Russian Metallurgy (Metally)最新文献

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Mathematical Description of the Deformation Zone for Rolling in Simple-Shaped Grooves 简形槽轧制变形区的数学描述
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600239
A. A. Osipov, N. V. Semenova, M. V. Smirnov, L. V. Solov’ova-Gogoleva
{"title":"Mathematical Description of the Deformation Zone for Rolling in Simple-Shaped Grooves","authors":"A. A. Osipov,&nbsp;N. V. Semenova,&nbsp;M. V. Smirnov,&nbsp;L. V. Solov’ova-Gogoleva","doi":"10.1134/S0036029526600239","DOIUrl":"10.1134/S0036029526600239","url":null,"abstract":"<p>The use of cubic β-splines is considered to simplify the computation the deformation zone surface during steady flow and to calculate the components of strain rate tensor ξ<sub><i>ij</i></sub> on rolling alloy steels in simple grooves. The method of rolling grids is used as a basis for studying the state of stress on the free and contact surfaces of a strip. The coordinates of the deformed mesh serve as the initial information for calculating and describing the deformation zone surface.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"652 - 657"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719167","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Regulatory Effects of Mo Addition on Microstructure and Wear Resistance of Plasma-Clad CoCrCuFeNi High-Entropy Alloy Coatings Mo添加对等离子熔覆CoCrCuFeNi高熵合金涂层组织和耐磨性的调节作用
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600136
Li Xiaojing, Yang Qingyuan, Yu Dongman
{"title":"Regulatory Effects of Mo Addition on Microstructure and Wear Resistance of Plasma-Clad CoCrCuFeNi High-Entropy Alloy Coatings","authors":"Li Xiaojing,&nbsp;Yang Qingyuan,&nbsp;Yu Dongman","doi":"10.1134/S0036029526600136","DOIUrl":"10.1134/S0036029526600136","url":null,"abstract":"<p>To elucidate the regulatory mechanisms of Mo addition on the microstructure and wear resistance of CoCrCuFeNi high-entropy alloy coatings, plasma cladding was used to fabricate two types of coatings (CoCrCuFeNi and CoCrCuFeMoNi) on Q235 steel substrates. X-ray diffraction (XRD), scanning electron microscopy (SEM), energy dispersive spectroscopy (EDS), microhardness testing, and friction-wear tests were employed to investigate the effects of Mo incorporation on the phase composition, microstructure, elemental distribution, and mechanical properties of the coatings. The results demonstrate that Mo addition does not alter the core “FCC + BCC dual-phase” structure of the coatings but significantly promotes BCC phase formation. Furthermore, Mo refines coating grains via heterogeneous nucleation, suppresses Cu elemental segregation, and enhances microstructural uniformity. In terms of mechanical performance, the Mo-containing coating exhibits higher microhardness and superior performance stability than the Mo-free counterpart, while its wear resistance deteriorates substantially. The wear mechanism transitions from a composite mode of mild abrasive and oxidative wear to a severe composite mode involving abrasive, oxidative, and adhesive wear. The core regulatory mechanism is the “competition between strengthening effects and defect-induced deterioration effects”: positive effects (solid solution strengthening, grain refinement strengthening, and segregation inhibition) moderately enhance hardness. In contrast, negative effects (lattice distortion and reduced crystallinity arising from the significant atomic radius difference between Mo and other elements) dominate, exacerbating oxide film instability and thus impairing wear resistance. This study clarifies the action mechanism of Mo in CoCrCuFeNi coatings, enriches the elemental regulation theory of high-entropy alloy coatings, and provides data support and theoretical references for subsequent composition optimization of high-performance wear-resistant coatings.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"594 - 605"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719171","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Fabrication and Characterization of AM60 Magnesium Alloy Matrix Composite Reinforced with Mg–Al–Ni–Cr–Fe High-Entropy Alloy Mg-Al-Ni-Cr-Fe高熵合金增强AM60镁合金基复合材料的制备与表征
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600124
G Manikandaraja, Sujith Bobba, Senthil Maharaj Kennedy PSR, K Aruna Prabha
{"title":"Fabrication and Characterization of AM60 Magnesium Alloy Matrix Composite Reinforced with Mg–Al–Ni–Cr–Fe High-Entropy Alloy","authors":"G Manikandaraja,&nbsp;Sujith Bobba,&nbsp;Senthil Maharaj Kennedy PSR,&nbsp;K Aruna Prabha","doi":"10.1134/S0036029526600124","DOIUrl":"10.1134/S0036029526600124","url":null,"abstract":"<p>In the current work the manufacturing, microstructural features, mechanical attributes, and corrosion behavior of an AM60 magnesium alloy reinforced with a Mg–Al–Ni–Cr–Fe high-entropy alloy (HEA) phase are examined. The composite was produced via a stir casting technique setup, ensuring uniform dispersion of HEA particles within the magnesium matrix. Microstructural analysis revealed well-dispersed HEA particles, slight grain refinement, and the formation of intermetallic phases at particle—matrix interfaces. The incorporation of the HEA phase significantly enhanced the material properties such as Vickers micro-hardness increased from 76 HV in the base AM60 alloy to 102 HV in the composite, while the corrosion rate decreased from 10 to 5.84 mm/year. Overall, the microstructural and compositional analyses demonstrate that the addition of the HEA phase effectively enhances particle reinforcement, modifies matrix morphology, and contributes to improved hardness and wear resistance of the AM60–HEA composite.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"554 - 564"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719135","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Thermo-Physical Properties of Borophosphate Glasses with LnF3 Additives (Ln = La, Ce, Nd) 添加LnF3 (Ln = La, Ce, Nd)的硼磷酸盐玻璃的热物理性能
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600276
M. I. Vlasov, V. A. Bykov, T. V. Kulikova, D. A. Kovalenko, D. A. Yagodin, E. D. Vedernikova, M. D. Kisel, D. Yu. Suntsov, A. I. Tuchkova
{"title":"Thermo-Physical Properties of Borophosphate Glasses with LnF3 Additives (Ln = La, Ce, Nd)","authors":"M. I. Vlasov,&nbsp;V. A. Bykov,&nbsp;T. V. Kulikova,&nbsp;D. A. Kovalenko,&nbsp;D. A. Yagodin,&nbsp;E. D. Vedernikova,&nbsp;M. D. Kisel,&nbsp;D. Yu. Suntsov,&nbsp;A. I. Tuchkova","doi":"10.1134/S0036029526600276","DOIUrl":"10.1134/S0036029526600276","url":null,"abstract":"<p>Vitrification is one of the most frequently used approaches for immobilization of radioactive wastes (RAW). For its safe and stable storage the glass matrix into which the wastes were embedded must meet a number of requirements concerning its properties, and thermo-physical properties are of particular importance. In this work we have focused on borophosphate glasses which are prospective materials for vitrification of fluoride RAW from molten salt reactors. The effect of rare-earth fluorides <i>Ln</i>F<sub>3</sub> (<i>Ln</i> = La, Ce, Nd), considered as fission products and stable analogues of actinides, on thermo-physical properties of the glasses was thoroughly studied. The concentration of <i>Ln</i>F<sub>3</sub> additive did not exceed 1.5 mol % because of the formation of crystalline precipitate during glass synthesis. A number of parameters were evaluated: the glass transition temperature (~430°C), the specific heat (~0.85 J/(g K) at 25°C), the thermal diffusivity (~0.34 mm<sup>2</sup>/s at 25°C), the thermal conductivity (~0.77 W/(m K) at 25°C), the linear thermal expansion coefficient (~16.3 × 10<sup>–6</sup> K<sup>–1</sup> in the 100–300°C range). Kinetics of the glass crystallization process was studied. The glasses containing CeF<sub>3</sub> showed the highest activation energy among the studied glasses, which could be accounted for the possible appearance of Ce(IV) when the cerium ion incorporates from the fluoride environment (in CeF<sub>3</sub>) to the oxide one (in the glass matrix). The results obtained could be useful for a practical application of the studied glasses.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"668 - 675"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719161","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Viscosity and Density Behaviors of Ga–Ho Melt at High Temperatures 高温下Ga-Ho熔体的粘度和密度行为
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029525600646
A. I. Rusanova, L. D. Son, B. A. Rusanov, V. A. Bykov, K. Yu. Shunyaev
{"title":"Viscosity and Density Behaviors of Ga–Ho Melt at High Temperatures","authors":"A. I. Rusanova,&nbsp;L. D. Son,&nbsp;B. A. Rusanov,&nbsp;V. A. Bykov,&nbsp;K. Yu. Shunyaev","doi":"10.1134/S0036029525600646","DOIUrl":"10.1134/S0036029525600646","url":null,"abstract":"<p>In this work, density of Ga<sub>95</sub>Ho<sub>5</sub> alloy was experimentally studied for the first time over a wide temperature range using absolute variant of gamma absorption method and viscosity of its melt was investigated using damped torsional vibrations method (Shvidkovskiy method). The characteristic temperatures of the alloy were determined using differential scanning calorimetry (DSC). It has been shown that the melting process involves a number of reactions and the alloy transitions to liquid state at a temperature of 975 K. It is established that Ga<sub>95</sub>Ho<sub>5</sub> melt is characterized by long-term non-monotonic processes of transition to equilibrium state— relaxation processes with a duration of approximately 200 min.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"545 - 553"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719168","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Hardening Characteristics of Magnetite–Anthracite–Calcium Hydroxide Composite Pellets via Carbonation 磁铁矿-无烟煤-氢氧化钙复合球团的碳化硬化特性
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600197
MyongJae Kim, JongChol Ri, JongHyok Kim
{"title":"Hardening Characteristics of Magnetite–Anthracite–Calcium Hydroxide Composite Pellets via Carbonation","authors":"MyongJae Kim,&nbsp;JongChol Ri,&nbsp;JongHyok Kim","doi":"10.1134/S0036029526600197","DOIUrl":"10.1134/S0036029526600197","url":null,"abstract":"<p>This study investigates the hardening characteristics of magnetite-anthracite-calcium hydroxide composite pellets carbonated at 600°C in a CO<sub>2</sub> atmosphere, with the objective of ensuring adequate mechanical strength for pre-reduction in shaft kilns. During carbonation, Ca(OH)<sub>2</sub> and Fe<sub>3</sub>O<sub>4</sub> were transformed into CaCO<sub>3</sub> and Fe<sub>2</sub>O<sub>3</sub>, respectively. The influence of iron ore particle size on the post-carbonation strength of composite pellets was systematically examined. Results demonstrate that reducing particle size accelerates the carbonation reaction and significantly enhances pellet strength. Specifically, carbonated pellets prepared from conventional magnetite ore exhibited a compressive strength of approximately 262 N/pellet, whereas those fabricated from ultrafine-pulverized ore achieved strengths reaching 800 N/pellet. These findings indicate that ultrafine-pulverized magnetite concentrate, in combination with coal and calcium hydroxide, can be utilized to produce composite pellets suitable for pre-reduction in shaft kilns utilizing waste heat from smelting reduction furnaces.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"658 - 667"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719160","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
GTN-Based Formability Study of St 12/Al 3105 Two-Layer Sheets in Square Deep Drawing 基于gtn的st12 / al3105双层板材方拉深成形性能研究
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029525600580
N. Givianpour, H. Deilami Azodi, S. Yousefzadeh, S. Mazdak
{"title":"GTN-Based Formability Study of St 12/Al 3105 Two-Layer Sheets in Square Deep Drawing","authors":"N. Givianpour,&nbsp;H. Deilami Azodi,&nbsp;S. Yousefzadeh,&nbsp;S. Mazdak","doi":"10.1134/S0036029525600580","DOIUrl":"10.1134/S0036029525600580","url":null,"abstract":"<p>The deep drawing of multi-layer sheets is crucial for the production of lightweight, high-strength components in the automotive and aerospace industries. This study examines the drawing depth of St12/Al 3105 two-layer sheets in square deep drawing through both experimental and numerical approaches. The Gurson–Tvergaard–Needleman (GTN) damage model, implemented via a UMAT subroutine in ABAQUS/CAE, predicts material failure with errors below 1% compared to experimental results. Increasing St12 layer thickness from 0.7 mm to 1.0 mm enhances drawing depth by 14.3%, while the St12-up configuration outperforms Al 3105-up by 9.6%. Strain rate sensitivity has negligible impact due to low strain rates (&lt;0.01 s<sup>–1</sup>). The calibrated GTN model optimizes formability by capturing void evolution and stress triaxiality, offering a robust framework for designing defect-free components in lightweight manufacturing.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"575 - 584"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719165","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Material Modeling Technique for High Energy Density Lithium-Transition Metal Hybrid Batteries: A DFT Outlook 高能量密度锂过渡金属混合电池的材料建模技术:DFT展望
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600203
Fatemeh Mollaamin,  Majid Monajjemi
{"title":"Material Modeling Technique for High Energy Density Lithium-Transition Metal Hybrid Batteries: A DFT Outlook","authors":"Fatemeh Mollaamin,&nbsp; Majid Monajjemi","doi":"10.1134/S0036029526600203","DOIUrl":"10.1134/S0036029526600203","url":null,"abstract":"<p>Silicon carbide (Si<sub>10</sub>C<sub>20</sub>) has been developed and examined as an anode material for TM-doped LIBs, specifically using Sc, V, and Mn as dopants. These dopants form nanoclusters such as Si<sub>10</sub>C<sub>20</sub>Li<sub>2</sub>, Si<sub>10</sub>C<sub>20</sub>LiSc, Si<sub>10</sub>C<sub>20</sub>LiV, and Si<sub>10</sub>C<sub>20</sub>LiMn. A significant amount of research has been conducted on how these complexes can save energy using computational methods, including analyses of charge density differences (CDD), total density of states (TDOS), and localized orbital locator (LOL) for these hybrid nanoclusters. By adding elements like lithium, sodium, beryllium, and magnesium, the negative charge on carbon can be increased, making it a better electron acceptor in these nanoclusters. A higher ratio of silicon to carbon in these nanoclusters can enhance battery capacity during the energy storage process and improve the battery’s performance at higher rates by increasing electrical conductivity. This suggests that TM doping can significantly enhance the electrochemical performance of Si<sub>10</sub>C<sub>20</sub>, making TM-doped Si<sub>10</sub>C<sub>20</sub> a great candidate for LIBs. These materials are expected to greatly improve the energy storage capacity, the speed at which batteries can charge and discharge, and their longevity in the next generation of lithium-ion batteries.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"685 - 697"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719134","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Effect of the Oxide Scale Structure on the Pickling Efficiency of 45# Steel 氧化皮结构对45#钢酸洗效率的影响
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600094
Borui Zhang, Haoran Jiang, Zhiqiang Yang, Xin Ni, Xusheng Lin, Xiaojiang Liu, Tao Jia
{"title":"Effect of the Oxide Scale Structure on the Pickling Efficiency of 45# Steel","authors":"Borui Zhang,&nbsp;Haoran Jiang,&nbsp;Zhiqiang Yang,&nbsp;Xin Ni,&nbsp;Xusheng Lin,&nbsp;Xiaojiang Liu,&nbsp;Tao Jia","doi":"10.1134/S0036029526600094","DOIUrl":"10.1134/S0036029526600094","url":null,"abstract":"<p>To improve the pickling efficiency of oxide scales formed on hot-rolled 45# steel, this study investigates the influence of oxide-scale microstructure on pickling behavior by employing a series of representative oxide scales generated under simulated coiling conditions. The results demonstrate that oxide scales formed under different coiling parameters exhibit pronounced differences in layered structure, phase constitution, and interfacial characteristics, which in turn lead to significant variations in pickling efficiency. In particular, the presence of continuous metallic Fe layers and eutectoid structures within the oxide scale markedly impedes the pickling process, whereas oxide scales dominated by FeO are more readily removed, thereby facilitating more efficient pickling.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"565 - 574"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719136","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Prediction of Structural Properties and Hydrogen Capacity of the Pd3Mn–nH Intermetallic Compound Pd3Mn-nH金属间化合物的结构性能和氢容量预测
IF 0.3
Russian Metallurgy (Metally) Pub Date : 2026-08-14 DOI: 10.1134/S0036029526600161
Yu. A. Abzaev, S. V. Melentyev, A. A. Klopotov, M. A. Syrtanov, Yu. I. Tyurin
{"title":"Prediction of Structural Properties and Hydrogen Capacity of the Pd3Mn–nH Intermetallic Compound","authors":"Yu. A. Abzaev,&nbsp;S. V. Melentyev,&nbsp;A. A. Klopotov,&nbsp;M. A. Syrtanov,&nbsp;Yu. I. Tyurin","doi":"10.1134/S0036029526600161","DOIUrl":"10.1134/S0036029526600161","url":null,"abstract":"<p>The fundamental mechanisms of hydrogen atom incorporation into the tetragonal lattice of the Pd<sub>3</sub>Mn intermetallic compound (space group <i>I</i>4/<i>mmm</i>, file no. 139) are studied using density functional theory (DFT) and X-ray diffraction. The crystal structure is found to form octahedral interstices coordinated exclusively by palladium atoms (Pd<sub>6</sub>), which is due to the coincidence of their electronegativities (<span>({{chi }_{{{text{Pd}}}}} = {{chi }_{{text{H}}}} = 2.20)</span>) and the optimum cavity radius (~0.53 Å). Dissolution energy calculations show that the dissolution is exothermic for a concentration <i>n</i> ≈ 1.0 (Pd<sub>3</sub>Mn–<i>n</i>H), after which the dissolution energy decreases due to repulsion between H atoms. An analysis of the projected density of electronic states (PDOS) has revealed the following key effects: a shift of the Fermi level by ~0.4 eV deep into the valence band, the appearance of a hybrid peak at ε ≈ −2.5 eV (<i>s</i>(H)–<i>d</i>(Pd)), and the suppression of DOS at the Fermi level indicating an increase in thermodynamic stability. The incorporation of even a single H atom leads to a local lattice distortion and a symmetry lowering from tetragonal (<i>I</i>4/<i>mmm</i>) to triclinic (<i>P</i>1), which is a direct consequence of electronic density localization and the formation of a directional covalent-like bond. The maximum theoretical hydrogen capacity is estimated at 0.80 wt % (for Pd<sub>3</sub>Mn–3H). The obtained results pave the way for the targeted design of intermetallic materials with controlled hydrogen absorption selectivity for sensor and catalytic applications.</p>","PeriodicalId":769,"journal":{"name":"Russian Metallurgy (Metally)","volume":"2026 4","pages":"646 - 651"},"PeriodicalIF":0.3,"publicationDate":"2026-08-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"148719162","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
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