Materials Chemistry and Physics最新文献

英文中文

3D display of EPR data for a deeper investigation of bulk manganese compounds

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-10 DOI: 10.1016/j.matchemphys.2025.130527

Sebastien De Windt , Jérémie Auvergniot , Pierre-Etienne Cabelguen , Fabienne Gschwind , Katia Guérin , Marc Dubois

Numerous families of battery technologies have been developed in the scope of electrochemical energy storage, many of which include cathode active materials based on manganese. These materials or their precursors are strongly paramagnetic and often partially amorphous, which impedes the characterization of their bulk by means of XRD and NMR. Rightfully, electron paramagnetic resonance (EPR) stood for us as great ally when it came to lab's scale analysis as part of our work on the synthesis of bulk (lithium) manganese (oxy)fluorides. In this article, we share on our experience and methods regarding the practical application of EPR to materials chemistry. Accordingly, we provide a 3D display of EPR data to co-represent EPR key parameters {g-factor, ΔH_pp and absorption signal area}. Within the frame of bulk (lithium) manganese (oxy)fluorides, we found out that coupled analysis of these parameters empirically enables qualitative chemistry identification and quantitative titration of the identified phases provided pure references. We define the boundaries of validity of this display procedure both through theory description and extensive experimental control experiments. In addition, we provide a well-stocked database of EPR spectra and data for bulk (lithium) manganese oxides, fluorides and oxyfluorides including among others MnO, Mn₃O₄, Mn₂O₃, MnO₂, MnOOH, MnF₂, Mn₂F₅, MnF₃, MnF₄, MnOF, Li₂MnO₃ and Li₂MnF₆. We also provide practical application cases of the 3D display. By elaborating on the potency and limits of this method when applied to practical cases, we wish to extend the scope of EPR within the community of bulk materials chemistry.

{"title":"3D display of EPR data for a deeper investigation of bulk manganese compounds","authors":"Sebastien De Windt , Jérémie Auvergniot , Pierre-Etienne Cabelguen , Fabienne Gschwind , Katia Guérin , Marc Dubois","doi":"10.1016/j.matchemphys.2025.130527","DOIUrl":"10.1016/j.matchemphys.2025.130527","url":null,"abstract":"<div><div>Numerous families of battery technologies have been developed in the scope of electrochemical energy storage, many of which include cathode active materials based on manganese. These materials or their precursors are strongly paramagnetic and often partially amorphous, which impedes the characterization of their bulk by means of XRD and NMR. Rightfully, electron paramagnetic resonance (EPR) stood for us as great ally when it came to lab's scale analysis as part of our work on the synthesis of bulk (lithium) manganese (oxy)fluorides. In this article, we share on our experience and methods regarding the practical application of EPR to materials chemistry. Accordingly, we provide a 3D display of EPR data to co-represent EPR key parameters {g-factor, ΔH<sub>pp</sub> and absorption signal area}. Within the frame of bulk (lithium) manganese (oxy)fluorides, we found out that coupled analysis of these parameters empirically enables qualitative chemistry identification and quantitative titration of the identified phases provided pure references. We define the boundaries of validity of this display procedure both through theory description and extensive experimental control experiments. In addition, we provide a well-stocked database of EPR spectra and data for bulk (lithium) manganese oxides, fluorides and oxyfluorides including among others MnO, Mn<sub>3</sub>O<sub>4</sub>, Mn<sub>2</sub>O<sub>3</sub>, MnO<sub>2</sub>, MnOOH, MnF<sub>2</sub>, Mn<sub>2</sub>F<sub>5</sub>, MnF<sub>3</sub>, MnF<sub>4</sub>, MnOF, Li<sub>2</sub>MnO<sub>3</sub> and Li<sub>2</sub>MnF<sub>6</sub>. We also provide practical application cases of the 3D display. By elaborating on the potency and limits of this method when applied to practical cases, we wish to extend the scope of EPR within the community of bulk materials chemistry.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"335 ","pages":"Article 130527"},"PeriodicalIF":4.3,"publicationDate":"2025-02-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143419356","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

A combined experimental and computational studies on thiophene adsorption from liquid fuels over ZIF-67@ZnFe LDH composites

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-08 DOI: 10.1016/j.matchemphys.2025.130499

Esraa A. Mansour , Mohamed Taha , Rehab K. Mahmoud , Nabila Shehata , Reda M. Abdelhameed

Nowadays, sulfur compounds (e.g., thiophene) in liquid fuels are increasingly recognized as a major source of air pollution, making fuel purification a top priority. A new composite composed of metal-organic framework (ZIF-67) and ZnFe(4:1)-layer double hydroxide (ZnFe LDH) materials was synthesized at room temperature with varying weight ratios of ZIF-67 (20, 40, and 60 wt %) for the removal of thiophene from a model fuel (n-heptane). The characterization techniques (XRD, SEM, TEM, FTIR, and BET) confirmed the successful synthesis of the composite materials. The adsorptive desulfurization performance of the ZIF-67@ZnFe LDH composites was compared with ZIF-67 and ZnFe-LDH via adsorption batch processes. The experimental adsorption data were tested using isotherm and kinetic models to know the adsorption process. The composite material (40 % ZIF-67@LDH) appeared a significantly greater adsorption capacity (395.4 mg/g), exceeding that of the two parent materials (ZnFe-LDH and ZIF-67) by (2.5 and 1.6 times), respectively. Monte Carlo simulation was employed to identify the most favorable adsorption sites for thiophene on ZIF-67 and Zn–Fe LDH. Our results suggest that the combination of ZIF-67 and ZnFe LDH in the composite material has a synergistic effect, leading to a remarkable enhancement in adsorption performance. The ZIF-67, with its large pore volume and high surface area, provides a high capacity for thiophene adsorption. While the LDH offers abundant and more favorable interaction sites with higher adsorption energy for thiophene. The 40 % ZIF-67@LDH composite exhibited promising reusability, maintaining its effectiveness for at least four consecutive adsorption-desorption cycles. This suggests its potential as a low cost, efficient and sustainable solution for thiophene removal.

{"title":"A combined experimental and computational studies on thiophene adsorption from liquid fuels over ZIF-67@ZnFe LDH composites","authors":"Esraa A. Mansour , Mohamed Taha , Rehab K. Mahmoud , Nabila Shehata , Reda M. Abdelhameed","doi":"10.1016/j.matchemphys.2025.130499","DOIUrl":"10.1016/j.matchemphys.2025.130499","url":null,"abstract":"<div><div>Nowadays, sulfur compounds (e.g., thiophene) in liquid fuels are increasingly recognized as a major source of air pollution, making fuel purification a top priority. A new composite composed of metal-organic framework (ZIF-67) and ZnFe(4:1)-layer double hydroxide (ZnFe LDH) materials was synthesized at room temperature with varying weight ratios of ZIF-67 (20, 40, and 60 <em>wt</em> %) for the removal of thiophene from a model fuel (<em>n</em>-heptane). The characterization techniques (XRD, SEM, TEM, FTIR, and BET) confirmed the successful synthesis of the composite materials. The adsorptive desulfurization performance of the ZIF-67@ZnFe LDH composites was compared with ZIF-67 and ZnFe-LDH via adsorption batch processes. The experimental adsorption data were tested using isotherm and kinetic models to know the adsorption process. The composite material (40 % ZIF-67@LDH) appeared a significantly greater adsorption capacity (395.4 mg/g), exceeding that of the two parent materials (ZnFe-LDH and ZIF-67) by (2.5 and 1.6 times), respectively. Monte Carlo simulation was employed to identify the most favorable adsorption sites for thiophene on ZIF-67 and Zn–Fe LDH. Our results suggest that the combination of ZIF-67 and ZnFe LDH in the composite material has a synergistic effect, leading to a remarkable enhancement in adsorption performance. The ZIF-67, with its large pore volume and high surface area, provides a high capacity for thiophene adsorption. While the LDH offers abundant and more favorable interaction sites with higher adsorption energy for thiophene. The 40 % ZIF-67@LDH composite exhibited promising reusability, maintaining its effectiveness for at least four consecutive adsorption-desorption cycles. This suggests its potential as a low cost, efficient and sustainable solution for thiophene removal.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"334 ","pages":"Article 130499"},"PeriodicalIF":4.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143372411","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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-phase transformations and evolution of defect structure under thermal influence and hydrogenation of Cr-coated E110 zirconium alloy: Experimental research and first-principal calculations

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-08 DOI: 10.1016/j.matchemphys.2025.130494

Viktor N. Kudiiarov, Mark A. Kruglyakov, Anton D. Lomygin, Roman S. Laptev, Andrei V. Tereshchenko, Ivan A. Ushakov, Leonid A. Svyatkin, Dmitrii B. Vrublevskii

This work is aimed at studying the peculiarities of structural-phase transformations and defect structure evolution in samples of Zr1%Nb zirconium alloy with and without chromium coating. As a result of ex situ and in situ study of thermal and hydrogen impact processes, it was found that chromium coating on zirconium alloy Zr1%Nb contributes to the reduction of hydrogen absorption rate, which is 1.8 less compared to the material without protective coating. It is established that in the process of hydrogenation of zirconium alloy with chromium coating hydrogen diffuses into the volume of the material and is evenly distributed through the thickness of the sample which indicates the excellent protective qualities of this coating. A gradient of hydrogen distribution is observed in the volume of material without chromium coating after hydrogenation. It has been shown that the increase in hydrogen resistance of zirconium alloy with chromium coatings is in additional due to the presence of an incoherent interface and defects in its vicinity. Positron spectroscopy has shown that, in the case of chromium-coated zirconium materials after thermal treatment and hydrogenation, hydrogen is mainly localized at the Zr/Cr interface. Ex situ methods have determined that thermal and hydrogen impact results in the accumulation of dislocation-type defects in zirconium alloy due to the formation of hydrides.

{"title":"Structural-phase transformations and evolution of defect structure under thermal influence and hydrogenation of Cr-coated E110 zirconium alloy: Experimental research and first-principal calculations","authors":"Viktor N. Kudiiarov, Mark A. Kruglyakov, Anton D. Lomygin, Roman S. Laptev, Andrei V. Tereshchenko, Ivan A. Ushakov, Leonid A. Svyatkin, Dmitrii B. Vrublevskii","doi":"10.1016/j.matchemphys.2025.130494","DOIUrl":"10.1016/j.matchemphys.2025.130494","url":null,"abstract":"<div><div>This work is aimed at studying the peculiarities of structural-phase transformations and defect structure evolution in samples of Zr1%Nb zirconium alloy with and without chromium coating. As a result of ex situ and <em>in situ</em> study of thermal and hydrogen impact processes, it was found that chromium coating on zirconium alloy Zr1%Nb contributes to the reduction of hydrogen absorption rate, which is 1.8 less compared to the material without protective coating. It is established that in the process of hydrogenation of zirconium alloy with chromium coating hydrogen diffuses into the volume of the material and is evenly distributed through the thickness of the sample which indicates the excellent protective qualities of this coating. A gradient of hydrogen distribution is observed in the volume of material without chromium coating after hydrogenation. It has been shown that the increase in hydrogen resistance of zirconium alloy with chromium coatings is in additional due to the presence of an incoherent interface and defects in its vicinity. Positron spectroscopy has shown that, in the case of chromium-coated zirconium materials after thermal treatment and hydrogenation, hydrogen is mainly localized at the Zr/Cr interface. Ex situ methods have determined that thermal and hydrogen impact results in the accumulation of dislocation-type defects in zirconium alloy due to the formation of hydrides.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"335 ","pages":"Article 130494"},"PeriodicalIF":4.3,"publicationDate":"2025-02-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418839","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Optimizing low-k SiCOH films deposited by PECVD with a novel C6H16OSi precursor: Impact of oxygen/carbon ratio on film properties

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130510

Sangwoo Lee , Jaejin Hwang , Joonbong Lee , Hyunbin Chung , Dae Haa Ryu , Heeseo Yun , In Gyu Choi , Hyojun Jung , Kwanwoo Lee , Sanghak Yeo , Sungwoo Lee , Jaeyoung Yang , Ho Jung Jeon , You Seung Rim , Jaekwang Lee , Taekjib Choi

The advancement of ultra-large-scale integration (ULSI) technology has significantly improved semiconductor performance through the miniaturization of chip feature sizes. However, this scaling has led to increased resistance-capacitance (RC) delays in back end of line (BEOL) processes. To mitigate these issues, the semiconductor industry has transitioned from silicon dioxide (SiO₂) to low-k dielectric materials such as organosilicate glass (SiCOH). This study investigates the deposition of SiCOH films using plasma-enhanced chemical vapor deposition (PECVD) with a novel precursor, C₆H₁₆OSi, focusing on the impact of the oxygen/carbon (O/C) ratio on film properties. Fourier-transform infrared (FT-IR) spectroscopy confirms the presence of various hydrocarbon and organosilicon bonds including C–H_x (3100–2800 cm⁻¹), Si–CH₃ (1260 cm⁻¹), and Si(CH₃)_x (775, 805, 845 cm⁻¹) as well as the Si–O–Si asymmetric stretching band at 1250–950 cm⁻¹. Systematic deconvolution of these peaks reveals how increasing O/C shifts the balance between siloxane suboxide, network, and cage structures, alongside changes in Si–(CH₃)_x and C–H_x contributions. X-ray photoelectron spectroscopy (XPS) analysis corroborates these trends, showing that increased O₂ flow enhances the deposition rate and lowers the refractive index. Mechanical tests further indicate that hardness and elastic modulus follow similar tendencies. Computational simulations further demonstrate that higher carbon content leads to the formation of CH₃ bonds, which increase free volume, reduce density, and lower the dielectric constant. These findings highlight the potential of this novel precursor to produce SiCOH films with enhanced electrical, mechanical, and thermal properties for next-generation BEOL applications.

{"title":"Optimizing low-k SiCOH films deposited by PECVD with a novel C6H16OSi precursor: Impact of oxygen/carbon ratio on film properties","authors":"Sangwoo Lee , Jaejin Hwang , Joonbong Lee , Hyunbin Chung , Dae Haa Ryu , Heeseo Yun , In Gyu Choi , Hyojun Jung , Kwanwoo Lee , Sanghak Yeo , Sungwoo Lee , Jaeyoung Yang , Ho Jung Jeon , You Seung Rim , Jaekwang Lee , Taekjib Choi","doi":"10.1016/j.matchemphys.2025.130510","DOIUrl":"10.1016/j.matchemphys.2025.130510","url":null,"abstract":"<div><div>The advancement of ultra-large-scale integration (ULSI) technology has significantly improved semiconductor performance through the miniaturization of chip feature sizes. However, this scaling has led to increased resistance-capacitance (RC) delays in back end of line (BEOL) processes. To mitigate these issues, the semiconductor industry has transitioned from silicon dioxide (SiO₂) to low-k dielectric materials such as organosilicate glass (SiCOH). This study investigates the deposition of SiCOH films using plasma-enhanced chemical vapor deposition (PECVD) with a novel precursor, C<sub>6</sub>H<sub>16</sub>OSi, focusing on the impact of the oxygen/carbon (O/C) ratio on film properties. Fourier-transform infrared (FT-IR) spectroscopy confirms the presence of various hydrocarbon and organosilicon bonds including C–H<sub>x</sub> (3100–2800 cm<sup>−1</sup>), Si–CH<sub>3</sub> (1260 cm<sup>−1</sup>), and Si(CH<sub>3</sub>)<sub>x</sub> (775, 805, 845 cm<sup>−1</sup>) as well as the Si–O–Si asymmetric stretching band at 1250–950 cm<sup>−1</sup>. Systematic deconvolution of these peaks reveals how increasing O/C shifts the balance between siloxane suboxide, network, and cage structures, alongside changes in Si–(CH<sub>3</sub>)<sub>x</sub> and C–H<sub>x</sub> contributions. X-ray photoelectron spectroscopy (XPS) analysis corroborates these trends, showing that increased O<sub>2</sub> flow enhances the deposition rate and lowers the refractive index. Mechanical tests further indicate that hardness and elastic modulus follow similar tendencies. Computational simulations further demonstrate that higher carbon content leads to the formation of CH<sub>3</sub> bonds, which increase free volume, reduce density, and lower the dielectric constant. These findings highlight the potential of this novel precursor to produce SiCOH films with enhanced electrical, mechanical, and thermal properties for next-generation BEOL applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"334 ","pages":"Article 130510"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143377014","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

AA5083/ZrO2–SiO2 hybrid surface nanocomposite by friction stir processing, characterization of microstructure and tribological behaviour

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130491

Amritava Sarkar , P.S. Robi , A. Srinivasan

Friction Stir Processing (FSP) was performed to create a composite layer of ZrO₂ + SiO₂ nanoparticles on the surface of the AA5083 alloy plate under different process conditions. The FSP process was carried out by varying the tool traverse speed from 20 to 60 mm/min and a number of tool passes (1 and 2) at a constant tool rotational speed of 1200 rpm. The microstructure of the composite layer was investigated and its mechanical properties, viz, microhardness and wear behaviour were studied and compared with those of the base alloy. Investigation of microstructure revealed ZrO₂ + SiO₂ nanoparticles embedded up to an average depth of 300 μm below the top surface. Grain size refinement and increased homogeneity in reinforcement distribution were the outcomes of multi-pass FSP. A composite layer with consistent hardness was obtained via two-pass FSP. The hardness of the surface nanocomposite was found to be 33 % higher than that of the base alloy. The surface composite showed improved wear resistance. The composite layer exhibited a reduction of 46 % in the coefficient of friction and a 35 % reduction in the specific wear rate compared to the base alloy. The primary reasons for the observed increase in surface hardness and wear resistance are strengthening due to grain refinement, the presence of hard secondary phases and the quick formation of a passive layer at the surface.

{"title":"AA5083/ZrO2–SiO2 hybrid surface nanocomposite by friction stir processing, characterization of microstructure and tribological behaviour","authors":"Amritava Sarkar , P.S. Robi , A. Srinivasan","doi":"10.1016/j.matchemphys.2025.130491","DOIUrl":"10.1016/j.matchemphys.2025.130491","url":null,"abstract":"<div><div>Friction Stir Processing (FSP) was performed to create a composite layer of ZrO<sub>2</sub> + SiO<sub>2</sub> nanoparticles on the surface of the AA5083 alloy plate under different process conditions. The FSP process was carried out by varying the tool traverse speed from 20 to 60 mm/min and a number of tool passes (1 and 2) at a constant tool rotational speed of 1200 rpm. The microstructure of the composite layer was investigated and its mechanical properties, viz, microhardness and wear behaviour were studied and compared with those of the base alloy. Investigation of microstructure revealed ZrO<sub>2</sub> + SiO<sub>2</sub> nanoparticles embedded up to an average depth of 300 μm below the top surface. Grain size refinement and increased homogeneity in reinforcement distribution were the outcomes of multi-pass FSP. A composite layer with consistent hardness was obtained via two-pass FSP. The hardness of the surface nanocomposite was found to be 33 % higher than that of the base alloy. The surface composite showed improved wear resistance. The composite layer exhibited a reduction of 46 % in the coefficient of friction and a 35 % reduction in the specific wear rate compared to the base alloy. The primary reasons for the observed increase in surface hardness and wear resistance are strengthening due to grain refinement, the presence of hard secondary phases and the quick formation of a passive layer at the surface.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"335 ","pages":"Article 130491"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143403442","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

Alloying addition-dependent bonding mechanisms in ultrasonic welding of pure Mg and AZ31 alloy to steel

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130516

Yun-Ta Chung , Zehao Li , Jhe-Yu Lin

This study examines how Al presence in magnesium alloys affects the bonding mechanism at the magnesium/steel interface in ultrasonic welding (USW). At the pure magnesium/steel interface, clustered oxides disrupt direct metal-to-metal contact, impairing bond integrity. In contrast, the AZ31B Mg alloy/steel interface demonstrated the continuous formation of nanoscale Fe–Al intermetallic compounds (IMCs), facilitating a cohesive and integrated bond. The difference in bonding mechanism enhanced the peak interfacial strength, which nearly doubled from 954 N to 1794 N. This finding unveiled the critical role of Al in Mg to react with Fe in promoting the formation of IMC, strengthening the interface in the USW of Mg/steel joints.

引用次数: 0

Ultra-low doping of silver thin films with thorium: Detection beyond the limits of conventional methods 银薄膜的超低钍掺杂：超越传统方法极限的检测

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130515

Shachar Moskovich , Guy Heger , Lior Arazi , Eyal Yahel , Yuval Golan , Michael Shandalov

This study introduces a novel method for simulating internal radiation damage in thin films of FCC metals, utilizing small-volume electroless deposition to achieve controlled, homogenously distributed ultra-low concentrations of radioactive ²²⁸Th atoms within Ag films. We have explored the ²²⁸Th chemical state and location in the films and its effect on film morphology. The films were characterized using nuclear spectroscopy and autoradiography due to the sub-ppb to sub-ppm ²²⁸Th content, where conventional characterization methods fail due to their detection limit. We found that higher ²²⁸Th concentrations in the bath resulted, unexpectedly, in lower film activity. This study enhances our understanding of the role of Th in Ag thin film deposition and lays a foundation for future research on internal radiation damage in FCC metals, particularly focusing on the effects of recoil atoms in the films during α-emission events.

引用次数: 0

Sodium mesoxalate as pre-sodiation agent for sodium-ion capacitors

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130512

María Canal-Rodríguez , María Arnaiz, Silvia Martin, Bruno Correa, Devaraj Shanmukaraj, Jon Ajuria

Sodium ion capacitors promise to serve high energy density at high power while eliminating dependence on critical raw materials such as lithium. However, several major challenges, such as the low first coulombic efficiency originated by the use of disordered carbon anodes, need to be addressed. One strategy to overcome this problem is to incorporate a pre-sodiation agent into the system to avoid depleting the ions from the electrolyte during the first cycles. Different pre-sodiation agents have been tested so far, however an ideal solution has not been developed yet. In the present study, the use of sodium mesoxalate is evaluated as it is a non-toxic, sustainable and commercially available compound. Sodium mesoxalate is incorporated in the formulation of the activated carbon positive electrode. Nonetheless, as it is not a straightforward addition, the formulation and fabrication process of the electrode is herein tailored to obtain a good dispersion of the salt alongside the electrode, ensuring its complete decomposition during the first cycles. The irreversible oxidation of the pre-sodiation agent takes place at a potential of ca. 4.3 V vs. Na⁺/Na within a capacity output of 331 mAh g⁻¹ when integrated in an activated carbon towards its use as positive electrode in sodium ion capacitors technology.

{"title":"Sodium mesoxalate as pre-sodiation agent for sodium-ion capacitors","authors":"María Canal-Rodríguez , María Arnaiz, Silvia Martin, Bruno Correa, Devaraj Shanmukaraj, Jon Ajuria","doi":"10.1016/j.matchemphys.2025.130512","DOIUrl":"10.1016/j.matchemphys.2025.130512","url":null,"abstract":"<div><div>Sodium ion capacitors promise to serve high energy density at high power while eliminating dependence on critical raw materials such as lithium. However, several major challenges, such as the low first coulombic efficiency originated by the use of disordered carbon anodes, need to be addressed. One strategy to overcome this problem is to incorporate a pre-sodiation agent into the system to avoid depleting the ions from the electrolyte during the first cycles. Different pre-sodiation agents have been tested so far, however an ideal solution has not been developed yet. In the present study, the use of sodium mesoxalate is evaluated as it is a non-toxic, sustainable and commercially available compound. Sodium mesoxalate is incorporated in the formulation of the activated carbon positive electrode. Nonetheless, as it is not a straightforward addition, the formulation and fabrication process of the electrode is herein tailored to obtain a good dispersion of the salt alongside the electrode, ensuring its complete decomposition during the first cycles. The irreversible oxidation of the pre-sodiation agent takes place at a potential of ca. 4.3 V vs. Na<sup>+</sup>/Na within a capacity output of 331 mAh g<sup>−1</sup> when integrated in an activated carbon towards its use as positive electrode in sodium ion capacitors technology.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"335 ","pages":"Article 130512"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418835","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

引用次数: 0

Modulation of pore structure in SiC porous ceramics: Impact of SiC powder particle size and distribution span

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130504

Xinjian Ke , Jinhua Zhang , Qingqing Jin , Yu'e Ni , Jingran Wang , Hongdan Wu

According to particle packing theory, SiC porous ceramics with tailored porosity and pore dimensions can be fabricated by modifying the particle size and distribution range of SiC powder via the pressureless sintering method. The density of the green body formed under uniaxial pressure markedly diminishes with a reduction in particle packing density, while the apparent porosity of the SiC porous ceramics produced through high-temperature sintering significantly increases, resulting in a substantial enhancement of pure water flux. The increased span of SiC particle size distribution allows fine particles to efficiently occupy the interstices between larger particles, enhancing the densification of both the green and sintered bodies. Concurrently, the fine particles refine the pore size by filling larger voids; however, this results in a reduction of pure water flux. A reduction in particle size can lead to a drop in pore size of SiC porous ceramics when the particle size distribution range is comparable.

{"title":"Modulation of pore structure in SiC porous ceramics: Impact of SiC powder particle size and distribution span","authors":"Xinjian Ke , Jinhua Zhang , Qingqing Jin , Yu'e Ni , Jingran Wang , Hongdan Wu","doi":"10.1016/j.matchemphys.2025.130504","DOIUrl":"10.1016/j.matchemphys.2025.130504","url":null,"abstract":"<div><div>According to particle packing theory, SiC porous ceramics with tailored porosity and pore dimensions can be fabricated by modifying the particle size and distribution range of SiC powder via the pressureless sintering method. The density of the green body formed under uniaxial pressure markedly diminishes with a reduction in particle packing density, while the apparent porosity of the SiC porous ceramics produced through high-temperature sintering significantly increases, resulting in a substantial enhancement of pure water flux. The increased span of SiC particle size distribution allows fine particles to efficiently occupy the interstices between larger particles, enhancing the densification of both the green and sintered bodies. Concurrently, the fine particles refine the pore size by filling larger voids; however, this results in a reduction of pure water flux. A reduction in particle size can lead to a drop in pore size of SiC porous ceramics when the particle size distribution range is comparable.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"334 ","pages":"Article 130504"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143348264","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

First-principles investigation of plane faults and thermodynamics in BCC (TiZrHf)1-xMx (M=Nb, Mo, Ta) medium entropy alloys

IF 4.3 3区材料科学 Q2 MATERIALS SCIENCE, MULTIDISCIPLINARY

Materials Chemistry and Physics

Pub Date : 2025-02-07 DOI: 10.1016/j.matchemphys.2025.130498

Heng Luo , Zixiong Ruan , Touwen Fan , Yuanyuan Zhang , Te Hu , HongGe Yan

The newly developed BCC TiZrHf based multi-principal element alloys (MPEAs) can simultaneously guarantee high strength and good ductility. However, until now, the theoretical research on their stacking faults (SFs) and twins associated with the dislocation in plastic deformation have scarcely been studied due to their large computation amount and complexity, and thus the underlying mechanisms are still mysterious. In this work, we have investigated the effects of three types of substitution elements, namely, Nb, Mo and Ta, on the SF energy (SFE) curves of (110) plane of TiZrHf based medium entropy alloys (MEAs) along [001]ˎ [110] and [111] directions, twinning faults on (112) plane, based on the first-principles (FP) calculations in conjunction with the special quasi-random structures (SQS) method. With the increase of Nb, Ta and Mo concentrations, the unstable SFE γ_us along [001], [110] and [111] directions show a wavier increasing trend, and the effect of Mo is more pronounced. The boundary energy of the twins TS₁, TS₂ and TS₃ also show the wavier increasing tendency, and they are all larger than that of pure TiZrHf alloy. We have conducted an in-depth investigation into the thermodynamic properties of TiZrHf-based alloys doped with Nb, Ta, and Mo, owing to their exceptional high-temperature performance.

{"title":"First-principles investigation of plane faults and thermodynamics in BCC (TiZrHf)1-xMx (M=Nb, Mo, Ta) medium entropy alloys","authors":"Heng Luo , Zixiong Ruan , Touwen Fan , Yuanyuan Zhang , Te Hu , HongGe Yan","doi":"10.1016/j.matchemphys.2025.130498","DOIUrl":"10.1016/j.matchemphys.2025.130498","url":null,"abstract":"<div><div>The newly developed BCC TiZrHf based multi-principal element alloys (MPEAs) can simultaneously guarantee high strength and good ductility. However, until now, the theoretical research on their stacking faults (SFs) and twins associated with the dislocation in plastic deformation have scarcely been studied due to their large computation amount and complexity, and thus the underlying mechanisms are still mysterious. In this work, we have investigated the effects of three types of substitution elements, namely, Nb, Mo and Ta, on the SF energy (SFE) curves of (110) plane of TiZrHf based medium entropy alloys (MEAs) along [001]ˎ [110] and [111] directions, twinning faults on (112) plane, based on the first-principles (FP) calculations in conjunction with the special quasi-random structures (SQS) method. With the increase of Nb, Ta and Mo concentrations, the unstable SFE <em>γ</em><sub>us</sub> along [001], [110] and [111] directions show a wavier increasing trend, and the effect of Mo is more pronounced. The boundary energy of the twins TS<sub>1</sub>, TS<sub>2</sub> and TS<sub>3</sub> also show the wavier increasing tendency, and they are all larger than that of pure TiZrHf alloy. We have conducted an in-depth investigation into the thermodynamic properties of TiZrHf-based alloys doped with Nb, Ta, and Mo, owing to their exceptional high-temperature performance.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"335 ","pages":"Article 130498"},"PeriodicalIF":4.3,"publicationDate":"2025-02-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143418834","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"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

首页上一页

下一页尾页

类型

全部化学•材料生命科学医学物理工程技术环境•农林材料科学地球科学法学管理学化学环境科学与生态学计算机科学教育学经济学农林科学人文科学生物学数学物理与天体物理心理学综合性期刊其他工业工程理学历史学农学文学信息工程

数据库

全部 ACS Publications Elsevier ieeexplore Springer The Royal Society of Chemistry Wiley

期刊

Materials Chemistry and Physics

全部 Acc. Chem. Res. ACS Applied Bio Materials ACS Appl. Electron. Mater. ACS Appl. Energy Mater. ACS Appl. Mater. Interfaces ACS Appl. Nano Mater. ACS Appl. Polym. Mater. ACS BIOMATER-SCI ENG ACS Catal. ACS Cent. Sci. ACS Chem. Biol. ACS Chemical Health & Safety ACS Chem. Neurosci. ACS Comb. Sci. ACS Earth Space Chem. ACS Energy Lett. ACS Infect. Dis. ACS Macro Lett. ACS Mater. Lett. ACS Med. Chem. Lett. ACS Nano ACS Omega ACS Photonics ACS Sens. ACS Sustainable Chem. Eng. ACS Synth. Biol. Anal. Chem. BIOCHEMISTRY-US Bioconjugate Chem. BIOMACROMOLECULES Chem. Res. Toxicol. Chem. Rev. Chem. Mater. CRYST GROWTH DES ENERG FUEL Environ. Sci. Technol. Environ. Sci. Technol. Lett. Eur. J. Inorg. Chem. IND ENG CHEM RES Inorg. Chem. J. Agric. Food. Chem. J. Chem. Eng. Data J. Chem. Educ. J. Chem. Inf. Model. J. Chem. Theory Comput. J. Med. Chem. J. Nat. Prod. J PROTEOME RES J. Am. Chem. Soc. LANGMUIR MACROMOLECULES Mol. Pharmaceutics Nano Lett. Org. Lett. ORG PROCESS RES DEV ORGANOMETALLICS J. Org. Chem. J. Phys. Chem. J. Phys. Chem. A J. Phys. Chem. B J. Phys. Chem. C J. Phys. Chem. Lett. Analyst Anal. Methods Biomater. Sci. Catal. Sci. Technol. Chem. Commun. Chem. Soc. Rev. CHEM EDUC RES PRACT CRYSTENGCOMM Dalton Trans. Energy Environ. Sci. ENVIRON SCI-NANO ENVIRON SCI-PROC IMP ENVIRON SCI-WAT RES Faraday Discuss. Food Funct. Green Chem. Inorg. Chem. Front. Integr. Biol. J. Anal. At. Spectrom. J. Mater. Chem. A J. Mater. Chem. B J. Mater. Chem. C Lab Chip Mater. Chem. Front. Mater. Horiz. MEDCHEMCOMM Metallomics Mol. Biosyst. Mol. Syst. Des. Eng. Nanoscale Nanoscale Horiz. Nat. Prod. Rep. New J. Chem. Org. Biomol. Chem. Org. Chem. Front. PHOTOCH PHOTOBIO SCI PCCP Polym. Chem.

﹀