Materials Chemistry and Physics最新文献_第3页

Effect of annealing treatment on mechanical and tribological properties of FeCrMnAl1·4Cu0.6 high-entropy alloy 退火处理对FeCrMnAl1·4Cu0.6高熵合金力学和摩擦学性能的影响

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-22 DOI: 10.1016/j.matchemphys.2025.131074

Li Feng , Xuan Fu , Kai Ma , Yanchun Zhao , Ruilong Liu , Yajun Ling , Xian Zhang

{"title":"Effect of annealing treatment on mechanical and tribological properties of FeCrMnAl1·4Cu0.6 high-entropy alloy","authors":"Li Feng , Xuan Fu , Kai Ma , Yanchun Zhao , Ruilong Liu , Yajun Ling , Xian Zhang","doi":"10.1016/j.matchemphys.2025.131074","DOIUrl":"10.1016/j.matchemphys.2025.131074","url":null,"abstract":"<div><div>The phase evolution, mechanical properties, and tribological behavior of FeCrMnAl<sub>1</sub><sub>·</sub><sub>4</sub>Cu<sub>0.6</sub> high-entropy alloy (HEA) were studied through thermal annealing within the temperature range of 300–1050 °C. Comprehensive characterization using XRD, SEM&EBSD, and property testing revealed microstructural transitions related to temperature. After annealing at 600 °C, the Vickers hardness reached its peak value of 533.6 HV, and the compressive strength reached a peak of 1108 MPa. Annealing at 1050 °C induced the proliferation of the FCC phase, with its volume fraction increasing from 12 % to 55 %, accompanied by grain coarsening mediated by recrystallization. This microstructural evolution led to an increase in the compressive strain rate from 9.2 % to 16 %. Simultaneously, the tribological properties were optimized, with the coefficient of friction decreasing from 0.42 to 0.34, and the wear rate reduced to 6.215 × 10<sup>−6</sup> mm<sup>3</sup>/(N·m).</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131074"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144148054","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}

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n-Octadecane/alginate composites of varying mannuronate/guluronate ratios 正十八烷/海藻酸盐复合材料的不同甘露醛酸/古卢醛酸比率

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-22 DOI: 10.1016/j.matchemphys.2025.131027

Seunghan Lee , Jonghyun Eun

{"title":"n-Octadecane/alginate composites of varying mannuronate/guluronate ratios","authors":"Seunghan Lee , Jonghyun Eun","doi":"10.1016/j.matchemphys.2025.131027","DOIUrl":"10.1016/j.matchemphys.2025.131027","url":null,"abstract":"<div><div><em>In situ</em> shape-stabilized n-octadecane and alginate composite is a promising system for regulating temperature in ambient atmospheres. This composite could be created by crosslinking through ion-exchange reactions in aqueous solutions, without a separate encapsulation process. This process does not require organic solvents and additional materials for the sheath to prevent leakage of molten phase change materials. The composite films were prepared with 20 wt% of n-octadecane in the alginate matrix. Mechanical properties such as tensile strength, strain, and dynamic abrasion of the composite were investigated using different alginates with varying molecular weights and fractions of mannuronate and guluronate. The composites with higher molecular weight alginates tend to have increased tensile strength and dynamic abrasion properties. The results of tensile strength were found to be from 20.56 MPa to 36.10 MPa as the molecular weight of alginate were changed from 156,558 g/mol to 616,961 g/mol. The strains of the composites increased after crosslinking and were correlated with the guluronate fraction ratio of the alginates. This study demonstrates that the fraction ratio of mannuronate and guluronate plays a role in changing the mechanical and morphological properties of the composite before and after crosslinking. Further studies will be conducted to identify more delicate changes in properties through modification of alginate matrix. The study could be guidelines for selecting alginates as matrix materials to fulfill their required functions.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131027"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144148050","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

Chitosan@MnO2-perlite composite for the adsorptive removal of Cr(VI) from water Chitosan@MnO2-perlite复合材料吸附去除水中的Cr（VI）

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-22 DOI: 10.1016/j.matchemphys.2025.131029

Rachid El Kaim Billah , Moonis Ali Khan , Lahoucine Bahsis , Byong-Hun Jeon , Tejaswini Rathi , Radhika Rajabhoj , Hyun-Jo Ahn , Ravin Jugade

{"title":"Chitosan@MnO2-perlite composite for the adsorptive removal of Cr(VI) from water","authors":"Rachid El Kaim Billah , Moonis Ali Khan , Lahoucine Bahsis , Byong-Hun Jeon , Tejaswini Rathi , Radhika Rajabhoj , Hyun-Jo Ahn , Ravin Jugade","doi":"10.1016/j.matchemphys.2025.131029","DOIUrl":"10.1016/j.matchemphys.2025.131029","url":null,"abstract":"<div><div>Herein, hexavalent chromium (Cr(VI)) adsorption was explored on strategically designed Cs@MnO<sub>2</sub>-perlite composite. Characterization confirmed composite's robust structure and high specific surface area, contributing to its superior adsorption performance. Comprehensive kinetic, isothermal, and thermodynamic modelling studies were regulated to understand the adsorption behavior and efficiency. Adsorption kinetics followed a pseudo-first-order model, indicating that the rate of adsorption was proportional to the number of active sites available on the composite. Isothermal analysis showed that the adsorption data was fitted to Langmuir model (R<sup>2</sup> = 0.99), suggesting monolayer Cr(VI) adsorption with a maximum monolayer adsorption capacity of 281.7 mg/g at 60 °C. Thermodynamic parameters revealed that the adsorption process was entropy-driven, spontaneous, and endothermic, indicating increased randomness at the solid-solution interface and the necessity of heat input for adsorption. Regeneration studies demonstrated the composite's reusability and long-term stability, showing a minimal 5 % reduction in Cr(VI) removal efficiency even after five consecutive cycles, highlighting its potential for cost-effective and sustainable environmental applications. The removal efficiency of Cr(VI) on Cs@MnO<sub>2</sub>-perlite was also investigated through DFT calculations and Monte Carlo simulations. Results showed strong interactions between all components of the Cs@MnO<sub>2</sub>-perlite and Cr(VI) ions. These findings highlight the potential of Cs@MnO<sub>2</sub>-perlite composite as an effective adsorbent for Cr(VI) removal from aqueous solutions, with significant implications for environmental remediation efforts.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131029"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144166576","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

Tuning the thermodynamics and kinetics of magnesium-based materials for hydrogen energy storage: a review 镁基储氢材料的热力学和动力学研究进展

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-22 DOI: 10.1016/j.matchemphys.2025.131070

Fangqin Guo , Zhiwen Chen , Yuchen Yao , Zixin Xu , Tengfei Zhang , Hiroki Miyaoka , Ankur Jain , Takayuki Ichikawa

{"title":"Tuning the thermodynamics and kinetics of magnesium-based materials for hydrogen energy storage: a review","authors":"Fangqin Guo , Zhiwen Chen , Yuchen Yao , Zixin Xu , Tengfei Zhang , Hiroki Miyaoka , Ankur Jain , Takayuki Ichikawa","doi":"10.1016/j.matchemphys.2025.131070","DOIUrl":"10.1016/j.matchemphys.2025.131070","url":null,"abstract":"<div><div>Developing efficient hydrogen storage techniques will be vital in constructing a hydrogen energy society. Magnesium hydride shows massive potential in the hydrogen storage field because of its merits of high hydrogen storage capacity, good cyclic durability, and reasonable cost. However, its stable thermodynamics and sluggish kinetics obstruct the magnesium hydride system's practical application. Numerous attempts have been implemented to improve the hydrogen storage properties of this system, which are reviewed in this work systematically. This work aims to provide a way to evaluate and compare the improvements in hydrogen storage properties of the Mg/MgH<sub>2</sub> system and offer an intuitive perspective for the development of a highly efficient energy storage system. Several methods, such as catalyst additions, complex formation by alloying, composite formation, size reduction, and morphology modification through physicochemical treatment, are summarized and compared. Catalyst additions are the most effective in enhancing kinetics, while complex formation enables hydrogen storage under milder conditions. Physicochemical treatments improve kinetics by reducing reactant size and shortening diffusion pathways. Nanostructuring shows promise but requires further stability improvements. However, no single technique satisfies all requirements for practical applications. Further progress should be considered to combine different methods and adopt a cost-effective and easy way to tune the properties of the Mg/MgH<sub>2</sub> system. Finally, the prospective strategy for the future improvements of the Mg hydride-based hydrogen storage system is discussed.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131070"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144148007","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

Machine learning of hardness and composition in Al–Co–Cr–Fe–Ni–Mo–Ti high-entropy alloys Al-Co-Cr-Fe-Ni-Mo-Ti高熵合金硬度和成分的机器学习

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-22 DOI: 10.1016/j.matchemphys.2025.131068

Fengmei Bai , Yeyu Huang , Jiale Wang , Hongwei Zhou , Xueting Wu , Hailian Wei , Liqiang Zhang , Peter K. Liaw

{"title":"Machine learning of hardness and composition in Al–Co–Cr–Fe–Ni–Mo–Ti high-entropy alloys","authors":"Fengmei Bai , Yeyu Huang , Jiale Wang , Hongwei Zhou , Xueting Wu , Hailian Wei , Liqiang Zhang , Peter K. Liaw","doi":"10.1016/j.matchemphys.2025.131068","DOIUrl":"10.1016/j.matchemphys.2025.131068","url":null,"abstract":"<div><div>In the present research, machine-learning (ML) models are used to train a seven-component Al–Co–Cr–Fe–Ni–Mo–Ti system after adding Mo and Ti and removing Cu from six-component Al–Co–Cr–Cu–Fe–Ni high-entropy alloys (HEAs). The composition and hardness of the Al–Co–Cr–Fe–Ni–Mo–Ti HEAs are predicted and screened using five ML algorithms: a multilayer perceptron (MLP), random forest (RF), support vector machine (SVM), extreme gradient boosting tree (XGBoost), and decision tree (DT). The XGBoost algorithm produces the best prediction results, with a coefficient of determination (R<sup>2</sup>) of 0.95 and a root mean square error (RMSE) of only 43.37. It is found that there is no relationship between the predicted hardness and the Al content in the novel HEAs when the predicted hardness is higher than 800 HV. To evaluate the validity of the ML model, two alloys with greater predicted hardness were chosen for fabrication and hardness measurements. Both alloys were made up of two phases with body-centered-cubic (BCC) structures, and the predicted values were 858 HV and 816 HV, which are in good agreement with the experimental test values of 851 HV and 786 HV, respectively. High-hardness seven-component Al–Co–Cr–Fe–Ni–Mo–Ti HEAs with very little Co content and without a brittle σ phase are worth further study for applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131068"},"PeriodicalIF":4.3,"publicationDate":"2025-05-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144148051","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}

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Potential application of BC2N nanotube semiconductors in the Li-ion batteries BC2N纳米管半导体在锂离子电池中的潜在应用

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-21 DOI: 10.1016/j.matchemphys.2025.131057

Maryam Hussein Abdulameer , Abdulrahman T. Ahmed , Ibrahm Mahariq , Prakash Kanjariya , Asha Rajiv , Aman Shankhyan , Sachin Jaidka , Maher Ali Rusho , Harish Kumar , M. Ahmed , Hamad M. Alkahtani

{"title":"Potential application of BC2N nanotube semiconductors in the Li-ion batteries","authors":"Maryam Hussein Abdulameer , Abdulrahman T. Ahmed , Ibrahm Mahariq , Prakash Kanjariya , Asha Rajiv , Aman Shankhyan , Sachin Jaidka , Maher Ali Rusho , Harish Kumar , M. Ahmed , Hamad M. Alkahtani","doi":"10.1016/j.matchemphys.2025.131057","DOIUrl":"10.1016/j.matchemphys.2025.131057","url":null,"abstract":"<div><div>We applied the chemistry model B3LYP-gCP-D3/6–311++G∗∗ for examining the possibility of using a BC<sub>2</sub>N nanotube (BC<sub>2</sub>NNT) in lithium-ion batteries (LIBs) as the anode material. The nuclear magnetic resonance spectroscopy calculations revealed that there were two kinds of nonaromatic hexagonal rings (HRs), referred to as B<sub>2</sub>C<sub>2</sub>N<sub>2</sub> (I) and BC<sub>4</sub>N (II). The Li cation was observed to be adhered on B<sub>2</sub>C<sub>2</sub>N<sub>2</sub> and BC<sub>4</sub>N through different mechanisms including a cation-lone-pair and cation-π interactions, respectively. Our calculations show that the BC<sub>2</sub>NNT remains structurally unchanged during the adhesion of Li atom or Li<sup>+</sup>. The Li cation has to over a maximum energy barrier of 13.2 kcal/mol for migrating on the BC<sub>2</sub>NNT, which led to a diffusion coefficient of 3.26 × 10-10 cm<sup>2</sup>/s. Consequently, BC<sub>2</sub>NNT exhibited superior ion mobility, which led to fast rates of charge and discharge. The BC<sub>2</sub>NNT had an open-circuit voltage (OCV) of 1.92 V, which was greater compare to the OCV of similar nanostructures. All of the aforementioned findings suggest that the BC<sub>2</sub>NNT is one of the viable anode materials for use in LIBs.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131057"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123703","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

Microstructural evolution and hydrogen storage performance of TiZrHfVNb1-xCux (for X = 0, 0.6, 0.8 and 1) high-entropy alloys TiZrHfVNb1-xCux （X = 0、0.6、0.8和1）高熵合金的组织演变及储氢性能

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-21 DOI: 10.1016/j.matchemphys.2025.131069

Gaspar Andrade , Jacques Huot , Ricardo Floriano

{"title":"Microstructural evolution and hydrogen storage performance of TiZrHfVNb1-xCux (for X = 0, 0.6, 0.8 and 1) high-entropy alloys","authors":"Gaspar Andrade , Jacques Huot , Ricardo Floriano","doi":"10.1016/j.matchemphys.2025.131069","DOIUrl":"10.1016/j.matchemphys.2025.131069","url":null,"abstract":"<div><div>High-entropy alloys (HEAs), particularly those with body-centered cubic (BCC) and C14-laves structures, have gained attention for their tunable hydrogen storage properties. This study investigates the TiZrHfVNb<sub>1-x</sub>Cu<sub>x</sub> system, focusing on the impact of incremental Nb substitution by Cu (x = 0.6, 0.8, and 1.0) on microstructural evolution and hydrogen absorption behavior. The introduction of Cu leads to phase segregation, with V enrichment in dendrites and Zr/Hf accumulation in interdendritic regions, promoting a mixed BCC and C14 Laves phase structure. The increase in Cu content facilitates the formation of C14 Laves phases because Cu, being a relatively small atom, effectively satisfies the geometrical criterion necessary for the stabilization of this phase when substituting Nb. Initial hydrogenation performed at room temperature reveals that the HEAs achieve a hydrogen storage capacity of 1.4–1.6 wt% with rapid kinetics following thermal activation. Notably, the TiZrHfVCu alloy (x = 1) exhibits reversible hydrogen absorption and desorption near atmospheric pressure, storing 1.5 wt% hydrogen. These findings underscore the TiZrHfVNb<sub>1-x</sub>Cu<sub>x</sub> system's potential for hydrogen storage under accessible temperature and pressure conditions, suggesting a pathway to viable solid-state hydrogen storage applications.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131069"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131299","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 new 1.2 GPa ultra-high strength AISI 316L steel designed by uniform microstructure and texture 一种具有均匀组织和织构的1.2 GPa超高强度AISI 316L钢

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-21 DOI: 10.1016/j.matchemphys.2025.131047

Mohammad Reza Nourian, Roohollah Jamaati, Sayed Mahmood Rabiee

{"title":"A new 1.2 GPa ultra-high strength AISI 316L steel designed by uniform microstructure and texture","authors":"Mohammad Reza Nourian, Roohollah Jamaati, Sayed Mahmood Rabiee","doi":"10.1016/j.matchemphys.2025.131047","DOIUrl":"10.1016/j.matchemphys.2025.131047","url":null,"abstract":"<div><div>In this study, to achieve a uniform microstructure and texture and high strength in AISI 316 L austenitic stainless steel (ASS), asymmetric turned rolling (ATR) was employed. The effect of cold rolling strain (10 %, 30 %, 50 %, and 70 %) on the microstructure and mechanical properties of AISI 316 L ASS was investigated. With increasing the thickness reduction, the fraction of deformation twins, strain-induced martensite (SIM), and shear bands was increased. The texture results showed that the shear textures (Rotated Cube component and γ-fiber) with the same intensity as in the surface areas were also formed in the mid-thickness of the sheet due to the uniform strain distribution throughout the sheet induced by the ATR process. With increasing the rolling strain, hardness and strength were increased, and ductility and toughness were decreased due to the strain-hardening mechanism and increase in the density of deformation twins, SIMs, and shear bands. The AISI 316 L sheet after 70 % ATR process exhibited hardness of 396 HV, yield strength of 1176 MPa, tensile strength of 1186 MPa, ductility of 8.6 %, and toughness of 166 J/cm<sup>3</sup>. The fracture mode was ductile, however, by increasing the rolling strain up to 50 %, the depth and size of dimples were decreased.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131047"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144115036","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

Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX3 (X = Cl, Br, and I) under applied pressure 无铅卤化物钙钛矿LiSnX3 （X = Cl， Br和I）在施加压力下的电子和压电特性调制

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-21 DOI: 10.1016/j.matchemphys.2025.130961

L. Celestine , R. Zosiamliana , Bernard Lalroliana , Lalhum Hima , Shivraj Gurung , Lalhriat Zuala , Lalmuanpuia Vanchhawng , A. Laref , D.P. Rai

{"title":"Modulation of electronic and piezoelectric properties of lead-free halide perovskites LiSnX3 (X = Cl, Br, and I) under applied pressure","authors":"L. Celestine , R. Zosiamliana , Bernard Lalroliana , Lalhum Hima , Shivraj Gurung , Lalhriat Zuala , Lalmuanpuia Vanchhawng , A. Laref , D.P. Rai","doi":"10.1016/j.matchemphys.2025.130961","DOIUrl":"10.1016/j.matchemphys.2025.130961","url":null,"abstract":"<div><div>Pb-based perovskites are considered to be the most efficient materials for energy harvest. However, real-time application is limited because of their toxicity. As a result, lead-free perovskites that offer similar advantages are potential alternatives. Here, we have chosen <span><math><msub><mrow><mi>LiSnX</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> (X <span><math><mo>=</mo></math></span> Cl, Br, and I) for further calculation and explore its possibilities for harvesting clean and green energy. Our objective is to examine strategies for optimizing the parameters that control the energy-harvesting capabilities, particularly the interplay between structural variations and electrical properties. The density functional theory (DFT) has been employed for the theoretical simulation. Within the DFT framework, we have studied the effect of applied pressure (0 to 20 GPa) and elemental substitution on their physical properties. We hereby report the variation of lattice parameters, elastic constants, band gaps, and piezoelectric constants. MD simulation with time steps of up to 5 ps was performed to verify structural stability at room temperature. We report the semi-conducting characteristic of <span><math><msub><mrow><mi>LiSnX</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> with a high piezoelectric response up to 20.7 C/m<sup>2</sup> by <span><math><msub><mrow><mi>LiSnBr</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> at 15 GPa. The presence of high piezoelectric coefficients suggests that manipulation of the structure of <span><math><msub><mrow><mi>LiSnX</mi></mrow><mrow><mn>3</mn></mrow></msub></math></span> may provide an alternative way to harvest energy through electromechanical processes.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 130961"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144123702","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

Corrosion performance of electrochemically anodized and calcium phosphate coated AZ31 magnesium alloy 电化学阳极氧化和磷酸钙包覆AZ31镁合金的腐蚀性能

IF 4.3 3区材料科学

Materials Chemistry and Physics Pub Date : 2025-05-21 DOI: 10.1016/j.matchemphys.2025.131066

V.S. Simi , V.S. Vineeth , S. Arun Kumar , A. Srinivasan

{"title":"Corrosion performance of electrochemically anodized and calcium phosphate coated AZ31 magnesium alloy","authors":"V.S. Simi , V.S. Vineeth , S. Arun Kumar , A. Srinivasan","doi":"10.1016/j.matchemphys.2025.131066","DOIUrl":"10.1016/j.matchemphys.2025.131066","url":null,"abstract":"<div><div>The present study explores duplex coating approach, wherein an anodic oxide layer is first formed on AZ31 Mg alloy via electrochemical anodization, followed by the electrodeposition of a calcium phosphate layer, with the objective of improving the surface properties and degradation resistance for biomedical applications. The AZ31 Mg alloy was initially anodized in an alkaline medium at different voltages to generate a magnesium silicate-based oxide layers. Although formation of porous oxide layer was confirmed on both conditions, samples anodized at 20 V exhibited a thick uniform anodized layer. Subsequently, a layer of calcium phosphate (CaP) was electrodeposited on anodized magnesium surface (20V), to have a duplex coating. Surface morphological studies evidenced that the formation of CaP layer effectively sealed the anodized surface. The Ca<sub>2p</sub> and P<sub>2p</sub> peaks obtained from high-resolution spectra of x-ray photoelectron spectroscopy confirmed the presence of CaP on anodized magnesium surface. Electrochemical impedance spectroscopy (EIS) results showed increase in the capacitance semicircle diameter and absolute impedance value for duplex coated samples. The potentiodynamic polarization studies, immersion and hydrogen evolution tests in simulated body fluid environment were assessed to ascertain the suitability of the duplex coated samples in controlling the degradation rate of magnesium. The results revealed that the duplex coated sample outperformed the direct CaP coated Mg sample possibly due to the sealing of the porous anodized layer with the CaP. Furthermore, cytotoxicity evaluation of MG63 cells demonstrated higher cell viability with the duplex coated sample.</div></div>","PeriodicalId":18227,"journal":{"name":"Materials Chemistry and Physics","volume":"343 ","pages":"Article 131066"},"PeriodicalIF":4.3,"publicationDate":"2025-05-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144131300","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