption energies, substrate–adsorbent distances and substrate distortions strongly depend on the size of the employed supercell and particularly on the type of optimization in the case of very flexible two-dimensional monolayers, such as indium (II) selenide (InSe). It has been established that calculations with optimization of only atomic positions and calculations with optimization of atomic positions and lattice parameters can give energies of different signs and values. In-plane (stretching and compression) and out-of-plane (ripple formation) distortions also lead to significant changes in the calculated adsorption energies. The influence of substrate flexibility and adsorption on the electronic structure and optical properties is also discussed.
在本文中,证明了计算出的物理吸附能、基质-吸附剂距离和基质变形在很大程度上取决于所使用的超级单体的大小,特别是在非常灵活的二维单层(如硒化铟(InSe))的情况下的优化类型。已经证明,仅对原子位置进行优化计算和对原子位置和晶格参数进行优化计算可以得到不同符号和数值的能量。面内(拉伸和压缩)和面外(波纹形成)变形也会导致计算出的吸附能发生显著变化。讨论了衬底柔韧性和吸附对电子结构和光学性能的影响。
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引用次数: 0
Deterioration law and mechanism of autoclaved aerated concrete under sulfate attack 硫酸盐侵蚀下蒸压加气混凝土劣化规律及机理
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-10-13 DOI: 10.1680/jemmr.23.00047
Haoran Wang, Rongsheng Xu, Lu Wei, Jian Lin, Dongping Wu
Autoclaved aerated concrete (AAC) is a lightweight porous material, which is widely used as wall material. However, the performance of AAC under sulfate attack is still unclear. Therefore, this experiment investigated the performance changes of AAC with different bulk densities in sodium sulfate solution. Meanwhile, the influence of B05 grade AAC under erosion by sodium sulfate, magnesium sulfate and ammonium sulfate solutions was studied separately, and the degradation degree of its performance in different concentrations of sodium sulfate solution was analyzed. Mass change, relative dynamic modulus of elasticity (E rd) and compressive strength, mineral phase and micromorphologies were investigated. The results revealed that E rd decreased more obviously with a higher bulk density class, but the variety of the compressive strength was inversed. Moreover, the performances of AAC samples degraded more significantly while they were exposed to sodium sulfate solution. With an increase in sulfate solution concentration, the performance of AAC deteriorated more seriously.
蒸压加气混凝土(AAC)是一种轻质多孔材料,被广泛用作墙体材料。然而,硫酸盐侵蚀下AAC的性能尚不清楚。因此,本实验研究了不同容重的AAC在硫酸钠溶液中的性能变化。同时,分别研究了硫酸钠、硫酸镁和硫酸铵溶液对B05级AAC的侵蚀影响,并分析了其性能在不同浓度硫酸钠溶液中的降解程度。研究了质量变化、相对动态弹性模量(E rd)和抗压强度、矿物相和微观形貌。结果表明,随着容重等级的增加,E - rd的降低更为明显,而抗压强度的变化则相反。此外,AAC样品暴露于硫酸钠溶液时,其性能下降更为明显。随着硫酸盐溶液浓度的增加,AAC的性能恶化更为严重。
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引用次数: 0
A risk-based decision making framework to analyze the properties of cobalt–chromium alloys 基于风险的钴铬合金性能分析决策框架
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-10-13 DOI: 10.1680/jemmr.22.00220
Hilal Singer, Tijen Över Özçelik
In this study, the properties of cobalt–chromium alloys are systematically prioritized to aid in the minimization of orthopedic implant failures and risks in biomedical applications. Within the model, six main groups (including a total of 31 properties) are defined: economic aspects, design and production properties, mechanical properties, physical properties, chemical properties and biological properties. A risk-based fuzzy decision making framework is proposed for prioritization. First, a risk-management decision matrix is created by employing interval type-2 fuzzy failure modes and effects analysis. Afterward, the properties of cobalt–chromium alloys are analyzed by utilizing interval type-2 fuzzy measurement of alternatives and ranking according to compromise solution. In the last phase, a prediction model is devised with an adaptive network fuzzy inference system to save computational time and effort and to enable the incorporation of new scientific results into the biomaterial evaluation process. The results of the current study demonstrate that compatibility, osseointegration, corrosion resistance, fatigue resistance and time-dependent deformation are the top five properties contributing to potential orthopedic implant failures and risks. Furthermore, the developed model produces very satisfactory results with acceptable deviations. Consequently, this study presents a new and reliable guide for the unbiased evaluation of cobalt–chromium alloys.
在这项研究中,钴铬合金的性能被系统地优先考虑,以帮助最大限度地减少骨科植入物失败和生物医学应用中的风险。在该模型中,定义了六个主要组(包括总共31个属性):经济方面、设计和生产属性、机械属性、物理属性、化学属性和生物属性。提出了一种基于风险的模糊优先级决策框架。首先,利用区间2型模糊失效模式和影响分析建立风险管理决策矩阵。然后,采用区间2型模糊替代测度法和折衷解排序法对钴铬合金的性能进行了分析。最后,采用自适应网络模糊推理系统设计预测模型,以节省计算时间和精力,并将新的科学成果纳入生物材料评估过程。目前的研究结果表明,相容性、骨整合性、耐腐蚀性、抗疲劳性和时间依赖性变形是导致骨科种植体潜在失败和风险的前五大特性。此外,所建立的模型在可接受的偏差范围内产生了非常令人满意的结果。因此,本研究为钴铬合金的公正评价提供了一种新的可靠的指导。
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引用次数: 0
Characterization of 3D-printed graphene-reinforced PLA scaffold for bone regeneration 3d打印石墨烯增强PLA骨再生支架的表征
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-10-04 DOI: 10.1680/jemmr.23.00048
Manoharan Karthic, Kunjan Chockalingam, Chandran Vignesh, K Jawaharlal Nagarajan
In orthopedic application, bone tissue engineering (BTE) is a novel treatment method for bone defects involving bone regeneration using an artificial supporting structure called scaffold. The aim of this work is to fabricate graphene-reinforced poly(lactic acid) (PLA/Gr) scaffolds with different pore shapes (circular, square and hexagonal) and different pore sizes (1000, 1500 and 2000 μm) using the fused deposition modeling process. The characteristics of the three-dimensionally (3D) printed PLA/Gr scaffolds were analyzed through Fourier transform infrared spectroscopy, thermogravimetric analysis, derivative thermogravimetry, scanning electron microscopy and energy-dispersive X-ray spectroscopy. The water contact angle measurement showed a hydrophilic surface (70 ± 2.7°) for scaffolds with a pore size of 1000 μm. Mechanical property studies showed that the scaffold with circular 1000 μm pores had a compressive strength of 18.53 ± 0.90 MPa, which was similar to the cancellous bone value. In addition, this study involved an examination of the in vitro bioactivity, water uptake and biodegradation characteristics of the scaffolds. The results reveal that the 3D-printed PLA/Gr scaffold featuring a circular pore shape with a pore size of 1000 μm exhibits great potential as an implant for BTE.
在骨科应用中,骨组织工程(BTE)是一种新的骨缺损治疗方法,涉及使用人工支撑结构支架进行骨再生。本工作的目的是利用熔融沉积建模工艺制备不同孔隙形状(圆形、方形和六边形)和不同孔径(1000、1500和2000 μm)的石墨烯增强聚乳酸(PLA/Gr)支架。通过傅里叶变换红外光谱、热重分析、导数热重分析、扫描电镜和能量色散x射线能谱分析三维打印PLA/Gr支架的特性。水接触角测量结果表明,孔径为1000 μm的支架表面亲水(70±2.7°)。力学性能研究表明,具有1000 μm圆形孔的支架抗压强度为18.53±0.90 MPa,与松质骨相近。此外,本研究还检测了支架的体外生物活性、吸水率和生物降解特性。结果表明,3d打印的孔径为1000 μm的圆形孔形态的PLA/Gr支架作为BTE植入物具有很大的潜力。
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引用次数: 0
Editorial: Renewable energy materials and manufacturing of metal materials 社论:可再生能源材料与金属材料制造
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-09-01 DOI: 10.1680/jemmr.2023.12.3.229
Hongbo Gu
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引用次数: 0
A novel bionic straw-filled concrete block: compression and heat transfer performance 一种新型仿生稻草填充混凝土砌块:压缩和传热性能
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-09-01 DOI: 10.1680/jemmr.22.00226
E. Elbashiry, N. Hao, Jinxiang Chen, Yiheng Song
To develop economical, environmentally friendly and lightweight building materials, a novel straw-filled bionic concrete hollow block (BCHB) was designed. Compression tests were conducted to determine the compressive strength of BCHB. Furthermore, the compressive and heat transfer properties of these blocks were investigated with finite element analysis, and the following results were observed. 1) The BCHB model did not easily experience local collapse, and instead, it mainly exhibited thin cracks due to shear failure, providing great cracking and collapse resistance, thereby resulting in excellent compressive performance. 2) By reducing the thickness of the short edges of the BCHB models, they exhibited great compressive and thermal insulation performance, making these the preferred BCHBs. 3) The BCHB presented herein is the simplest model of the beetle elytron plate. In contrast to a traditional hollow brick, the BCHB is proven to be a lightweight, fully enclosed brick (block) with a high hollow ratio and can be used as a new nonbearing wall material replacing the traditional type in building construction.
为了开发经济、环保、轻质的建筑材料,设计了一种新型的秸秆填充仿生混凝土空心砌块。进行压缩试验以确定BCHB的压缩强度。此外,通过有限元分析研究了这些砌块的压缩和传热性能,并观察到以下结果。1) BCHB模型不容易发生局部坍塌,相反,由于剪切破坏,它主要表现出薄裂纹,提供了良好的抗裂性和抗坍塌性,从而产生了优异的压缩性能。2) 通过减少BCHB模型的短边厚度,它们表现出良好的压缩和隔热性能,使其成为首选的BCHB。3) 本文提出的BCHB是甲虫elytron板的最简单模型。与传统的空心砖相比,BCHB被证明是一种重量轻、全封闭、中空率高的砖(块),可以作为一种新的非承重墙材料,取代传统类型的建筑施工。
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引用次数: 1
Synthesis and characterization of hybrid ternary Cd1-xFexS nanoparticles synthesized by chemical method 化学合成三元杂化Cd1-xFexS纳米粒子的合成与表征
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-09-01 DOI: 10.1680/jemmr.22.00143
James Peters, Murali Manoj Ganesan, Aravindkumar Sundaram, S. Dhanabalan, Lei Xue, R. Gopal, Rajesh Kumar Manavalan, J. S. Ponraj
This study details the synthesis of high quality Cd1-xFexSnanoparticles using a simple cost-effective chemical technique in the air atmosphere. The structural analysis revealed the presence of a cubic CdS lattice with a hexagonal FeS phase in Cd1-xFexS nanoparticles. XRD results showed that the FeCl3 dosages had a significant influence on the formation of ternary Cd1-xFexS nanoparticles. The morphological analysis indicates that the Cd1-xFexS nanoparticles have a spherical shape with a size of approximately 20 nm, while CdS nanoparticles have a size of approximately 12 nm. The optical characterization revealed that the bandgap of pristine CdS and Cd1-xFexS nanoparticles decreased with an increase in Fe content. The bandgap of Cd0.8Fe0.2S was slightly higher than that of CdS, while the bandgap of Cd0.6Fe0.4S and Cd0.4Fe0.6S nanoparticles were lower than that of CdS. The energy band structures of pristine CdS and Cd1-xFexS nanoparticles were calculated using density functional theory and were compared with experimental results. In summary, this work presents a detailed investigation of the structural and optical properties of Cd1-xFexS nanoparticles synthesized using a cost-effective chemical technique. The results demonstrate the potential application of these nanoparticles in various fields such as optoelectronics, energy harvesting, and catalysis.
本研究详细介绍了在大气中使用一种简单、经济的化学技术合成高质量的cd1 - xfxs纳米颗粒。结构分析表明,在Cd1-xFexS纳米颗粒中存在六方FeS相的立方CdS晶格。XRD结果表明,FeCl3的用量对三元Cd1-xFexS纳米颗粒的形成有显著影响。形貌分析表明,Cd1-xFexS纳米颗粒呈球形,尺寸约为20 nm,而CdS纳米颗粒尺寸约为12 nm。光学表征表明,原始CdS和Cd1-xFexS纳米颗粒的带隙随着Fe含量的增加而减小。Cd0.8Fe0.2S纳米粒子的带隙略高于CdS,而Cd0.6Fe0.4S和Cd0.4Fe0.6S纳米粒子的带隙低于CdS。利用密度泛函理论计算了原始CdS和Cd1-xFexS纳米粒子的能带结构,并与实验结果进行了比较。综上所述,本研究详细研究了采用高成本效益的化学技术合成的Cd1-xFexS纳米颗粒的结构和光学性质。结果表明,这些纳米颗粒在光电子学、能量收集和催化等各个领域具有潜在的应用前景。
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引用次数: 1
Tensile and microstructural behavior of gas tungsten arc welded electrolytic tough pitch copper joints 钨气弧焊电解韧距铜接头的拉伸和显微组织行为
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-09-01 DOI: 10.1680/jemmr.23.00012
Veeraswamy Amarnath, Palaniswamy Karuppusamy, C. Rajendran
Electrolytic Tough Pitch (ETP) copper is extensively used in the manufacturing of electrical machines and automobiles. Compared to other pure coppers, ETP copper has lower weldability. Therefore, this study analyzes the weldability of ETP copper using the Gas Tungsten Arc Welding (GTAW) process. GTAW can be performed using Constant Current (CC) and Pulsed Current (PC) modes. Consequently, the properties of the joints fabricated using both modes are compared and analyzed in this study. The results show that the joint efficiencies of GTAW-CC and GTAW-PC joints are 81% and 89%, respectively. The optimal heat input and pulsating action in pulsed current mode produce refined grains in the weld zone and heat-affected zone, resulting in higher joint efficiency.
电解韧性铜(ETP)广泛用于电机和汽车制造。与其他纯铜相比,ETP铜的可焊性较低。因此,本研究采用钨极气体保护焊(GTAW)工艺对ETP铜的可焊性进行了分析。GTAW可以使用恒流(CC)和脉冲电流(PC)模式进行。因此,本研究对两种模式下的接头性能进行了比较和分析。结果表明:GTAW-CC和GTAW-PC接头接头效率分别为81%和89%;在脉冲电流模式下,最优的热输入和脉动作用使焊缝区和热影响区晶粒细化,提高了接头效率。
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引用次数: 1
Fabrication process optimization and characterization of nHA-CNTs reinforced PEEK hybrid nanocomposite nHA-CNTs增强PEEK杂化纳米复合材料制备工艺优化及表征
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-09-01 DOI: 10.1680/jemmr.22.00018
Rajesh Kumar, Manjeet Kumar, Sandeep Kumar
Compression molding is the leading fabrication process for polymer composites. The settings of process parameters highly influence the mechanical properties of composites. This manuscript optimizes the ball mixing and compression molding process parameters for the fabrication of PEEK, multiwall carbon nanotubes, and nano-hydroxyapatite-based hybrid nanocomposite by the Taguchi method. The elastic modulus examined by the nanoindentation method of static mechanical analysis was taken as the output response variable. The optimum levels of mixing time, mold temperature, mold pressure, and holding time process parameters for maximum elastic modulus were found to be 90 minutes, 400 °C, 150 bar, and 15 minutes, respectively. The ‘Analysis of Variance’ technique analyzed that the mold temperature had the highest contribution (46.82%) in enhancing the elastic modulus to the largest value. The elastic modulus and hardness of PEEK-based hybrid nanocomposite with 30 wt.% nHA and 3 wt.% MWCNTs were observed to be 83% and 65% more than that of pure PEEK. The hydrophilicity of PEEK was improved with the reinforcement of nHA, attributed to the presence of oxygen-containing functional groups in the chemical structure of nHA.
压缩成型是聚合物复合材料的主要制造工艺。工艺参数的设置对复合材料的力学性能有很大影响。本文优化了用田口法制备PEEK、多壁碳纳米管和纳米羟基磷灰石基杂化纳米复合材料的球混合和模压工艺参数。采用静态力学分析的纳米压痕法检测的弹性模量作为输出响应变量。最大弹性模量的最佳混合时间、模具温度、模具压力和保温时间工艺参数分别为90分钟、400°C、150巴和15分钟。“方差分析”技术分析了模具温度对将弹性模量提高到最大值的贡献最大(46.82%)。30的PEEK基杂化纳米复合材料的弹性模量和硬度 wt.%nHA和3 观察到wt.%MWCNT比纯PEEK的MWCNT高83%和65%。PEEK的亲水性随着nHA的增强而提高,这归因于nHA的化学结构中存在含氧官能团。
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引用次数: 1
Effect of extrusion parameter on microstructure and mechanical properties of Mg-6Zn-1Mn-0.2Gd alloy 挤压参数对Mg-6Zn-1Mn-0.2Gd合金组织和力学性能的影响
IF 2.2 4区 材料科学 Q2 Physics and Astronomy Pub Date : 2023-09-01 DOI: 10.1680/jemmr.22.00191
Yang Zhao, Hang Li, X. Wei, Fangchao Zhao, Dingfei Zhang
Microstructure, dynamic recrystallization (DRX) behavior and texture evolution of as-extruded Mg-6Zn-1Mn-0.2Gd (ZMG610) alloy at different extrusion condition (extrusion ratio of 25 and 45, temperature of 350 °C and 400 °C) were investigated. As-cast ZMG610 alloy was mainly comprised of α-Mg matrix, Mg7Zn3 phase and Mg3Zn6Gd (I-phase), large number of I-phase particles remained in the matrix after homogenization treatment at 330 °C up to 24 h. As-extruded ZMG610 alloy exhibited a bimodal structure consisting of fine dynamically recrystallized grains with wide orientation spread and coarse un-dynamically recrystallized grains with strong basal texture. All as-extruded samples exhibited typical basal texture with basal plane of most grains paralleled to extrusion direction (ED). The lower texture intensity could be obtained through the increase of both extrusion ratio and temperature. Optimal mechanical properties (YS of 267 MPa, UTS of 360 MPa and EL of 14.2%) were obtained through the combination of low temperature (350 °C) and high extrusion ratio (45). Amelioration of mechanical properties highly depended on the synergistic effect of dynamically recrystallized grains, I-phase particles and texture.
研究了Mg-6Zn-1Mn-0.2Gd(ZMG610)合金在不同挤压条件(挤压比为25和45,温度为350°C和400°C)下的组织、动态再结晶(DRX)行为和织构演变。铸态ZMG610合金主要由α-Mg基体、Mg7Zn3相和Mg3Zn6Gd(I相)组成,在330°C至24°C的均匀化处理后,基体中残留了大量的I相颗粒 h.挤压态ZMG610合金表现出双峰结构,由具有宽取向扩展的精细动态再结晶晶粒和具有强基底织构的粗糙非动态再结晶颗粒组成。所有的挤压样品都表现出典型的基底织构,大多数晶粒的基面平行于挤压方向(ED)。通过提高挤压比和温度可以获得较低的织构强度。最佳机械性能(YS of 267 MPa,UTS为360 MPa和14.2%的EL)。力学性能的改善在很大程度上取决于动态再结晶晶粒、I相颗粒和织构的协同作用。
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引用次数: 1
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