Pub Date : 2024-07-02DOI: 10.1557/s43578-024-01375-9
Liang Wang, Lei Zhang, Wenshan Yu
Structures and energetics of grain boundaries (GBs) can significantly modulate various properties of polycrystals. Previous studies focus on the ground-state GB structures of β-SiC while the metastable states are poorly understood. Herein, atomistic simulations are employed to generate metastable structures for a series of (leftlangle {001} rightrangle) symmetric tilt GBs in β-SiC. Structural units (SUs) based on the edge dislocation core structures are defined to characterize the GB structures. All GB structures can be divided into four types according to their different constituent SUs. Various distributions, orderings and combinations of SUs can generate multiple metastable structures with different GB energies. Furthermore, our calculations of low-angle GB energies agree well with the theoretical predictions based on the continuum elasticity theory. Our findings not only enhance the fundamental understanding of the (meta)stable grain boundary energetics and structural characteristics but also have significant implications for micro-structure design and grain boundary engineering in polycrystalline SiC.
Graphical abstract
晶界（GB）的结构和能量能显著调节多晶体的各种特性。以往的研究主要集中于β-SiC的基态晶界结构，而对其蜕变态却知之甚少。在此，我们采用原子模拟的方法生成了一系列β-SiC中的（左/角{001} 右/角）对称倾斜GB的可迁移结构。根据边缘位错核心结构定义了结构单元（SU），以表征国标结构。根据不同的组成 SU，所有 GB 结构可分为四种类型。SU的不同分布、排序和组合可产生具有不同GB能量的多种可迁移结构。此外，我们对低角度 GB 能量的计算与基于连续弹性理论的理论预测非常吻合。我们的发现不仅加深了对（元）稳定晶界能量和结构特征的基本理解，而且对多晶 SiC 的微结构设计和晶界工程具有重要意义。
{"title":"Revisiting the structures and energies of β-SiC $$leftlangle {001} rightrangle$$ symmetric tilt grain boundaries","authors":"Liang Wang, Lei Zhang, Wenshan Yu","doi":"10.1557/s43578-024-01375-9","DOIUrl":"https://doi.org/10.1557/s43578-024-01375-9","url":null,"abstract":"<p>Structures and energetics of grain boundaries (GBs) can significantly modulate various properties of polycrystals. Previous studies focus on the ground-state GB structures of <i>β</i>-SiC while the metastable states are poorly understood. Herein, atomistic simulations are employed to generate metastable structures for a series of <span>(leftlangle {001} rightrangle)</span> symmetric tilt GBs in <i>β</i>-SiC. Structural units (SUs) based on the edge dislocation core structures are defined to characterize the GB structures. All GB structures can be divided into four types according to their different constituent SUs. Various distributions, orderings and combinations of SUs can generate multiple metastable structures with different GB energies. Furthermore, our calculations of low-angle GB energies agree well with the theoretical predictions based on the continuum elasticity theory. Our findings not only enhance the fundamental understanding of the (meta)stable grain boundary energetics and structural characteristics but also have significant implications for micro-structure design and grain boundary engineering in polycrystalline SiC.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141512258","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-07-02DOI: 10.1557/s43578-024-01378-6
M. Girija, T. Sampath Kumar
Biomedical material advancements have resulted in an increasing demand for innovative and high-performance Akermanite (AKT-Ca2MgSi2O7) ceramics developed for a diverse range of uses. This study conducts a comparative analysis and development of porous AKT structures, employing three distinct synthesis methods: ball milling, sol–gel, and a combining both processes. The objective is to evaluate the microstructural properties, porosity levels, mechanical strength, and bioactivity of the AKT. XRD study confirms the phase purity at 1300 °C, and FT-IR identified the respective functional groups present in the material composition. SEM analysis revealed the porous structure (~ 3–6 μm) of AKT samples, which had a uniform distribution. The results suggest that the combination process enhances the structural and functional properties of Akermanite. Biomineralization study reveals that hydroxyapatite formation was attained after 21 days. The achieved compressive strength is 193 ± 5 MPa. The outcome of the antibacterial activity against S. aureus and E. coli test strains suggests that viable material for orthopedic applications.
{"title":"A comparative investigation on the development of porous-structured Akermanite (Ca2MgSi2O7) via ball milling, sol–gel, and combination (hybrid) process for orthopedic applications","authors":"M. Girija, T. Sampath Kumar","doi":"10.1557/s43578-024-01378-6","DOIUrl":"https://doi.org/10.1557/s43578-024-01378-6","url":null,"abstract":"<p>Biomedical material advancements have resulted in an increasing demand for innovative and high-performance Akermanite (AKT-Ca<sub>2</sub>MgSi<sub>2</sub>O<sub>7</sub>) ceramics developed for a diverse range of uses. This study conducts a comparative analysis and development of porous AKT structures, employing three distinct synthesis methods: ball milling, sol–gel, and a combining both processes. The objective is to evaluate the microstructural properties, porosity levels, mechanical strength, and bioactivity of the AKT. XRD study confirms the phase purity at 1300 °C, and FT-IR identified the respective functional groups present in the material composition. SEM analysis revealed the porous structure (~ 3–6 μm) of AKT samples, which had a uniform distribution. The results suggest that the combination process enhances the structural and functional properties of Akermanite. Biomineralization study reveals that hydroxyapatite formation was attained after 21 days. The achieved compressive strength is 193 ± 5 MPa. The outcome of the antibacterial activity against <i>S. aureus</i> and <i>E. coli</i> test strains suggests that viable material for orthopedic applications.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-07-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141512261","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-26DOI: 10.1557/s43578-024-01381-x
Kristen L. Scotti, Peter W. Voorhees, David C. Dunand
To investigate naphthalene as a suspending fluid for freeze-casting applications, sterically stabilized suspensions of copper microparticles suspended in liquid naphthalene are directionally solidified in a Bridgman furnace. Colonies of nearly particle-free naphthalene lamellae, interspersed with particle-enriched interlamellar regions, are predominantly aligned in the direction of the imposed thermal gradient. As furnace translation velocities decrease from 80 to 6.5 μm s−1, the thickness of naphthalene lamellae increases. For the lowest velocity, a transition to a lensing microstructure (with naphthalene bands aligned perpendicular to the solidification direction) is observed in central regions of samples. For all velocities, the naphthalene lamellae show (i) secondary dendritic arms on one of their sides and (ii) are thinnest within core regions relative to peripheral regions (closest to the crucible walls). Together, these observations suggest the presence of buoyancy-driven convection during solidification.
{"title":"Lamellar structures in directionally solidified naphthalene suspensions","authors":"Kristen L. Scotti, Peter W. Voorhees, David C. Dunand","doi":"10.1557/s43578-024-01381-x","DOIUrl":"https://doi.org/10.1557/s43578-024-01381-x","url":null,"abstract":"<p>To investigate naphthalene as a suspending fluid for freeze-casting applications, sterically stabilized suspensions of copper microparticles suspended in liquid naphthalene are directionally solidified in a Bridgman furnace. Colonies of nearly particle-free naphthalene lamellae, interspersed with particle-enriched interlamellar regions, are predominantly aligned in the direction of the imposed thermal gradient. As furnace translation velocities decrease from 80 to 6.5 μm s<sup>−1</sup>, the thickness of naphthalene lamellae increases. For the lowest velocity, a transition to a lensing microstructure (with naphthalene bands aligned perpendicular to the solidification direction) is observed in central regions of samples. For all velocities, the naphthalene lamellae show (i) secondary dendritic arms on one of their sides and (ii) are thinnest within core regions relative to peripheral regions (closest to the crucible walls). Together, these observations suggest the presence of buoyancy-driven convection during solidification.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141507185","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
BaTiS3, a quasi-1D complex chalcogenide, has gathered considerable scientific and technological interest due to its giant optical anisotropy and electronic phase transitions. However, the synthesis of high-quality BaTiS3 crystals, particularly those featuring crystal sizes of millimeters or larger, remains a challenge. Here, we investigate the growth of BaTiS3 crystals utilizing a molten salt flux of either potassium iodide, or a mixture of barium chloride and barium iodide. The crystals obtained through this method exhibit a substantial increase in volume compared to those synthesized via the chemical vapor transport method, while preserving their intrinsic optical and electronic properties. Our flux growth method provides a promising route toward the production of high-quality, large-scale single crystals of BaTiS3, which will greatly facilitate advanced characterizations of BaTiS3 and its practical applications that require large crystal dimensions. Additionally, our approach offers an alternative synthetic route for other emerging complex chalcogenides.
{"title":"Molten flux growth of single crystals of quasi-1D hexagonal chalcogenide BaTiS3","authors":"Huandong Chen, Shantanu Singh, Hongyan Mei, Guodong Ren, Boyang Zhao, Mythili Surendran, Yan-Ting Wang, Rohan Mishra, Mikhail A. Kats, Jayakanth Ravichandran","doi":"10.1557/s43578-024-01379-5","DOIUrl":"https://doi.org/10.1557/s43578-024-01379-5","url":null,"abstract":"<p>BaTiS<sub>3</sub>, a quasi-1D complex chalcogenide, has gathered considerable scientific and technological interest due to its giant optical anisotropy and electronic phase transitions. However, the synthesis of high-quality BaTiS<sub>3</sub> crystals, particularly those featuring crystal sizes of millimeters or larger, remains a challenge. Here, we investigate the growth of BaTiS<sub>3</sub> crystals utilizing a molten salt flux of either potassium iodide, or a mixture of barium chloride and barium iodide. The crystals obtained through this method exhibit a substantial increase in volume compared to those synthesized via the chemical vapor transport method, while preserving their intrinsic optical and electronic properties. Our flux growth method provides a promising route toward the production of high-quality, large-scale single crystals of BaTiS<sub>3</sub>, which will greatly facilitate advanced characterizations of BaTiS<sub>3</sub> and its practical applications that require large crystal dimensions. Additionally, our approach offers an alternative synthetic route for other emerging complex chalcogenides.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141507186","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
This research article focused on 3D-printed multilayered polymer composite materials, with a particular emphasis on ceramic and carbon polymer composite materials. To evaluate the mechanical performance of a multilayered composite structure, ceramic polymer composite (CPC) materials were used layer by layer with carbon-reinforced polymer composite (CRPC) layers. Tensile, compression, flexural, and differential scanning calorimetry tests were carried out on 3D-printed CPC, CRPC, and Functionally Graded Multilayered Material (FGMLM) composite structures. The results indicated that FGMLM laminates exhibited increases of 12.4%, 6.4%, and 9.8% in tensile, flexural, and compressive strength, respectively, compared with CRPC laminates; these experimental values were validated by finite element analysis. Further, fractography analysis of the FGMLM was carried out using scanning electron microscopy to provide insights into the structural characteristics. It was indicated that strong interfacial bonding was found between the laminated carbon and ceramic layers.
{"title":"Characteristic investigation of carbon/ceramic-based functionally graded multilayered composite materials","authors":"Arunkumar Thirugnanasamabandam, Ramasamy Nallamuthu","doi":"10.1557/s43578-024-01376-8","DOIUrl":"https://doi.org/10.1557/s43578-024-01376-8","url":null,"abstract":"<p>This research article focused on 3D-printed multilayered polymer composite materials, with a particular emphasis on ceramic and carbon polymer composite materials. To evaluate the mechanical performance of a multilayered composite structure, ceramic polymer composite (CPC) materials were used layer by layer with carbon-reinforced polymer composite (CRPC) layers. Tensile, compression, flexural, and differential scanning calorimetry tests were carried out on 3D-printed CPC, CRPC, and Functionally Graded Multilayered Material (FGMLM) composite structures. The results indicated that FGMLM laminates exhibited increases of 12.4%, 6.4%, and 9.8% in tensile, flexural, and compressive strength, respectively, compared with CRPC laminates; these experimental values were validated by finite element analysis. Further, fractography analysis of the FGMLM was carried out using scanning electron microscopy to provide insights into the structural characteristics. It was indicated that strong interfacial bonding was found between the laminated carbon and ceramic layers.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141507130","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-25DOI: 10.1557/s43578-024-01377-7
Ghaleb Saleh Ghaleb Al-Duhni, Veeru Jaiswal, Mudit Khasgiwala, John L. Volakis, Markondeya Raj Pulugurtha
Electromagnetic interference (EMI) shielding has been a fundamental challenge because of the low wave impedances with monolithic metallic shields at low frequencies. Multilayered structures are considered an alternative to traditional monolithic shielding materials. This paper investigates such multilayered conductors of cobalt–nickel–iron alloy (CoNiFe) and copper (Cu) to illustrate their superiority over conventional monolithic shields. Modeling, simulations, and measurements demonstrate improved shielding when multilayered stacks are used against magnetic field sources. Furthermore, the stack-ups have excellent shielding even with a thickness of 5 µm. At least 40 dB of additional shielding effectiveness is achieved across 30–1000 MHz as compared to single-layer shielding from monolithic Cu of the same thickness. These innovative stack-ups also exhibit superior shielding when compared to multilayered stacks and shielding materials in literature. Additionally, these stack-ups are fabricated using standard substrate processes such as electroplating. Consequently, this approach becomes commercially viable and applicable to future electronic systems.
{"title":"Cu–CoNiFe multilayered stack for low- and intermediate-frequency magnetic shielding","authors":"Ghaleb Saleh Ghaleb Al-Duhni, Veeru Jaiswal, Mudit Khasgiwala, John L. Volakis, Markondeya Raj Pulugurtha","doi":"10.1557/s43578-024-01377-7","DOIUrl":"https://doi.org/10.1557/s43578-024-01377-7","url":null,"abstract":"<p>Electromagnetic interference (EMI) shielding has been a fundamental challenge because of the low wave impedances with monolithic metallic shields at low frequencies. Multilayered structures are considered an alternative to traditional monolithic shielding materials. This paper investigates such multilayered conductors of cobalt–nickel–iron alloy (CoNiFe) and copper (Cu) to illustrate their superiority over conventional monolithic shields. Modeling, simulations, and measurements demonstrate improved shielding when multilayered stacks are used against magnetic field sources. Furthermore, the stack-ups have excellent shielding even with a thickness of 5 µm. At least 40 dB of additional shielding effectiveness is achieved across 30–1000 MHz as compared to single-layer shielding from monolithic Cu of the same thickness. These innovative stack-ups also exhibit superior shielding when compared to multilayered stacks and shielding materials in literature. Additionally, these stack-ups are fabricated using standard substrate processes such as electroplating. Consequently, this approach becomes commercially viable and applicable to future electronic systems.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141512263","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-21DOI: 10.1557/s43578-024-01371-z
Karthik Palaniappan, H. Murthy, Balkrishna C. Rao
Understanding the crystallographic texture is of paramount importance for the suppression of segmentation in chips with refined microstructure in Ti–6Al–4V alloy. Segmentation is pronounced at all cutting speeds thereby hindering grain refinement in chips. This study illustrates that the crystallographic texture, not ductility, controls the segmentation in chips. The initial workpiece texture is modified by cold-rolling to 30% and 40% thickness reduction prior to cutting. The microstructure of chips revealed a gradual transformation of morphology from segmented to continuous. The suppression of chip segmentation stems from the texture of the workpiece. Texture studies of workpieces have revealed that the sheets exhibited a strong transverse texture which gradually becomes weak during cold-rolling. The weak transverse texture rather than ductility, obtained from the tensile experiments, is responsible for the continuous shear in chips.
{"title":"On suppression of chip segmentation during cutting of Ti–6Al–4V alloy through control of texture rather than ductility","authors":"Karthik Palaniappan, H. Murthy, Balkrishna C. Rao","doi":"10.1557/s43578-024-01371-z","DOIUrl":"https://doi.org/10.1557/s43578-024-01371-z","url":null,"abstract":"<p>Understanding the crystallographic texture is of paramount importance for the suppression of segmentation in chips with refined microstructure in Ti–6Al–4V alloy. Segmentation is pronounced at all cutting speeds thereby hindering grain refinement in chips. This study illustrates that the crystallographic texture, not ductility, controls the segmentation in chips. The initial workpiece texture is modified by cold-rolling to 30% and 40% thickness reduction prior to cutting. The microstructure of chips revealed a gradual transformation of morphology from segmented to continuous. The suppression of chip segmentation stems from the texture of the workpiece. Texture studies of workpieces have revealed that the sheets exhibited a strong transverse texture which gradually becomes weak during cold-rolling. The weak transverse texture rather than ductility, obtained from the tensile experiments, is responsible for the continuous shear in chips.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141507184","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-19DOI: 10.1557/s43578-024-01362-0
Ananya Chattaraj, Aloke Kanjilal, Vijay Kumar
β-W is a potential candidate for spintronic devices, but its formation is a challenge as it is metastable and is stabilized by O doping. Here, using ab initio calculations, we study N doping in W and find it to favor octahedral interstitial sites in α-W but tetrahedral interstitial sites in β-W. The solution energy of N in both α- and β-W is endothermic that makes a transition from α to β-W difficult. However, calculations on interaction of N and N2 on small clusters of W for reactive deposition of W films show that N2 dissociates on W clusters leading to the incorporation of N in the W film. Further ab initio molecular dynamics simulations on N and O co-doping in α- and β-W show that the β phase becomes energetically favorable over α-W making it possible to form β-W with low O doping and its applications in devices.
Graphical abstract
β-W是自旋电子器件的潜在候选材料，但它的形成是一个挑战，因为它是易陨落的，需要通过掺杂O来稳定。在此，我们利用 ab initio 计算研究了 W 中的 N 掺杂，发现它有利于 α-W 中的八面体间隙位点，但有利于 β-W 中的四面体间隙位点。N 在 α- 和 β-W 中的溶解能都是内热的，这使得从 α 到 β-W 的转变变得困难。然而，对用于反应沉积 W 薄膜的小 W 簇上的 N 和 N2 的相互作用进行的计算表明，N2 在 W 簇上解离，导致 N 加入 W 薄膜中。关于 N 和 O 在 α- 和 β-W 中共同掺杂的进一步 ab initio 分子动力学模拟表明，β 相在能量上比 α-W 更有利，从而有可能形成低 O 掺杂的 β-W，并将其应用于设备中。
{"title":"Effects of nitrogen and oxygen co-doping on α to β phase transition in tungsten","authors":"Ananya Chattaraj, Aloke Kanjilal, Vijay Kumar","doi":"10.1557/s43578-024-01362-0","DOIUrl":"https://doi.org/10.1557/s43578-024-01362-0","url":null,"abstract":"<p>β-W is a potential candidate for spintronic devices, but its formation is a challenge as it is metastable and is stabilized by O doping. Here, using ab initio calculations, we study N doping in W and find it to favor octahedral interstitial sites in α-W but tetrahedral interstitial sites in β-W. The solution energy of N in both α- and β-W is endothermic that makes a transition from α to β-W difficult. However, calculations on interaction of N and N<sub>2</sub> on small clusters of W for reactive deposition of W films show that N<sub>2</sub> dissociates on W clusters leading to the incorporation of N in the W film. Further ab initio molecular dynamics simulations on N and O co-doping in α- and β-W show that the β phase becomes energetically favorable over α-W making it possible to form β-W with low O doping and its applications in devices.</p><h3 data-test=\"abstract-sub-heading\">Graphical abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141507243","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-18DOI: 10.1557/s43578-024-01370-0
Jiahao Qian, Yang Li, Jialiang Hou, Shaojie Wu, Yun Zou
Machine learning (ML) is progressively supplanting conventional trial-and-error approaches for designing alloys with desirable properties. In this study, four ML regression models were utilized to identify high-entropy alloys (HEAs) with high hardness within the Fe–Co–Ni–Cr system. The Bayesian optimized deep learning (BO-DL) method yielded the highest prediction accuracy (R2 = 0.93). Notably, the BO-DL method is no longer limited to a single HEA system and now can target different alloy systems composed of more elements with reliable prediction results. Furthermore, a genetic algorithm was utilized to search for HEAs with high hardness. The accuracy and reliability of the predictions were experimentally verified. As-cast Fe5Co20Ni10Cr30Al5Ti30 HEA exhibited a remarkable hardness of 890 HV, which is one of the highest for alloys in the Fe–Co–Ni–Cr system. The methodologies and framework proposed in this study can serve as a blueprint for facilitating the design of HEAs.
Graphical Abstract
在设计具有理想特性的合金时，机器学习（ML）正逐步取代传统的试错法。本研究利用四种 ML 回归模型来识别铁-铜-镍-铬体系中具有高硬度的高熵合金 (HEA)。贝叶斯优化深度学习（BO-DL）方法的预测精度最高（R2 = 0.93）。值得注意的是，BO-DL 方法不再局限于单一的 HEA 系统，现在可以针对由更多元素组成的不同合金系统得出可靠的预测结果。此外，还利用遗传算法来寻找高硬度的 HEA。实验验证了预测的准确性和可靠性。铸件 Fe5Co20Ni10Cr30Al5Ti30 HEA 的硬度高达 890 HV，是铁-钴-镍-铬体系中硬度最高的合金之一。本研究提出的方法和框架可作为促进 HEA 设计的蓝图。
{"title":"Accelerating the development of Fe–Co–Ni–Cr system HEAs with high hardness by deep learning based on Bayesian optimization","authors":"Jiahao Qian, Yang Li, Jialiang Hou, Shaojie Wu, Yun Zou","doi":"10.1557/s43578-024-01370-0","DOIUrl":"https://doi.org/10.1557/s43578-024-01370-0","url":null,"abstract":"<p>Machine learning (ML) is progressively supplanting conventional trial-and-error approaches for designing alloys with desirable properties. In this study, four ML regression models were utilized to identify high-entropy alloys (HEAs) with high hardness within the Fe–Co–Ni–Cr system. The Bayesian optimized deep learning (BO-DL) method yielded the highest prediction accuracy (<i>R</i><sup><i>2</i></sup> = 0.93). Notably, the BO-DL method is no longer limited to a single HEA system and now can target different alloy systems composed of more elements with reliable prediction results. Furthermore, a genetic algorithm was utilized to search for HEAs with high hardness. The accuracy and reliability of the predictions were experimentally verified. As-cast Fe<sub>5</sub>Co<sub>20</sub>Ni<sub>10</sub>Cr<sub>30</sub>Al<sub>5</sub>Ti<sub>30</sub> HEA exhibited a remarkable hardness of 890 HV, which is one of the highest for alloys in the Fe–Co–Ni–Cr system. The methodologies and framework proposed in this study can serve as a blueprint for facilitating the design of HEAs.</p><h3 data-test=\"abstract-sub-heading\">Graphical Abstract</h3>\u0000","PeriodicalId":16306,"journal":{"name":"Journal of Materials Research","volume":null,"pages":null},"PeriodicalIF":2.7,"publicationDate":"2024-06-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"141512262","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":4,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2024-06-17DOI: 10.1557/s43578-024-01369-7
Kai-Hung Yang, Yizhong Liu, Shelby A. Skoog, Roger J. Narayan
Diphenyl(2,4,6-trimethylbenzoyl) phosphine oxide (TPO) fabricated into nanoparticle form with increased water dispersibility has enabled broader applications for the bioprinting of hydrogel scaffolds. In this study, the use of TPO NP as a photoinitiator for bioprinting gelatin methacrylate (GelMA) was compared with commonly used lithium phenyl-2,4,6-trimethylbenzoylphosphinate (LAP) photoinitiator by assessing the physico-chemical properties, mechanical strength, gelation kinetics, resistance to flow, absorptivity in different solvents, and biological responses. The results demonstrated that the physico-chemical and mechanical properties of the GelMA were similar using LAP and TPO nanoparticles (NP) for crosslinking. The significant cytotoxicity observed in cells exposed to the GelMA with TPO NP suggests that cell-embedded bioprinting may not be feasible and that removal of toxicant may be needed to utilize GelMA scaffolds crosslinked with TPO NP for biological applications. The results of this study provide a framework for future studies that will consider the microstructure and in vitro properties of GelMA.
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