Materialia最新文献

{"title":"A first-principles investigation of structural, dynamical, electronic and phonon-mediated superconducting properties of B3-TMCs (TM=Pd, Pt) using local, semilocal, and nonlocal functionals","authors":"Abu Bakar ,&nbsp;Muhammad Shahbaz ,&nbsp;A. Afaq","doi":"10.1016/j.mtla.2024.102329","DOIUrl":"10.1016/j.mtla.2024.102329","url":null,"abstract":"<div><div>The density functional theory was employed to study the structure, electronic bands, phonon spectrum, and electron–phonon interactions in PdC and PtC. The functionals like PW (Perdew-Wang), a local density approximation (LDA), PBE (Perdew–Burke–Ernzerhof), a generalized gradient approximation (GGA), along with the nonlocal functionals, rVV10 and vdW-DF3 that include long range electron–electron correlations in the GGA type functionals, were applied to contrast their performances for the said properties. The absence of negative phonon frequencies predicts the dynamical stability of B3 phase of PdC and PtC. The electronic bands from different methods, if corrected for the constant difference of Fermi energies, show an overwhelming agreement for both materials. Nonetheless, the phonon dispersion curves manifest relatively significant differences in the entire Brillouin Zone. The two materials also manifest low-temperature superconductivity in the B3 phase. The acoustic phonons play a predominant role, up to 88% for PdC and 93% for PtC in electron–phonon coupling. The optical phonons give rise to a minor but appreciable part of <span><math><mi>λ</mi></math></span>, up to 20% for PdC and 24% for PtC. Furthermore, vdW-DF3 leads to a value of <span><math><mi>λ</mi></math></span> larger than 1.5 and, consequently, the superconducting transition temperature was calculated with the modified Allen–Dynes equation. It turns out that rVV10 gives the closest agreement with the experimental lattice constant for PtC. Furthermore, vdW-DF3, another nonlocal functional, results in a significant enhancement of <span><math><mi>λ</mi></math></span>, and, hence, the superconducting transition temperatures for both the materials.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102329"},"PeriodicalIF":3.0,"publicationDate":"2025-01-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171419","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}

{"title":"Structurally induced magnetic transitions in layered dichalcogenides MoQ2 (Q = S, Se, Te) and double hydroxides (M2+)6Al3(OH)18[Na(H2O)6](SO4)2 6H2O (M2+ = Mn2+, Fe2+) under mechanical deformation","authors":"L.M. Volkova","doi":"10.1016/j.mtla.2025.102337","DOIUrl":"10.1016/j.mtla.2025.102337","url":null,"abstract":"<div><div>Exploring how mechanical strain can modify the magnetic properties of low-dimensional structures is one of the priorities of straintronics, an area in condensed matter physics. It has been proven by calculating the parameters of magnetic interactions Jij and developing structural/magnetic models of the layered dichalcogenides MoS₂, MoSe₂, MoTe₂ and layered double hydroxides (M²⁺)₆Al₃(OH)₁₈[Na(H₂O)₆](SO₄)₂ 6H2O (M²⁺ = Mn²⁺, Fe²⁺) with a grapheme type structure that magnetic interactions are responsive to the mechanical deformation of their crystal structure. As turned out, the ions in these antiferromagnetic materials are situated in the hexagonal planes close to critical positions. We have thus demonstrated that the fluctuations of the intermediate ions near critical positions due to mechanical strain cause dramatic changes to the magnetic parameters and allow the magnetic properties to be modified by mechanical strain. To be sure, an abundant class of new 2D materials transition-metal-based double hydroxides, whose properties are similar to those of molybdenum-based chalcogenides have promise as materials to be used in straintronics.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102337"},"PeriodicalIF":3.0,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143172290","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}

{"title":"Supply risk-aware alloy discovery and design: A case study on the MoNbTiVW system","authors":"Mrinalini Mulukutla ,&nbsp;Robert Robinson ,&nbsp;Danial Khatamsaz ,&nbsp;Brent Vela ,&nbsp;Trevor Hastings ,&nbsp;Nhu Vu ,&nbsp;Raymundo Arróyave","doi":"10.1016/j.mtla.2024.102332","DOIUrl":"10.1016/j.mtla.2024.102332","url":null,"abstract":"<div><div>Materials design is a critical driver of innovation, yet overlooking the technological, economic, and environmental risks inherent in materials and their supply chains can lead to unsustainable and risk-prone solutions. To address this, we present a novel risk-aware design approach that integrates <em>Supply-Chain Aware Design Strategies</em> into the materials development process. This approach leverages existing language models and text analysis to develop a specialized model for predicting materials feedstock supply risk indices. To efficiently navigate the multi-objective, multi-constraint design space, we employ Batch Bayesian Optimization (BBO), enabling the identification of Pareto-optimal high entropy alloys (HEAs) that balance performance objectives with minimized supply risk. A case study using the MoNbTiVW system demonstrates the efficacy of our approach in four scenarios, highlighting the significant impact of incorporating supply risk into the design process. By optimizing for both performance and supply risk, we ensure that the developed alloys are not only high-performing but also sustainable and economically viable. This integrated approach represents a critical step toward a future where materials discovery and design seamlessly consider sustainability, supply chain dynamics, and comprehensive life cycle analysis.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102332"},"PeriodicalIF":3.0,"publicationDate":"2025-01-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171423","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}

{"title":"Controlling mechanical properties of laser powder bed fused AlSi10Mg through manipulation of laser scan rotation","authors":"Le Zhou ,&nbsp;Haijian Yang ,&nbsp;Holden Hyer","doi":"10.1016/j.mtla.2025.102340","DOIUrl":"10.1016/j.mtla.2025.102340","url":null,"abstract":"<div><div>The microstructure and mechanical properties of laser powder bed fused (LPBF) AlSi10Mg alloys can be controlled by many processing parameters. This study focuses on the scan rotation angle, <em>α</em>, between adjacent layers, and establishes the relationship between <em>α</em> and tensile behavior of the as-built LPBF-processed AlSi10Mg alloy. Near-full density cubic coupons were manufactured using the same processing parameters but with systematic variation of <em>α</em> from 0° to 90°. Microscopic observations and X-ray diffraction analysis showed that differences among various coupons mainly include orientations of the melt pools with respect to the build direction and development of the crystallographic texture. The <em>α=0°</em> coupon and <em>α=30°</em> coupon showed the highest and lowest texture index, although the overall crystallographic texture was mild. Tensile specimens were manufactured horizontally and vertically using either <em>α=0°</em> or <em>α=30°</em>, but with various first layer laser direction with respect to the build plate. Notably, the <em>α=0°</em> specimen that was tested along the laser scan direction showed the largest yield strength (283 MPa) and highest tensile ductility (10.1 %). Quantitative image analysis and fractography were performed on all specimens. Results showed that the melt pool orientation with respect to the tensile direction affected the tensile behavior across the different specimens. This was closely related to the localized strain distribution within the melt pool and along the melt pool boundary for the different melt pool orientations observed. These results demonstrate that the laser scan rotation angle between layers can be used to fine tune the mechanical properties of LPBF AlSi10Mg alloy.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102340"},"PeriodicalIF":3.0,"publicationDate":"2025-01-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171424","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}

{"title":"Impact of lattice distortion and vacancies on magnetism and magnetocaloric effect in Ho3BxC4-x compounds for hydrogen liquefaction","authors":"Lu Tian ,&nbsp;Zhenxing Li ,&nbsp;Haobo Sun ,&nbsp;Zhaojun Mo ,&nbsp;Jun Liu ,&nbsp;Guodong Liu ,&nbsp;Jun Shen","doi":"10.1016/j.mtla.2025.102339","DOIUrl":"10.1016/j.mtla.2025.102339","url":null,"abstract":"<div><div>Hydrogen is increasingly recognized as a clean and sustainable energy carrier, essential for the transition to a low-carbon economy. Efficient storage and transportation of hydrogen necessitate its liquefaction, which requires extremely low temperatures. Traditional hydrogen liquefaction methods, such as the Claude cycle based on Joule-Thomson expansion, are energy-intensive and complex. This study successfully synthesizes Ho₃B_xC_4-x compounds and systematically investigates their crystal structure, electronic structure, magnetic properties, and magnetocaloric effects (MCEs). Through a combination of theoretical calculations and experimental validation, we explore the impact of precise elemental regulation on the magnetocaloric properties of these compounds. Our findings demonstrate that adjusting the boron and carbon content significantly enhances the MCE and effectively controls the magnetic transition temperature. This improvement is attributed to the synergistic effects of lattice distortion, electronic structure modifications, and lattice vacancies. Additionally, varying the carbon content modifies lattice vacancies, further optimizing the magnetic transition temperature. These results present a novel approach for developing sustainable cooling technologies. Furthermore, the tunable elemental composition allows for targeted adjustments to meet specific cooling requirements, thereby broadening the application scope of these materials.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102339"},"PeriodicalIF":3.0,"publicationDate":"2025-01-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171392","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}

{"title":"Hypergravity promoted mechanical degradation in CuZn alloy","authors":"Yisheng Zheng ,&nbsp;Lilin Xie ,&nbsp;Hui Lu ,&nbsp;Jixiang Cai ,&nbsp;Yadi Zhai ,&nbsp;Yanhui Chen ,&nbsp;Xiaodong Han","doi":"10.1016/j.mtla.2025.102338","DOIUrl":"10.1016/j.mtla.2025.102338","url":null,"abstract":"<div><div>The mechanical behavior and properties of materials under extreme conditions have always been the focus of materials science research, as they determine the stability and safety of various application settings. The extreme conditions of the hypergravity environment have long been simplified to conventional stress conditions, and their actual effect on the mechanical behavior and properties of materials remains to be verified. Here we specifically delve into the mechanical properties of CuZn alloys subjected to hypergravity conditions. Notably, we observe a decrease in both modulus of elasticity and hardness as hypergravity stress and gradient stresses intensified. Intriguingly, similar degradations in mechanical properties are evident in CuZn alloys exposed to gradient stresses under normal gravity, deviating from the typical work hardening response under standard stress. This anomalous behavior is proposed to stem from the heightened dislocation mobility facilitated by stress gradients and hypergravity, which subsequently diminishes the dislocation hardening effect. Our findings offer valuable insights into the mechanical behavior of materials under hypergravity, enhancing our comprehension of how materials evolve mechanically in extreme environments.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102338"},"PeriodicalIF":3.0,"publicationDate":"2025-01-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171394","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}

{"title":"Effect of aging at 700 °C on the microstructure, phase transformations, and mechanical properties of low-activation austenitic steel","authors":"Igor Litovchenko ,&nbsp;Sergey Akkuzin ,&nbsp;Nadezhda Polekhina ,&nbsp;Kseniya Spiridonova ,&nbsp;Valeria Osipova ,&nbsp;Anna Kim ,&nbsp;Evgeny Moskvichev ,&nbsp;Vyacheslav Chernov","doi":"10.1016/j.mtla.2025.102335","DOIUrl":"10.1016/j.mtla.2025.102335","url":null,"abstract":"<div><div>The effect of aging at 700 °C for 100 h on the microstructure, phase transformations, and mechanical properties of a new high-manganese low-activation austenitic steel is studied. It is shown that a long-term high-temperature exposure results in the precipitation of dispersed particles of M₂₃C₆ carbides. The formation of these particles occurs at grain boundaries, incoherent and coherent twin boundaries, and inside grains. Particles precipitated along grain boundaries have the form of discontinuous or continuous thin films. At incoherent twin boundaries, M₂₃C₆ carbides precipitate in the form of parallel thin plates lying along the {111} crystallographic planes of austenite at a certain angle to these boundaries. At coherent twin boundaries, these particles have the form of thin plates parallel to the twinning plane, and their transverse dimensions are limited by the thickness of twins. Inside grains, M₂₃C₆ particles can have the shape of rhomboids or cuboids. The grain and twin structure remains stable during aging. The precipitation of dispersed carbides affects the strength and plastic properties of the steel. After aging of the quenched steel, the yield strength increases slightly, while the elongation decreases by 1.5–1.8 times. After aging of the cold rolled steel, the yield strength decreases by 1.3 times at all studied temperatures (20, 650, and 700 °C). In this case, the elongation to failure at 20 °C decreases by 1.7 times, while at high temperatures its values change little. The effect of dispersed M₂₃C₆ particles on the strength and plastic properties of the steel is discussed.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102335"},"PeriodicalIF":3.0,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143172234","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}

{"title":"Strain-enhanced diffusion of Cr in nanostructured IF steel under surface mechanical rolling treatment","authors":"S. Zhang ,&nbsp;Y.B. Lei ,&nbsp;Q. Jiao ,&nbsp;Z.B. Wang","doi":"10.1016/j.mtla.2025.102336","DOIUrl":"10.1016/j.mtla.2025.102336","url":null,"abstract":"<div><div>A nanostructured surface layer was produced on IF steel by means of surface mechanical rolling treatment (SMRT). Subsequently, the diffusion behavior of Cr was studied in the nanostructured surface layer under deformation by depositing a thin Cr coating and re-submitting to SMRT. The results revealed that an ultra-high diffusion coefficient (∼2.9 × 10⁻¹⁶ m² s^-1) is achieved at room temperature, resulting in the formation of a (Cr, Fe) solid solution transition region between Cr coating and nanostructured substrate. The extra-fast diffusion should be induced by the high strain and strain rate exerted by SMRT, as well as the existence of various grain boundaries, in the near surface layer of IF steel.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102336"},"PeriodicalIF":3.0,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171393","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}

{"title":"Tailored heat treatments to enhance performance in additive manufactured HAYNES® 282® superalloy","authors":"Abdul Shaafi Shaikh ,&nbsp;Emil Eriksson ,&nbsp;Magnus Hörnqvist Colliander ,&nbsp;Kevin Minet-Lallemand ,&nbsp;Eduard Hryha","doi":"10.1016/j.mtla.2025.102334","DOIUrl":"10.1016/j.mtla.2025.102334","url":null,"abstract":"<div><div>While additive manufacturing (AM) has made considerable strides towards industrialization in recent years, its application to superalloys is still limited. This is in part because superalloys manufactured by AM often show anisotropic mechanical properties and creep performance inferior to their cast or wrought counterparts. HAYNES® 282® (282 alloy) is one such alloy which originated in wrought form but has been rapidly adopted in AM. However, AM 282 alloy currently shows deficient high temperature performance relative to wrought 282 alloy, especially when conventional heat treatment is applied to the AM alloy. This study aims to understand how AM and specifically powder bed fusion – laser beam (PBF-LB) processed 282 alloy compares to wrought 282 alloy in terms of microstructure and mechanical properties, and how these can be improved by different heat treatment regimes. 282 alloy manufactured by PBF-LB was subjected to three different solution heat treatments: the conventional solution heat treatment at 1135 °C, a high temperature solution treatment at 1250 °C, and hot isostatic pressing (HIP) at 1250 °C. All materials were double aged at 1010 °C and 788 °C. Mechanical testing showed that solution treatments at 1250 °C reduced anisotropy relative to the typical 1135 °C solution treatment, especially at high temperature. Most significantly, creep rupture life at 927 °C and 89 MPa was doubled (reaching &gt;300 h compared to 115 h for wrought), and minimum creep rate was reduced by an order of magnitude even compared to the wrought counterpart. The improved high temperature mechanical performance was correlated with more equiaxed and coarse grains, tortuous grain boundaries, frequent twins, and specific grain boundary microstructure. The study highlights the critical role of grain structure in high temperature performance, and demonstrates the necessity of tailored heat treatments for enhancing the properties of AM superalloys<span><span>¹</span></span>.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102334"},"PeriodicalIF":3.0,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143171420","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}

{"title":"Structure, thermal stability and microstructural properties of Bi4V2-x(Cu-Li)xO11-7x/4 solid solution (0.1 ≤ x ≤ 0.3)","authors":"W. Mhaira ,&nbsp;A. Agnaou ,&nbsp;R. Essalim ,&nbsp;M. Zaghrioui ,&nbsp;T. Chartier ,&nbsp;C. Autret ,&nbsp;A. Ammar","doi":"10.1016/j.mtla.2024.102333","DOIUrl":"10.1016/j.mtla.2024.102333","url":null,"abstract":"<div><div>The structural, thermal, and spectroscopic properties of Bi₄V_2-x(Cu-Li)_xO_11-7x/4 (0.1 ≤ x ≤ 0.5) compounds were investigated to explore the effects of copper and lithium substitution on the material's crystalline structure and phase transitions. X-ray diffraction (XRD) analysis revealed that increasing the substitution level from x = 0.1 to x = 0.3 resulted in phase transitions from monoclinic to orthorhombic, and eventually to tetragonal, with the solid solution limit at x = 0.3. The crystallinity and porosity showed an inverse relationship as the substitution rate increased, with crystallite size enlarging from x = 0.1 to x = 0.2, and a defect-trapping effect at higher substitutions (x = 0.3 and x = 0.4). Differential thermal analysis (DTA) and thermogravimetric analysis (TG) indicated significant endothermic transitions, with a peak at 698°C corresponding to the melting of a secondary phase isostructural to Bi₈V₂O₁₇. High-temperature XRD (HT-XRD) analysis further supported the phase transitions, while Raman spectroscopy showed shifts in the V-O bond stretching vibrations with increasing substitution. The study concluded that substitution with copper and lithium modifies the thermal stability, crystallinity, and phase behaviour of BiCuLiVOx compounds, highlighting their potential in various applications requiring high-temperature stability and ionic conductivity.</div></div>","PeriodicalId":47623,"journal":{"name":"Materialia","volume":"39 ","pages":"Article 102333"},"PeriodicalIF":3.0,"publicationDate":"2024-12-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143172233","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}