Acta Materialia最新文献

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A Computational High Throughput Search of Symmetric Tilt Grain Boundaries in Cerium Oxide 氧化铈中对称倾斜晶界的计算高通量搜索
IF 9.4 1区 材料科学
Acta Materialia Pub Date : 2025-01-06 DOI: 10.1016/j.actamat.2025.120719
Susanna Vigorito, Joel M. Statham, Joshua S. Tse, Adam R. Symington, Tom L. Underwood, Graeme Watson, Günter Möbus, Stephen C. Parker, Lisa J. Gillie, David J. Cooke, Marco Molinari
{"title":"A Computational High Throughput Search of Symmetric Tilt Grain Boundaries in Cerium Oxide","authors":"Susanna Vigorito, Joel M. Statham, Joshua S. Tse, Adam R. Symington, Tom L. Underwood, Graeme Watson, Günter Möbus, Stephen C. Parker, Lisa J. Gillie, David J. Cooke, Marco Molinari","doi":"10.1016/j.actamat.2025.120719","DOIUrl":"https://doi.org/10.1016/j.actamat.2025.120719","url":null,"abstract":"Cerium dioxide is an important solid electrolyte in energy applications. Interfaces affect its properties, e.g. grain boundary blocking effect, and to begin engineering such properties, we need to control the stability of interfaces. Phenomenological models for interfaces may predict energy as a function of structural parameters, but we need more substantial quantitative results. Here, we apply high-throughput computing to provide a systematic atom level representation of the structures and energetics of grain boundaries for CeO<sub>2</sub>. This search is based on 160 symmetrically independent Coincidence Site Lattice (CSL) mirror-tilt grain boundaries arising from surfaces with Miller indices {hkl} where h, k, and l = 0-9. For each boundary, we perform a “scan” of all possible structures by searching the configurational space of the two adjoining surfaces, which provides a measure of the “configurational availability” of structures accessible via doping or thermal activation. We demonstrate that for known interfaces, structures have been experimentally observed. We elucidate the relationships amongst CSL parameters and formation and cleavage energies. There is a general rule that low formation energies are correlated to low Miller indices, and although largely true, we found also low formation energies for high Miller index {hkl} boundaries, even for the comparatively simple fluorite-structured CeO<sub>2</sub>. Within different classes of grain boundary, formation energies appear to follow the Bulatov-Reed-Kumar model, while cleavage energies do not. All grain boundary structures are presented to facilitate and assist experimental characterization. This computational approach is general and could be applied to any material and any grain boundary class.","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"99 1","pages":""},"PeriodicalIF":9.4,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142934440","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Predicting grain boundary sliding in metallic materials 预测金属材料的晶界滑动
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-06 DOI: 10.1016/j.actamat.2025.120718
Jun-Jing He , Rolf Sandström , Shuai-Rui Lü , Pavel Korzhavyi , Jing Zhang , Hai-Ying Qin , Jia-Bin Liu
{"title":"Predicting grain boundary sliding in metallic materials","authors":"Jun-Jing He ,&nbsp;Rolf Sandström ,&nbsp;Shuai-Rui Lü ,&nbsp;Pavel Korzhavyi ,&nbsp;Jing Zhang ,&nbsp;Hai-Ying Qin ,&nbsp;Jia-Bin Liu","doi":"10.1016/j.actamat.2025.120718","DOIUrl":"10.1016/j.actamat.2025.120718","url":null,"abstract":"<div><div>Grain boundary sliding (GBS) significantly influences the mechanical properties of polycrystalline metals and alloys. A comprehensive set of GBS data spanning 70 years and encompassing 12 material classes under various deformation conditions has been compiled. Analysis identifies strain (<em>ε</em>) and grain size (<em>d</em><sub>g</sub>) as the primary factors influencing GBS displacement in agreement with a previously developed basic model, revealing a linear dependence of GBS displacement on strain and grain size. A major factor in the model is the strain enhancement factor, i.e., the ratio between the creep strain due to GBS and the total creep strain. Utilizing the average strain enhancement factor from the GBS data (0.2), the model demonstrates predictive capabilities across various materials (Fe, ferritic steels, austenitic steels, Al, Mg, Cu, Zn, and their respective alloys), grain sizes (nanometers to micrometers), and strain levels (0.1–161 %) without significant loss in statistical accuracy. Application to creep cavitation further illustrates the usefulness of the model.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"286 ","pages":"Article 120718"},"PeriodicalIF":8.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142929814","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Tailoring the ionic conductivity of composite electrolyte by La-doping regulated Li4Ti5O12 for solid state lithium metal batteries 利用la掺杂调控Li4Ti5O12调整固态锂金属电池复合电解质的离子电导率
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-06 DOI: 10.1016/j.actamat.2025.120720
Feng Gui , Xuan Zhou , Ke Huang , Xue Li , Zhihan Yan , Zhen Luo , Liwen Yang , Jianyu Huang , Gang Wang , Guobao Xu , Xing Ou
{"title":"Tailoring the ionic conductivity of composite electrolyte by La-doping regulated Li4Ti5O12 for solid state lithium metal batteries","authors":"Feng Gui ,&nbsp;Xuan Zhou ,&nbsp;Ke Huang ,&nbsp;Xue Li ,&nbsp;Zhihan Yan ,&nbsp;Zhen Luo ,&nbsp;Liwen Yang ,&nbsp;Jianyu Huang ,&nbsp;Gang Wang ,&nbsp;Guobao Xu ,&nbsp;Xing Ou","doi":"10.1016/j.actamat.2025.120720","DOIUrl":"10.1016/j.actamat.2025.120720","url":null,"abstract":"<div><div>It is urgently required that polyethylene oxide (PEO) based electrolytes exhibit high Li<sup>+</sup> conductivity and exceptional interfacial compatibility at wide temperature. In this study, La-doped two-dimensional (2D) Li<sub>4</sub>Ti<sub>5</sub>O<sub>12</sub> nanosheets (La-LTO NSs) are firstly introduced into PEO (La-LTO/PL) to achieve composite polymer electrolytes (CPEs). The La-doping regulated Li<sub>4</sub>Ti<sub>5</sub>O<sub>12</sub> with high aspect ratio and rich oxygen vacancy can significantly enhance the amorphous region and anchor adequate TFSI<sup>−</sup>. Furthermore, the DFT calculation reveals that enrichment of charge density gather around La element and oxygen vacancies, indicating the stronger interaction between La-LTO NSs and PEO/TFSI<sup>−</sup>. Therefore, the CPEs deliver multiple ion-transport channels including the interface between the La-LTO NSs and PEO, PEO chains and La-LTO NSs, enabling fast Li-ion transport and highly stable interface. As a result, the CPEs exhibit impressive ionic conductivity (2 × 10<sup>−4</sup> S cm<sup>−1</sup> under 30 °C, 1 × 10<sup>−3</sup> S cm<sup>−1</sup> under 60 °C) and steady electrochemical impedance value during 22 days. While the all-solid-state Li|LiFePO<sub>4</sub> (Li|LFP) cells deliver remarkable cycle stability for 400 cycles with 80 % capacity retention at 0.2 C under 30 °C. Moreover, the pouch cell of Li|LFP maintains approximately 92.0 % capacity retention after 200 cycles. This work promotes the applications of CPEs in high-performance solid-state Li batteries.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"286 ","pages":"Article 120720"},"PeriodicalIF":8.3,"publicationDate":"2025-01-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142934441","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Interpretable and physics-informed modeling of solidification in alloy systems: A generalized framework for multi-component prediction 合金系统中凝固的可解释和物理信息建模:多组分预测的广义框架
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-05 DOI: 10.1016/j.actamat.2025.120716
Jaemin Wang , Hyeonseok Kwon , Sang-Ho Oh , Hyoung Seop Kim , Byeong-Joo Lee
{"title":"Interpretable and physics-informed modeling of solidification in alloy systems: A generalized framework for multi-component prediction","authors":"Jaemin Wang ,&nbsp;Hyeonseok Kwon ,&nbsp;Sang-Ho Oh ,&nbsp;Hyoung Seop Kim ,&nbsp;Byeong-Joo Lee","doi":"10.1016/j.actamat.2025.120716","DOIUrl":"10.1016/j.actamat.2025.120716","url":null,"abstract":"<div><div>This study introduces AlloyGCN, a graph-based neural network designed to predict the solidus and liquidus temperatures of multi-element alloys with high accuracy and interpretability. Leveraging a graph representation where nodes and edges capture elemental properties and interactions, AlloyGCN effectively generalizes across diverse alloy compositions, including unseen systems, while requiring less extensive data than traditional thermodynamic methods. Experimental validation across various alloy systems demonstrated the model's reliability, achieving predictive accuracy comparable to CALPHAD calculations. Integration of explainable AI techniques provided valuable insights into the physical factors influencing predictions, and derived empirical equations offer practical tools for alloy design. By combining advanced machine learning with interpretable frameworks, this work contributes to the development of efficient and reliable methods for alloy property prediction and materials discovery.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"286 ","pages":"Article 120716"},"PeriodicalIF":8.3,"publicationDate":"2025-01-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142925146","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Re enhancement effects: Development of a ReaxFFNiAlRe reactive force field for Ni-based superalloys Re增强效应:ni基高温合金ReaxFFNiAlRe反应力场的建立
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-04 DOI: 10.1016/j.actamat.2025.120712
Wan Du , Xue Fan , Bin Xiao , Junxi Sun , Qingqing Wang , Yuchao Tang , Limin Zhang , William A. Goddard , Yi Liu
{"title":"Re enhancement effects: Development of a ReaxFFNiAlRe reactive force field for Ni-based superalloys","authors":"Wan Du ,&nbsp;Xue Fan ,&nbsp;Bin Xiao ,&nbsp;Junxi Sun ,&nbsp;Qingqing Wang ,&nbsp;Yuchao Tang ,&nbsp;Limin Zhang ,&nbsp;William A. Goddard ,&nbsp;Yi Liu","doi":"10.1016/j.actamat.2025.120712","DOIUrl":"10.1016/j.actamat.2025.120712","url":null,"abstract":"<div><div>A reactive metallic force field, ReaxFF<sub>NiAlRe</sub>-S23, has been developed to simulate the mechanical behavior of Ni-Al-Re systems. This force field accurately reproduces density functional theory (DFT) results, including various energies, geometries, and charge distributions, providing a robust platform for computational exploration of alloying effects. Utilizing ReaxFF<sub>NiAlRe</sub>-S23, we conducted tensile molecular dynamics simulations and found that rhenium (Re) significantly enhances mechanical properties, especially when strategically positioned around dislocation cores within the Ni matrix. This improvement is attributed to Re's ability to induce localized atomic disorder, effectively resisting dislocation propagation under external deformation. These findings underscore the critical importance of Re addition and its spatial distribution in the Ni matrix for optimizing the mechanical performance of Ni-based superalloys. Additionally, our study examines the evolution of atomic charges during tensile loading, providing insights into the electronic factors contributing to mechanical strengthening mechanisms. ReaxFF<sub>NiAlRe</sub>-S23 emerges as a powerful computational tool for advancing our understanding of alloying effects in superalloys, facilitating the design of materials with mechanical properties tailored for high-temperature applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"285 ","pages":"Article 120712"},"PeriodicalIF":8.3,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142924592","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
On modeling global grain boundary energy functions 关于全局晶界能量函数的建模
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-04 DOI: 10.1016/j.actamat.2024.120697
A. Morawiec
{"title":"On modeling global grain boundary energy functions","authors":"A. Morawiec","doi":"10.1016/j.actamat.2024.120697","DOIUrl":"10.1016/j.actamat.2024.120697","url":null,"abstract":"<div><div>Grain boundaries affect properties of polycrystalline materials. The influence of a boundary is largely determined by its energy. Grain boundary energy is often portrayed as a function of macroscopic boundary parameters representing grain misorientation and boundary plane inclination. In grain boundary simulation and modeling, many studies neglect structural multiplicity of boundaries, i.e., existence of metastable states, and focus on minimum energy. The minimum energy function restricted to constant misorientation should satisfy Herring’s condition for interface stability. This requirement has been ignored in recent works on grain boundary energy functions. Example violations of the stability condition are shown. Moreover, a simple and natural procedure for constructing a continuous function satisfying the condition is described. Cusps in the energy as a function of boundary plane inclinations arise because of the imposition of the stability condition, and their locations and shapes result from properties of input data. An example of applying the procedure to simulated data is presented.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"286 ","pages":"Article 120697"},"PeriodicalIF":8.3,"publicationDate":"2025-01-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142924596","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"RegionCategory":"材料科学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
引用次数: 0
Microstructural analysis and its correlation to anneal hardening in a cobalt-nickel-based superalloy 钴镍基高温合金的显微组织分析及其与退火硬化的关系
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-03 DOI: 10.1016/j.actamat.2024.120705
Qing Cheng , Fusheng Tan , Tianyu Zhang , Prajna Paramita Mohapatra , Dongsheng Wen , Huahai Mao , Xiaoqing Li , Bin Gan , Mingquan Xu , Xiandong Xu
{"title":"Microstructural analysis and its correlation to anneal hardening in a cobalt-nickel-based superalloy","authors":"Qing Cheng ,&nbsp;Fusheng Tan ,&nbsp;Tianyu Zhang ,&nbsp;Prajna Paramita Mohapatra ,&nbsp;Dongsheng Wen ,&nbsp;Huahai Mao ,&nbsp;Xiaoqing Li ,&nbsp;Bin Gan ,&nbsp;Mingquan Xu ,&nbsp;Xiandong Xu","doi":"10.1016/j.actamat.2024.120705","DOIUrl":"10.1016/j.actamat.2024.120705","url":null,"abstract":"<div><div>Anneal hardening has been commonly observed in single-phase solid solutions, including face-centered cubic (FCC) alloys containing transitional-metal elements. However, the underlying mechanisms governing this effect have remained unclear due to a lack of direct evidence. In this study, we utilize multi-scale <em>in-situ</em> characterizations to thoroughly investigate the microstructural evolution during annealing of an MP35 N (Co<sub>35</sub>Ni<sub>35</sub>Cr<sub>24</sub>Mo<sub>6</sub>, at %) alloy. Our findings reveal negligible differences in the crystal structure, grain boundary (GB) character, and dislocation structure before and after annealing at 550 °C. However, <em>in-situ</em> transmission electron microscopy heating experiments and atomic-resolution energy-dispersive spectroscopy mappings disclose that the 550 °C annealing promotes nanoscale segregation of Mo into GBs, driven by the reduced GB energy. These segregated Mo atoms engage in strong charge exchanges with neighboring atoms, enhancing the GB's cohesive strength and improving the resistance to dislocation motion due to the increased strain field near the GBs. Consequently, the GB strengthening effect is enhanced, leading to significant anneal hardening in the fine-grained sample (3.2 μm) with Mo segregation, while no hardening is observed in the coarse-grained sample (202.2 μm) lacking Mo segregation. Furthermore, we demonstrate that annealing at higher temperatures triggers an interfacial phase transition from the FCC to a <em>μ</em> phase through spinodal decomposition accompanied by significant dislocation recovery, which paradoxically weakens the anneal hardening effect. These findings provide deeper insights into the anneal hardening phenomena and offer valuable guidance for optimizing cold working and heat treatment processes in the further development of high-performance structural alloys.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"286 ","pages":"Article 120705"},"PeriodicalIF":8.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142924593","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Single-crystalline Ni-based superalloy builds using laser-directed energy deposition (L-DED): A multi-scale modeling and experimental approach 使用激光定向能量沉积(L-DED)构建单晶镍基高温合金:一种多尺度建模和实验方法
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-03 DOI: 10.1016/j.actamat.2024.120703
Swapnil Bhure , Divya Nalajala , Abhik Choudhury
{"title":"Single-crystalline Ni-based superalloy builds using laser-directed energy deposition (L-DED): A multi-scale modeling and experimental approach","authors":"Swapnil Bhure ,&nbsp;Divya Nalajala ,&nbsp;Abhik Choudhury","doi":"10.1016/j.actamat.2024.120703","DOIUrl":"10.1016/j.actamat.2024.120703","url":null,"abstract":"<div><div>Additive manufacturing is rapidly becoming a viable alternative for producing complex geometries, making it a potential choice for manufacturing aerospace components. The high-pressure turbine blades in a jet engine not only have complex geometry but also require stringent microstructural specifications such as single-crystallinity. The combination of complexities in the topology and microstructure makes it challenging to identify the right process parameters for the additive manufacturing of these blades. In this paper, we describe an innovative workflow for identifying these parameters, involving physics-based modeling at the melt pool length scale and microstructure modeling at the grain and dendritic length scales. We introduce a novel diffuse-interface-inspired model to simulate the melt pool shape during multi-layer additive manufacturing. The thermal histories obtained from this model are used in a Potts-based microstructure model to determine the approximate texture during solidification. By combining the process and grain-scale model, we determine the parameter space for single-crystalline builds. Experimental analysis confirms that the identified parameters yield single-crystalline microstructures. Furthermore, the thermal histories are utilized in phase-field simulations that consider all the components of the CMSX-4 alloy to determine the primary dendrite arm spacing (PDAS), which, upon comparison with experimental measurements, serves as validation of the solidification conditions derived from the process model. Thus, the complementary use of modeling and experiments provides insights that allow the identification of appropriate additive parameters for epitaxial growth and aid in designing strategies for building complex shapes.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"286 ","pages":"Article 120703"},"PeriodicalIF":8.3,"publicationDate":"2025-01-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142924594","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Anomalous increase in thermal conductivity of Mg solid solutions by co-doping with two solute elements 两种溶质元素共掺杂对Mg固溶体热导率的反常提高
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-02 DOI: 10.1016/j.actamat.2025.120708
Zixin Li , Bo Hu , Fanjin Yao , Zhenfei Jiang , Junfu Zhang , Qianxi Zhang , Jiaxuan Han , Liping Zhou , Fangyuan Sun , Xiaoqin Zeng , Dejiang Li
{"title":"Anomalous increase in thermal conductivity of Mg solid solutions by co-doping with two solute elements","authors":"Zixin Li ,&nbsp;Bo Hu ,&nbsp;Fanjin Yao ,&nbsp;Zhenfei Jiang ,&nbsp;Junfu Zhang ,&nbsp;Qianxi Zhang ,&nbsp;Jiaxuan Han ,&nbsp;Liping Zhou ,&nbsp;Fangyuan Sun ,&nbsp;Xiaoqin Zeng ,&nbsp;Dejiang Li","doi":"10.1016/j.actamat.2025.120708","DOIUrl":"10.1016/j.actamat.2025.120708","url":null,"abstract":"<div><div>Solute atoms inevitably induce lattice distortion in solid solution (matrix), thereby prompting the widespread belief that minimizing solute atom concentration within the Mg matrix (solid solution) is imperative in designing high thermal conductivity Mg alloys. Nevertheless, the aforementioned design approach is summarized from experimental perspectives. This study reveals, for the first time, the direct factors influencing thermal conductivity—specifically, electron motion ability (free electron density (<span><math><mi>n</mi></math></span>) and mean free path of free electrons near the Fermi surface (<span><math><msub><mi>l</mi><mi>F</mi></msub></math></span>))—from a physical essence standpoint. A quantitative physical model of thermal conductivity incorporating these two factors has been established. It is demonstrated that by doping two specific solute elements (one with a larger atomic volume than that of Mg, and the other with a smaller atomic volume than that of Mg; The binding force between the two types of solute atoms must exceed their individual binding forces with Mg) into the Mg matrix could possibly enhance <span><math><msub><mi>l</mi><mi>F</mi></msub></math></span>, thereby improving the thermal conductivity of Mg solid solutions. The method was successfully applied to MgSm(Al) solid solutions and achieved an anomalous increase in thermal conductivity. This suggests that designing high thermal conductivity Mg alloys may not require reducing the concentration of solute atoms in the Mg matrix. This discovery challenges the traditional approach to designing high thermal conductivity Mg alloys and presents broader opportunities for enhancing the diversity and performance of high thermal conductivity Mg alloy systems.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"285 ","pages":"Article 120708"},"PeriodicalIF":8.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142911542","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
Hydrogen-assisted spinodal decomposition in a TiNbZrHfTa complex concentrated alloy 氢辅助下TiNbZrHfTa络合物浓缩合金的旋多分解
IF 8.3 1区 材料科学
Acta Materialia Pub Date : 2025-01-02 DOI: 10.1016/j.actamat.2024.120707
Chengguang Wu , Leonardo Shoji Aota , Jing Rao , Xukai Zhang , Loïc Perrière , Maria Jazmin Duarte , Dierk Raabe , Yan Ma
{"title":"Hydrogen-assisted spinodal decomposition in a TiNbZrHfTa complex concentrated alloy","authors":"Chengguang Wu ,&nbsp;Leonardo Shoji Aota ,&nbsp;Jing Rao ,&nbsp;Xukai Zhang ,&nbsp;Loïc Perrière ,&nbsp;Maria Jazmin Duarte ,&nbsp;Dierk Raabe ,&nbsp;Yan Ma","doi":"10.1016/j.actamat.2024.120707","DOIUrl":"10.1016/j.actamat.2024.120707","url":null,"abstract":"<div><div>Understanding hydrogen-metal interactions is critical for developing refractory complex concentrated alloys (CCAs), applicable to the hydrogen economy. In this study, we revealed a hydrogen-assisted spinodal decomposition phenomenon at the nanoscale in an equiatomic TiNbZrHfTa CCA upon its exposure to H<sub>2</sub> at 500 °C. Such a decomposition pathway was characterized by a periodic compositional modulation with an up-hill diffusion behavior of the principal metallic elements, particularly Zr, over an extended treatment period (from 0.5 h to 2 h) in an H<sub>2</sub> atmosphere, probed by three-dimensional atom probe tomography. Consequently, the decomposed alloy consisted of a needle-shaped phase enriched in Zr and Ti and a phase enriched in Nb and Ta. Crystallographically, the spinodal features aligned preferentially along 〈001〉 directions of the matrix phase to minimize elastic strain energy. To better understand the role of hydrogen in spinodal decomposition, a statistical thermodynamic model was further developed by incorporating hydrogen to predict the phase stability of the TiNbZrHfTa-H system. This analysis suggested that hydrogen destabilizes the single solid-solution phase by expanding the spinodal region. Such nanoscale spinodal decomposition enhanced the hardness and anti-abrasive properties of the investigated alloy. Thus, this study not only provides fundamental insights into the effect of hydrogen on phase stability, but also demonstrates a novel alloy design strategy by introducing hydrogen as an interstitial alloying element to tailor the microstructure.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"285 ","pages":"Article 120707"},"PeriodicalIF":8.3,"publicationDate":"2025-01-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142917574","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":1,"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
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