Bulletin of Materials Science最新文献

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Electrocatalytic behaviour of Co–Fe–Ni–Cr–V–Zr eutectic high entropy alloy Co-Fe-Ni-Cr-V-Zr共晶高熵合金的电催化行为
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-27 DOI: 10.1007/s12034-024-03367-1
Girish Khanna Raja Mohan, Mayank K Singh, Dhirendra Kumar Rai, Sumanta Samal
{"title":"Electrocatalytic behaviour of Co–Fe–Ni–Cr–V–Zr eutectic high entropy alloy","authors":"Girish Khanna Raja Mohan,&nbsp;Mayank K Singh,&nbsp;Dhirendra Kumar Rai,&nbsp;Sumanta Samal","doi":"10.1007/s12034-024-03367-1","DOIUrl":"10.1007/s12034-024-03367-1","url":null,"abstract":"<div><p>The electrocatalytic behaviour of bulk eutectic high entropy alloys (EHEAs) has rarely been explored despite possessing large electrocatalytic active sites. In this work, bulk EHEA has been investigated as an electrocatalyst considering hydrogen evolution reaction (HER) and oxygen evolution reaction (OER). The results depict good kinetic behaviour, evidenced by a low Tafel slope of 251 mV dec<sup>−1</sup> and an overpotential of −0.415 V to achieve −0.01 A cm<sup>−2</sup> for HER. Similarly, for OER, a low Tafel slope of 115 mV dec<sup>−1</sup> and overpotential of 1.5879 V to achieve 0.01 A cm<sup>−2</sup>, with good long-term electrolysis stability for 24 h are achieved. The electrochemically active surface area of EHEA catalyst for both HER and OER is 0.033 and 0.0727 cm<sup>2</sup>, respectively.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889935","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Synthesis of Fe90Nb10 via wet mechanical milling method and its structural, magnetic and thermal characterization 湿法机械铣削法合成Fe90Nb10及其结构、磁性和热表征
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-27 DOI: 10.1007/s12034-024-03372-4
Ali Hafs, Toufik Hafs, Djamel Berdjane, Amel Bendjama, Nesrine Hasnaoui
{"title":"Synthesis of Fe90Nb10 via wet mechanical milling method and its structural, magnetic and thermal characterization","authors":"Ali Hafs,&nbsp;Toufik Hafs,&nbsp;Djamel Berdjane,&nbsp;Amel Bendjama,&nbsp;Nesrine Hasnaoui","doi":"10.1007/s12034-024-03372-4","DOIUrl":"10.1007/s12034-024-03372-4","url":null,"abstract":"<div><p>This study involves the synthesis of nanocrystalline Fe<sub>90</sub>Nb<sub>10</sub> (wt%) binary powders through the use of a high-energy planetary ball mill within an inert argon environment. The milling process was used to investigate changes in structure, morphology and magnetic properties. This was accomplished through the utilization of techniques such as X-ray diffraction (XRD) using the MAUD program, which is based on the Rietveld method, scanning electron microscopy (SEM), energy-dispersive X-ray (EDX) and vibrating sample magnetometry. From the XRD analysis, it was observed that a disordered solid solution of αFe(Nb) with a body-centred cubic (bcc) crystal structure formed after 12 h of milling. Interestingly, the analysis also indicated that the average crystallite size 〈<i>D</i>〉 within this αFe(Nb) solid solution was remarkably small, measuring a mere 13.15 nm. Furthermore, the ultimate lattice strain 〈<i>σ</i><sup>2</sup>〉<sup>1/2</sup> was quantified at 1.08%. It is worth noting that the lattice parameter underwent a rapid and substantial increase, peaking at 0.2879 nm after 36 h of milling. The SEM analyses revealed the development of diverse morphologies at different milling stages. The elemental maps of Fe and Nb done with EDX experiments confirmed the results found by XRD about the evolution of the alloy formation. The changes in saturation magnetization (<i>M</i><sub>s</sub>), coercive field (<i>H</i><sub>c</sub>), remanent magnetization (<i>M</i><sub>r</sub>) and squareness ratio (<i>M</i><sub>r</sub>/<i>M</i><sub>s</sub>) were investigated in relation to microstructural modifications during the milling process. Annealing Fe<sub>90</sub>Nb<sub>10</sub> (wt%) samples promotes the formation of a homogeneous solid solution and increases coercivity.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889769","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Influence of residual stress on corrosion and mechanical properties of silicon carbide-reinforced nickel–tungsten coatings 残余应力对碳化硅增强镍钨镀层腐蚀及力学性能的影响
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-27 DOI: 10.1007/s12034-024-03369-z
Swarnima Singh, Anup Kumar Keshri, Sisir Mantry
{"title":"Influence of residual stress on corrosion and mechanical properties of silicon carbide-reinforced nickel–tungsten coatings","authors":"Swarnima Singh,&nbsp;Anup Kumar Keshri,&nbsp;Sisir Mantry","doi":"10.1007/s12034-024-03369-z","DOIUrl":"10.1007/s12034-024-03369-z","url":null,"abstract":"<div><p>Nickel–tungsten (Ni–W) coatings reinforced with silicon carbide (SiC) were successfully produced on a steel substrate using the pulse electrodeposition method (PED). Influence of SiC addition on phases, crystallite size, dislocation density, residual stress, mechanical properties and corrosion resistance of the coating were investigated. Field emission scanning electron microscopy (FESEM) images revealed a refinement in the coating’s surface morphology and distribution of SiC particles. Higher residual stress observed in the as-deposited Ni–W coating was attributed to hydrogen dissolution into the coating, leading to lattice expansion, with the subsequent release of hydrogen, contributing to this stress. Addition of SiC to the Ni–W coating resulted in improvements in hardness and bonding strength by ~23% and ~184%, respectively. Moreover, the addition of SiC to Ni–W coating led to a reduction in the coefficient of friction by about ~34% compared to Ni–W coating. Corrosion properties were evaluated using an immersion test in a 3.5 wt.% NaCl solution. The Ni–W–SiC composite coating exhibited significantly higher corrosion resistance, with ~67% decrease in corrosion rate compared to Ni–W coating. This enhanced corrosion resistance was linked to the grain refinement induced by SiC, which restricted the penetration of corrosive ions onto the substrate. Furthermore, the formation of a continuous barrier layer composed of SiO<sub>2</sub>, contributed to the improved corrosion resistance.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Preparation of nesquehonite powder by solid-phase conversion of magnesite and its phase conversion mechanism 菱镁矿固相转化制备菱镁矿粉体及其相变机理
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-27 DOI: 10.1007/s12034-024-03368-0
YULIAN WANG, YIFAN ZHANG, TIANJIAO SHI, JIAYI LIU, QIHAO WANG, YIBIN ZHU, JUN ZHANG, ZHIGANG YUAN, JIN YAO, WANZHONG YIN
{"title":"Preparation of nesquehonite powder by solid-phase conversion of magnesite and its phase conversion mechanism","authors":"YULIAN WANG,&nbsp;YIFAN ZHANG,&nbsp;TIANJIAO SHI,&nbsp;JIAYI LIU,&nbsp;QIHAO WANG,&nbsp;YIBIN ZHU,&nbsp;JUN ZHANG,&nbsp;ZHIGANG YUAN,&nbsp;JIN YAO,&nbsp;WANZHONG YIN","doi":"10.1007/s12034-024-03368-0","DOIUrl":"10.1007/s12034-024-03368-0","url":null,"abstract":"<div><p>A novel and straightforward ion-catalysed magnesite solid-phase conversion method was used to prepare nesquehonite powder. Magnesite and slaked lime were used as raw materials and MgCl<sub>2</sub> was used as the catalyst. Magnesite could be directly converted to magnesium hydroxide by the solid-phase conversion method, and nesquehonite crystals were prepared by carbonisation and pyrolysis. The physical composition and microscopic morphology of the products were characterised by XRD and SEM, and the solid-phase conversion mechanism was analysed. The effect of catalyst type, solid-to-liquid ratio, hydration temperature, MgCl<sub>2</sub> addition and magnesite ore powder to slake lime mass ratio on the magnesium conversion rate was investigated. The rod-like nesquehonite crystals with good crystalline structures were obtained when the hydration temperature was 85°C, the solid-liquid ratio was 1:40, addition of MgCl<sub>2</sub> was 5%, magnesite ore powder to calcium hydroxide ratio was 1:2 and magnesium conversion rate reached 20.98%. The catalyst MgCl<sub>2</sub> could react with Ca(OH)<sub>2</sub> rapidly to form CaCl<sub>2</sub>, which improves the ionic strength in the bulk solution as an intermediate product. Consequently, the solubility of magnesite was improved due to the salt effect and the conversion rate of magnesium was further increased.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889833","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Structural, elastic, electronic and optical properties of some Ruddlesden–Popper compounds 一些Ruddlesden-Popper化合物的结构、弹性、电子和光学性质
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-27 DOI: 10.1007/s12034-024-03382-2
Sevket Simsek
{"title":"Structural, elastic, electronic and optical properties of some Ruddlesden–Popper compounds","authors":"Sevket Simsek","doi":"10.1007/s12034-024-03382-2","DOIUrl":"10.1007/s12034-024-03382-2","url":null,"abstract":"<div><p>The structural, elastic, electronic and optical properties of Ruddlesden–Popper-layered (Sr,Ca)<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> compounds in the paraelectric phase have been studied in detail using a first-principles method based on density functional theory. The results obtained from structural optimization demonstrate that they are consistent with existing experimental and theoretical results in the literature. To investigate the mechanical properties of the Sr<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> and Ca<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> compounds, second-order elastic constants were calculated. The obtained results confirm that the Sr<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> and Ca<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> compounds are mechanically stable. The polycrystalline elastic modulus, including bulk modulus (B), shear modulus (G), Young’s modulus (E) and Poisson’s ratio (ν), for both compounds was calculated using the obtained elastic constants. It was estimated from the calculated <span>({H}_{text{macro}})</span> and <span>({H}_{text{micro}})</span> hardness values that these compounds are medium-hard materials. Furthermore, both compounds were found to be elastically anisotropic and brittle materials. The electronic structure analysis indicates that the Sr<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> and Ca<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> compounds are semiconductor materials with indirect bandgaps of 2.92 and 2.89 eV, respectively. To determine their potential application areas in optoelectronic devices, the frequency-dependent complex dielectric function of the Sr<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> and Ca<sub>3</sub>Ti<sub>2</sub>O<sub>7</sub> compounds was calculated.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142889834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Recovery of lithium hydroxide from discarded lithium-ion batteries 从废弃锂离子电池中回收氢氧化锂
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-20 DOI: 10.1007/s12034-024-03356-4
Anoop S Kumar, K Ramaswamy, Dhvani B Purohit, Priyadarshini Bais, K Venkatesham, Neha Mohiuddin, S Rajesh Kumar, R Ratheesh, Ajay Kaushal
{"title":"Recovery of lithium hydroxide from discarded lithium-ion batteries","authors":"Anoop S Kumar,&nbsp;K Ramaswamy,&nbsp;Dhvani B Purohit,&nbsp;Priyadarshini Bais,&nbsp;K Venkatesham,&nbsp;Neha Mohiuddin,&nbsp;S Rajesh Kumar,&nbsp;R Ratheesh,&nbsp;Ajay Kaushal","doi":"10.1007/s12034-024-03356-4","DOIUrl":"10.1007/s12034-024-03356-4","url":null,"abstract":"<div><p>Recovery of lithium (Li) compounds from various Li resources is attracting attention due to the increased demand in Li-ion battery industry. Current work presents an innovative route for selective recovery of lithium content in the form of lithium hydroxide monohydrate (LiOH·H<sub>2</sub>O) from discarded LIBs. Lithium carbonate (Li<sub>2</sub>CO<sub>3</sub>) with purity &gt; 99% is recovered from black mass. The recovered Li<sub>2</sub>CO<sub>3</sub> is then crystallised to LiOH·H<sub>2</sub>O by using calcium hydroxide (Ca(OH)<sub>2</sub>) as the base. The method comprises of: (i) pre-treatment of LIB black mass powder; (ii) selective extraction of Li content from black mass; (iii) crystallisation and solid–liquid separation to recover LiOH·H<sub>2</sub>O as final recovered product. A total of 0.1933 wt.% impurities comprising of Ca, Al, Cu and Fe were detected in the recovered product. Elemental analysis at each processing step was carried out using inductively coupled plasma-optical emission spectroscopy. Structural properties of the recovered materials are analysed by using X-ray diffraction, field emission scanning electron microscopy. Fourier-transform infrared spectroscopy spectrum of recovered product was found consistent with the formation of LiOH·H<sub>2</sub>O. The LiOH·H<sub>2</sub>O is successfully recovered from discarded LIBs with purity of 99.8%, which finds its potential use as secondary raw material in battery manufacturing, Li-based high temperature grease manufacturing, carbon dioxide scrubbing in space craft and submarines, etc.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142859785","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Facile synthesis of MOF-derived Co9S8/Ni3S2/N-doped carbon composites for supercapacitors 轻松合成用于超级电容器的 MOF 衍生 Co9S8/Ni3S2/N 掺杂碳复合材料
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-20 DOI: 10.1007/s12034-024-03364-4
D Wei, Z F Zhou, H H Ma, W B Xu, F M Ren
{"title":"Facile synthesis of MOF-derived Co9S8/Ni3S2/N-doped carbon composites for supercapacitors","authors":"D Wei,&nbsp;Z F Zhou,&nbsp;H H Ma,&nbsp;W B Xu,&nbsp;F M Ren","doi":"10.1007/s12034-024-03364-4","DOIUrl":"10.1007/s12034-024-03364-4","url":null,"abstract":"<p>Transition metal sulphides derived from metal–organic frameworks (MOFs) have gained increasing attention as promising electrode materials for energy storage, owing to their elevated theoretical capacitance and exceptional electrochemical features. Herein, a simple dual organic ligand strategy and controllable pyrolysis treatment were used to prepare porous micro-rods Co<sub>9</sub>S<sub>8</sub>/Ni<sub>3</sub>S<sub>2</sub>/NC-T (T denotes for temperature) composite materials. Their structure and composition can be precisely controlled by adjusting the pyrolysis temperature. Co<sub>9</sub>S<sub>8</sub>/Ni<sub>3</sub>S<sub>2</sub>/NC-T composite materials possess rich pore structures, unique three-dimensional carbon conductive networks and synergistic effects of Co<sub>9</sub>S<sub>8</sub> and Ni<sub>3</sub>S<sub>2</sub>. Experimental results of cyclic voltammetry revealed that the bimetal sulphides in Co<sub>9</sub>S<sub>8</sub>/Ni<sub>3</sub>S<sub>2</sub>/NC-T can provide substantial redox pseudocapacitance for electrochemical reactions. Electrochemical tests indicated that the optimal carbonization temperature was 700°C, and the Co<sub>9</sub>S<sub>8</sub>/Ni<sub>3</sub>S<sub>2</sub>/NC-700 electrode material has the highest specific capacity of 2288 F g<sup>−1</sup> at a current density of 1 A g<sup>−1</sup> and an excellent rate capability with retention of about 61.2% at a current density of 10 A g<sup>−1</sup>. This study provides methodological guidance for the rational composition control and unique structure of MOF-derived materials for supercapacitors.</p>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142859787","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Correction: Design and development of solidly mounted bulk acoustic wave resonator (SMR)-based ammonia gas sensor 修正:基于固体体声波谐振器(SMR)的氨气传感器的设计与开发
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-20 DOI: 10.1007/s12034-024-03380-4
Vinita, Jitendra Singh
{"title":"Correction: Design and development of solidly mounted bulk acoustic wave resonator (SMR)-based ammonia gas sensor","authors":"Vinita,&nbsp;Jitendra Singh","doi":"10.1007/s12034-024-03380-4","DOIUrl":"10.1007/s12034-024-03380-4","url":null,"abstract":"","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142859651","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Development of SiO2 nanofibre fillers with low-thermal conductivity by regulating heat-treatment process 调节热处理工艺制备低导热SiO2纳米纤维填料
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-20 DOI: 10.1007/s12034-024-03366-2
YIFAN WU, YANGFAN PAN, JUNXIA GUO, YONGQIANG MENG, HONGJUN HUANG
{"title":"Development of SiO2 nanofibre fillers with low-thermal conductivity by regulating heat-treatment process","authors":"YIFAN WU,&nbsp;YANGFAN PAN,&nbsp;JUNXIA GUO,&nbsp;YONGQIANG MENG,&nbsp;HONGJUN HUANG","doi":"10.1007/s12034-024-03366-2","DOIUrl":"10.1007/s12034-024-03366-2","url":null,"abstract":"<div><p>Silicon dioxide (SiO<sub>2</sub>) is considered to be a promising material for thermal insulation. However, the application scenarios of insulation materials are limited, and how to enhance their practical application value has been an attractive research topic. In this work, SiO<sub>2</sub> nanofibres were prepared by the electrospinning technology. Effects of different heat-treatment parameters on SiO<sub>2</sub> crystal transformation, nanofibres’ diameter and thermal conductivity were investigated, and the thermal-insulation mechanism of SiO<sub>2</sub> nanofibres was further studied. Results of the study show that the heat-treatment process has a significant effect on nanofibre diameter, which affects thermal conductivity. When the heat-treatment temperature is 900°C, the heating rate is 8°C min<sup>−1</sup> and holding time is 2 h, the diameter of SiO<sub>2</sub> nanofibres is the finest, and thermal conductivity is the lowest (0.039 W mK<sup>−1</sup>). In addition, nanofibres is demonstrated as functional fillers of thermal-insulation coating, which exhibit excellent thermal insulation and mechanical properties. This study can provide a certain reference value for the development of new lightweight and functional thermal-insulation fillers.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-20","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142859786","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
The structural, mechanical, electronic, and optical properties of multiferroic LiCu2O2 under different pressures 不同压力下多铁性LiCu2O2的结构、机械、电子和光学性质
IF 1.9 4区 材料科学
Bulletin of Materials Science Pub Date : 2024-12-18 DOI: 10.1007/s12034-024-03365-3
Husnu Koc, Sevket Sİmsek, Amirullah M Mamedov, Ekmel Ozbay
{"title":"The structural, mechanical, electronic, and optical properties of multiferroic LiCu2O2 under different pressures","authors":"Husnu Koc,&nbsp;Sevket Sİmsek,&nbsp;Amirullah M Mamedov,&nbsp;Ekmel Ozbay","doi":"10.1007/s12034-024-03365-3","DOIUrl":"10.1007/s12034-024-03365-3","url":null,"abstract":"<div><p>In this work, the structural, mechanical, and electronic properties of LiCu<sub>2</sub>O<sub>2</sub> compound under different pressures were studied using the density functional theory. The spin-polarized generalized-gradient approximation has been used for modelling the exchange-correlation effects. In particular, the electronic structure under zero pressure was analysed using both conventional GGA-PBE and meta-GGA (mBJLDA) functional. The structural optimization was performed by using VASP-code, and the lattice parameters and magnetic moments were calculated. Bulk modulus, shear modulus, Young’s modulus, Poisson’s ratio, anisotropy factors, sound velocities, and Debye temperature were obtained from the calculated elastic constants for LiCu<sub>2</sub>O<sub>2</sub> compound. While the electronic band structures obtained from both functionals for spin up under zero pressure are semiconductor in nature, the electronic band structures obtained from PBE and mBJLDA functionals for spin down are narrow semiconductor and semiconductor, respectively. For the spin-up state, the E<sub>g</sub> value decreases linearly after 5 GPa, while the E<sub>g</sub> value increases linearly for the spin-down state. The real and imaginary parts of the dielectric function along the x, y, and z axes and the optical constants, such as the energy loss function, refractive index, reflectivity coefficient, and extinction coefficient are also calculated and presented.</p></div>","PeriodicalId":502,"journal":{"name":"Bulletin of Materials Science","volume":"48 1","pages":""},"PeriodicalIF":1.9,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142844830","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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