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Interfacial modification of BiVO4 photocatalyst: Construction of heterojunction with AgI
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-10 DOI: 10.1016/j.jpcs.2025.112691
Yuanyuan Zhong , Shengli Chen , Tian Xiao , Xiaodong Zhu , Wei Feng , Zhiyong Qi
{"title":"Interfacial modification of BiVO4 photocatalyst: Construction of heterojunction with AgI","authors":"Yuanyuan Zhong ,&nbsp;Shengli Chen ,&nbsp;Tian Xiao ,&nbsp;Xiaodong Zhu ,&nbsp;Wei Feng ,&nbsp;Zhiyong Qi","doi":"10.1016/j.jpcs.2025.112691","DOIUrl":"10.1016/j.jpcs.2025.112691","url":null,"abstract":"<div><div>To resolve BiVO<sub>4</sub>'s overly negative valence band potential inhibiting hydroxyl radical generation, AgI/BiVO<sub>4</sub> photocatalyst composites were synthesized via a precipitation method. The photocatalytic performance and photogenerated charge transfer mechanism were studied. When the molar ratio of Ag to Bi was 0.5, the photocatalytic performance peaked, achieving an 83.0 % degradation degree of methylene blue solution after 60 min of light irradiation. The first-order reaction rate constant (k) was 0.0256 min<sup>−1</sup>, which was 15.0 times and 2.3 times higher than that of pure AgI and pure BiVO<sub>4</sub>, respectively. BiVO<sub>4</sub> and AgI coupling formed a Z-scheme heterojunction, transferring photogenerated electrons from the conduction band of AgI to valence band of BiVO<sub>4</sub> while retaining highly oxidative holes on AgI and highly reductive electrons on BiVO<sub>4</sub>, which is beneficial to the photocatalytic performance. Reactive species trapping experiments identified hydroxyl radicals as the dominant active species. This charge transfer mechanism facilitated charge separation, promoted the formation of hydroxyl radicals, and enhanced photocatalytic activity.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112691"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143629409","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
Multi-layered MXene-supported Cu@Fe–N–C with mSiO2 protection for Oxygen Reduction Reaction, supercapacitors, and water splitting
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-10 DOI: 10.1016/j.jpcs.2025.112684
Seyed Ali Mousavi , Mehdi Mehrpooya , Mohammad Reza Ganjali
{"title":"Multi-layered MXene-supported Cu@Fe–N–C with mSiO2 protection for Oxygen Reduction Reaction, supercapacitors, and water splitting","authors":"Seyed Ali Mousavi ,&nbsp;Mehdi Mehrpooya ,&nbsp;Mohammad Reza Ganjali","doi":"10.1016/j.jpcs.2025.112684","DOIUrl":"10.1016/j.jpcs.2025.112684","url":null,"abstract":"<div><div>The quest for cost-effective materials is vital to advancing energy storage and conversion technologies. In this study, a novel electrocatalyst, Cu@Fe–N–C@MXene, tailored for multifunctional applications, including oxygen reduction reaction (ORR), water splitting, and supercapacitors, is presented. A key innovation in this work is the incorporation of mesoporous silica (mSiO<sub>2</sub>) protection, which effectively prevents fusion and aggregation of the Cu@Fe–N–C framework during high-temperature pyrolysis (920 °C), thereby preserving active site integrity and catalytic performance. The Cu@Fe–N–C structure, known for its potential to replace noble metals, was synthesized via a straightforward approach, while the multi-layered MXene support was prepared using HF/HCl etching and DMSO-assisted sonication, followed by controlled pyrolysis for composite integration. Comprehensive physicochemical characterizations confirmed the successful synthesis and structural stability of the composite. Electrochemical assessments demonstrated exceptional performance, including an onset potential of −0.031 V vs. Ag/AgCl for ORR with an electron transfer number of 3.35, overpotentials of 318 mV (HER) and 120 mV (OER) at 10 mA cm<sup>−2</sup>, and Tafel slopes of 152 mV dec<sup>−1</sup> (HER) and 187 mV dec<sup>−1</sup> (OER). Additionally, a remarkable specific capacitance of 377 F g<sup>−1</sup> was achieved at 1 A g<sup>−1</sup>. These results underscore the crucial role of mSiO<sub>2</sub> protection in maintaining structural integrity and enhancing catalytic efficiency, alongside the synergistic integration of MXene and Cu@Fe–N–C, making this composite a highly promising candidate for next-generation energy applications.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112684"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143632109","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
Investigation of bismuth doping effect on electrical and thermal properties of n-type PbSnS2
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-10 DOI: 10.1016/j.jpcs.2025.112655
E.V. Argunov , A.I. Kartsev , E.V. Chernyshova , K.A. Shcherbakova , F.Yu. Bochkanov , E.A. Kolesnikov , M.A. Seredina , Yu.M. Kuznetsov , M.V. Dorokhin , A.V. Zdoroveyshev , V.L. Kurichenko , D.Yu. Karpenkov
{"title":"Investigation of bismuth doping effect on electrical and thermal properties of n-type PbSnS2","authors":"E.V. Argunov ,&nbsp;A.I. Kartsev ,&nbsp;E.V. Chernyshova ,&nbsp;K.A. Shcherbakova ,&nbsp;F.Yu. Bochkanov ,&nbsp;E.A. Kolesnikov ,&nbsp;M.A. Seredina ,&nbsp;Yu.M. Kuznetsov ,&nbsp;M.V. Dorokhin ,&nbsp;A.V. Zdoroveyshev ,&nbsp;V.L. Kurichenko ,&nbsp;D.Yu. Karpenkov","doi":"10.1016/j.jpcs.2025.112655","DOIUrl":"10.1016/j.jpcs.2025.112655","url":null,"abstract":"<div><div>In this work, we have studied the influence of bismuth on thermoelectric properties of <span><math><mrow><msub><mrow><mi>Pb</mi></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub><msub><mrow><mi>Bi</mi></mrow><mrow><mi>x</mi></mrow></msub><mi>Sn</mi><msub><mrow><mi>S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> (0 <span><math><mo>≤</mo></math></span> x <span><math><mo>≤</mo></math></span> 0.1). It was demonstrated that the addition of bismuth significantly increases electrical conductivity from 83.5 <span><math><msup><mrow><mi>Sm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> to 1407 <span><math><msup><mrow><mi>Sm</mi></mrow><mrow><mo>−</mo><mn>1</mn></mrow></msup></math></span> at 750 K. The maximum thermoelectric figure of merit <span><math><mrow><mi>z</mi><msub><mrow><mi>T</mi></mrow><mrow><mi>m</mi><mi>a</mi><mi>x</mi></mrow></msub><mo>=</mo><mn>0</mn><mo>.</mo><mn>55</mn></mrow></math></span> was achieved at 750 K. Furthermore, the mechanisms underlying these improvements were described through density functional theory (DFT) calculations. Our results indicate that the increase in electrical conductivity is linked to modifications in the electronic structure. This study highlights the potential of <span><math><mrow><msub><mrow><mi>Pb</mi></mrow><mrow><mrow><mo>(</mo><mn>1</mn><mo>−</mo><mi>x</mi><mo>)</mo></mrow></mrow></msub><msub><mrow><mi>Bi</mi></mrow><mrow><mi>x</mi></mrow></msub><mi>Sn</mi><msub><mrow><mi>S</mi></mrow><mrow><mn>2</mn></mrow></msub></mrow></math></span> as an effective thermoelectric material and provides insights into optimizing its properties through strategic doping.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112655"},"PeriodicalIF":4.3,"publicationDate":"2025-03-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143611340","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
Corrigendum to “Single atom based electrocatalysts for oxygen reduction reaction in polymer electrolyte membrane fuel cell: Recent advances, challenges and future perspectives” [J. Phys. Chem. Solid. 153 (2021) 109989] 聚合物电解质膜燃料电池中氧还原反应的单原子电催化剂:最新进展、挑战和未来展望" [J. Phys. Chem. Solid. 153 (2021) 109989] 的更正
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-09 DOI: 10.1016/j.jpcs.2025.112671
Maryam Kiani , Xiao Qing Tian , Wenxing Zhang
{"title":"Corrigendum to “Single atom based electrocatalysts for oxygen reduction reaction in polymer electrolyte membrane fuel cell: Recent advances, challenges and future perspectives” [J. Phys. Chem. Solid. 153 (2021) 109989]","authors":"Maryam Kiani ,&nbsp;Xiao Qing Tian ,&nbsp;Wenxing Zhang","doi":"10.1016/j.jpcs.2025.112671","DOIUrl":"10.1016/j.jpcs.2025.112671","url":null,"abstract":"","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112671"},"PeriodicalIF":4.3,"publicationDate":"2025-03-09","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143697402","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
Effect of minor Cr addition on the crystallisation process, magnetic, electrochemical and catalytical properties of high induction Fe86B14 alloy
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-08 DOI: 10.1016/j.jpcs.2025.112687
Tymon Warski , Jon Gutiérrez , Iñaki Orue , Przemysław Zackiewicz , Wojciech Łoński , Rafał Babilas , Aleksandra Kolano-Burian , Łukasz Hawełek
{"title":"Effect of minor Cr addition on the crystallisation process, magnetic, electrochemical and catalytical properties of high induction Fe86B14 alloy","authors":"Tymon Warski ,&nbsp;Jon Gutiérrez ,&nbsp;Iñaki Orue ,&nbsp;Przemysław Zackiewicz ,&nbsp;Wojciech Łoński ,&nbsp;Rafał Babilas ,&nbsp;Aleksandra Kolano-Burian ,&nbsp;Łukasz Hawełek","doi":"10.1016/j.jpcs.2025.112687","DOIUrl":"10.1016/j.jpcs.2025.112687","url":null,"abstract":"<div><div>In this work, the effect of minor Cr addition on the thermal stability, crystallisation process, crystal structure, catalytic, magnetic and anti-corrosion properties of Fe<sub>86-x</sub>Cr<sub>x</sub>B<sub>14</sub> (x = 1, 3, 5) melt-spun metallic ribbons has been studied. The thermal analysis determined the characteristic crystallisation temperatures, thermal stability and average activation energy of the α-Fe phase crystallisation. To optimise the magnetic properties (magnetic induction Br, coercivity Hc, core power losses Ps), the amorphous ribbons in the form of wounded toroidal cores were subjected to 20 min of isothermal annealing (260–420 °C). The least lossy materials were obtained at 320 °C with Hc = 6.51–12.9 A/m, Ps(1T@50Hz) = 0.13–0.21 W/kg, Bs = 1.03–1.41T, μ′ = 1889–2289 and characterised as nanocomposite where α-Fe nanocrystals are immersed in the amorphous matrix. Magnetic properties deteriorate due to successive Cr additions. However, the electrochemical studies confirmed the enhancive effect of Cr on the anti-corrosion properties. Moreover, due to the relaxation process and the formation of a passivating layer, the anti-corrosion properties improved even more after the vacuum- and air-annealing process. Lastly, the materials exhibit catalytic properties in the photo-Fenton-like process of Methylene Blue degradation, achieving a dye reduction of 60–80 % after 60 min, enabling their dual-use as magnetic-catalytic materials.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112687"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620584","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
Theoretical investigation of interstitial atoms on generalized stacking fault energy and critical resolved shear stress of Ni
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-08 DOI: 10.1016/j.jpcs.2025.112681
Fangfang Xia , Shuangjiang Li , Junlong Xiangge , Can Cui
{"title":"Theoretical investigation of interstitial atoms on generalized stacking fault energy and critical resolved shear stress of Ni","authors":"Fangfang Xia ,&nbsp;Shuangjiang Li ,&nbsp;Junlong Xiangge ,&nbsp;Can Cui","doi":"10.1016/j.jpcs.2025.112681","DOIUrl":"10.1016/j.jpcs.2025.112681","url":null,"abstract":"<div><div>In order to clarify the influence of interstitial atoms on the strength of Ni, the effects of interstitial atoms C, H and O on the generalized stacking fault energy (GSFE) of Ni are investigated by First-principles methods. With the GSFEs as input values, the critical resolved shear stress (CRSS) is calculated. The results reveal that compared to H and O, C can significantly reduce the intrinsic stacking energy (γ<sub>isf</sub>) of Ni which implies it can obviously enhance the creep strength of Ni. The effect sequence of interstitial atoms on the CRSS is: Ni–O &gt; Ni–C &gt; Ni–H &gt; Ni, which means O atom has the most significant enhancement effect on plasticity. The charge density differences (CDD) analysis show that the electron distribution around the C atom is more obviously directional, which means a relatively strong covalent bond is formed between the C atom and Ni atom. Furthermore, the d orbital of C appears a much deeper pseudogap near the Fermi energy level. It is consistent with the results of CCD analysis, indicating that the relatively strong bonds between atoms C and Ni lead to a significant reduction in the free energy of Ni–C system, which in turn reduces the γ<sub>isf</sub> of Ni.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112681"},"PeriodicalIF":4.3,"publicationDate":"2025-03-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143627951","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
Multiband Luminescence in Nanodiamond via Voltage-Controlled Atmospheric Pressure Microplasma Synthesis
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112682
Saman Iqbal , Muhammad Shahid Rafique , Nida Iqbal , Sultan Akhtar
{"title":"Multiband Luminescence in Nanodiamond via Voltage-Controlled Atmospheric Pressure Microplasma Synthesis","authors":"Saman Iqbal ,&nbsp;Muhammad Shahid Rafique ,&nbsp;Nida Iqbal ,&nbsp;Sultan Akhtar","doi":"10.1016/j.jpcs.2025.112682","DOIUrl":"10.1016/j.jpcs.2025.112682","url":null,"abstract":"<div><div>This research aims to investigate the influence of atmospheric pressure Microplasma (APM) voltage on the optical properties of NDs. The APM has dissociated the mixture of ethanol and Argon. The applied voltage was varied from 2.5 to 4.5 kV. SAED (selected area electron diffraction) confirmed the Lonsdaleite structure. NDs (∼3 nm) were synthesized at an applied voltage of 3.0 kV. Raman analysis confirmed that increased applied voltage enhanced the t-PA (<em>trans</em>-polyacetylene) band with a decrease in the diamond band. FTIR (Fourier Transform Infrared Spectrophotometer) indicated the presence of oxygen-containing functional groups responsible for multiband emissions on the surface of NDs. UV–visible spectra verified absorption from oxygen functional groups. PL (photoluminescence) emission spectra exhibited violet (446 nm), blue (∼469 nm), cyan (495 nm), and green (519 nm) emission from surface states. The CIE coordinates for NDs were tuned from blue to green region. The luminescent NDs offered emerging applications in optoelectronic devices, bioimaging, biosensing, photosensitizers, drug testing, quantum computing, and magnetic sensing.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112682"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143579611","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
Unveiling the impact of defects on Fe3+-doped Tin tungstate materials for next generation optoelectronic applications
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112678
Tejas , Shashi Pandey , Hari Mohan Rai , Kalpataru Panda , Tulika Srivastava , Sudha D. Kamath , Vikash Mishra
{"title":"Unveiling the impact of defects on Fe3+-doped Tin tungstate materials for next generation optoelectronic applications","authors":"Tejas ,&nbsp;Shashi Pandey ,&nbsp;Hari Mohan Rai ,&nbsp;Kalpataru Panda ,&nbsp;Tulika Srivastava ,&nbsp;Sudha D. Kamath ,&nbsp;Vikash Mishra","doi":"10.1016/j.jpcs.2025.112678","DOIUrl":"10.1016/j.jpcs.2025.112678","url":null,"abstract":"<div><div>This study explores the theoretical calculations on the optical, and electronic properties of pure and Fe<sup>3+</sup> doped SnWO<sub>4</sub>, focusing on defect engineering and its impact on optoelectronic applications. SnWO<sub>4</sub>, exhibiting two phases like α-SnWO<sub>4</sub> and β-SnWO<sub>4</sub>, is explored due to its potential in semiconductor, photocatalytic, and photovoltaic applications. Defects, such as vacancies (V<sub>Sn</sub>, V<sub>W</sub>, V<sub>O</sub>), were introduced in both pristine and Fe<sup>3+</sup> doped SnWO<sub>4</sub> systems, and their formation energies and activation energies were computed to understand their thermodynamic stability and influence on electronic properties. The results indicate that Fe<sup>3+</sup> doping alters the defect levels, reducing the formation energies, particularly for oxygen vacancies, which enhances the material's electronic and optical performance. Additionally, density of states (DOS) and energy band diagrams show the creation of new energy levels within the band gap due to Fe<sup>3+</sup> doping and defect formation, which contribute to improved charge transport and light absorption. SCAPS-1D simulations were performed to model the device performance, revealing that Fe<sup>3+</sup> doping increases both open circuit voltage (V<sub>OC</sub>) was found to be 1.54 V and short circuit current density (J<sub>SC</sub>) was 20.72 mA/cm<sup>2</sup>, are maximum for Fe<sup>3+</sup> doped SnWO<sub>4</sub>, resulting in higher efficiency compared to undoped SnWO<sub>4</sub>. The findings highlight the crucial role of defect engineering and Fe<sup>3+</sup> doping in enhancing the properties of SnWO<sub>4</sub> for next-generation optoelectronic devices, such as solar cells and photodetectors. This work provides valuable insights into optimizing SnWO<sub>4</sub> for advanced applications through defect substitutions and doping strategies.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112678"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143592049","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 comparative study of the interfacial bonding properties and thermodynamic properties of bcc-Fe/MeAl (Me=Ni, Ti, Fe) interfaces based on first-principles methods
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112679
Junqiang Ren , Peng Hou , Qing Gao , Qi Wang , Yaping Bai , Junchen Li , Hongtao Xue , Xuefeng Lu , Fuling Tang
{"title":"A comparative study of the interfacial bonding properties and thermodynamic properties of bcc-Fe/MeAl (Me=Ni, Ti, Fe) interfaces based on first-principles methods","authors":"Junqiang Ren ,&nbsp;Peng Hou ,&nbsp;Qing Gao ,&nbsp;Qi Wang ,&nbsp;Yaping Bai ,&nbsp;Junchen Li ,&nbsp;Hongtao Xue ,&nbsp;Xuefeng Lu ,&nbsp;Fuling Tang","doi":"10.1016/j.jpcs.2025.112679","DOIUrl":"10.1016/j.jpcs.2025.112679","url":null,"abstract":"<div><div>Understanding the interfacial bonding and thermodynamic stability of Fe-based intermetallic is crucial for optimizing their mechanical properties and enhancing their high-temperature performance. This study employs first-principles calculations based on density functional theory (DFT) to investigate the interfacial bonding properties and thermodynamic stability of bcc-Fe/MeAl (Me = Ni, Ti, Fe) interfaces. Twelve distinct atomic stacking configurations were constructed for bcc-Fe(110)/NiAl(110), bcc-Fe(110)/TiAl(100), and bcc-Fe(110)/FeAl(110) interfaces. The interfacial adhesion work (W<sub>ad</sub>) and interfacial energy (<span><math><mrow><msub><mi>γ</mi><mi>int</mi></msub></mrow></math></span>) were calculated to evaluate bonding strength and stability. Among all models, the T2N1 configuration of bcc-Fe(110)/NiAl(110) exhibited the highest adhesion work (3.992 J/m<sup>2</sup>) and the lowest interfacial energy (0.458 J/m<sup>2</sup>), indicating the most thermodynamically favorable structure. The electronic structure analysis revealed that the bonding at the bcc-Fe/MeAl interface is mainly composed of strong Fe–Ni and Fe–Fe interactions, with some weaker Fe–Al and Fe–Ti bonds, demonstrating both metallic and covalent characteristics. Phonon dispersion calculations confirmed the dynamic stability of the bcc-Fe(110)/NiAl(110) and bcc-Fe(110)/FeAl(110) interfaces, while bcc-Fe(110)/TiAl(100) exhibited imaginary frequencies, indicating instability. Furthermore, thermodynamic property calculations, including specific heat (C<sub>v</sub>), entropy (S), internal energy (U), and vibrational free energy (F<sub>vib</sub>), demonstrated that the bcc-Fe(110)/NiAl(110) system possesses superior thermodynamic properties compared to bcc-Fe(110)/FeAl(110). These findings provide theoretical guidance for the design and optimization of Fe-based intermetallic interfaces.</div></div>","PeriodicalId":16811,"journal":{"name":"Journal of Physics and Chemistry of Solids","volume":"202 ","pages":"Article 112679"},"PeriodicalIF":4.3,"publicationDate":"2025-03-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143620585","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
An investigation of the biaxial strain on structural, opto-electronic and mechanical properties of 2D GaGeTe monolayer from a theoretical perspective using DFT
IF 4.3 3区 材料科学
Journal of Physics and Chemistry of Solids Pub Date : 2025-03-07 DOI: 10.1016/j.jpcs.2025.112683
Kamal Kumar , Abhishek Kumar Mishra , Ramesh Sharma , Mumtaz Manzoor , Shaimaa A.M. Abdelmohsen
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