Acta Materialia最新文献_第9页

Geometric modeling of kink-bands involving basal and prismatic slips in hexagonal crystal structures 六方晶体结构中涉及基滑移和棱柱滑移的扭结带的几何建模

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-30 DOI: 10.1016/j.actamat.2025.121304

Xueyu Zhang , Ryutaro Matsumura , Yuri Shinohara , Koji Hagihara , Tomonari Inamura

{"title":"Geometric modeling of kink-bands involving basal and prismatic slips in hexagonal crystal structures","authors":"Xueyu Zhang , Ryutaro Matsumura , Yuri Shinohara , Koji Hagihara , Tomonari Inamura","doi":"10.1016/j.actamat.2025.121304","DOIUrl":"10.1016/j.actamat.2025.121304","url":null,"abstract":"<div><div>This study develops a geometric model of kinks involving both basal and prismatic slip (referred to as prismatic-basal kink hereafter) in hexagonal lattice based on the Rank-1 condition, to investigate the impact of prismatic slip on the geometry of kinks. We derive analytical equations for the misorientation and boundary orientation of prismatic-basal kinks. The results indicate that the introduction of prismatic slip causes a gradual shift of the misorientation axis toward the c-axis, deviating from its original orientation perpendicular to the c-axis. This trend aligns with previous experimental studies that report the c-axis component of misorientation resulting from prismatic slip, based on intragranular misorientation axis analysis. Rank-1 analysis of connected kinks demonstrates that both wedge and twist disclinations may emerge at the junction. Furthermore, mechanical analysis confirms a trade-off relationship between prismatic slip and basal slip at ridge-kinks when Gibbs energy reaches stationary points. This relationship is validated by the slip-induced shear magnitude distribution estimated from crystal orientation data, which is collected via electron backscatter diffraction (EBSD) at a ridge-kink in compressed Mg<sub>85</sub>Zn<sub>9</sub>Y<sub>6</sub> (at. %) alloy.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121304"},"PeriodicalIF":8.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144515419","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

The mean angle of displacement (MAD) as a simple parameter for determining the degree of ordering of hexagonal arrays 将平均位移角（MAD）作为确定六边形阵列有序度的一个简单参数

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-30 DOI: 10.1016/j.actamat.2025.121300

Dariusz Siemiaszko, Małgorzata Norek

{"title":"The mean angle of displacement (MAD) as a simple parameter for determining the degree of ordering of hexagonal arrays","authors":"Dariusz Siemiaszko, Małgorzata Norek","doi":"10.1016/j.actamat.2025.121300","DOIUrl":"10.1016/j.actamat.2025.121300","url":null,"abstract":"<div><div>Highly ordered porous materials formed by spontaneous self-ordering processes, such as anodic aluminum oxide (AAO), are considered future materials for a broad range of applications in nanotechnology. However, the degree of pore arrangement varies depending on the parameters used in the production process. The numerous methods developed in the past underscore the importance of precisely determining the pore ordering quality to better understand the connection between the pore growth mechanism and the processing parameters used to fabricate the porous structure. A simple and reliable method is also necessary to compare the results obtained by various research groups directly. Previous methods have either involved overly complicated mathematical formulas or failed to provide a single-value quantitative parameter that directly reflects the pore ordering quality. In this work, we present a new and original method, along with accompanying software, for calculating the degree of ordering in hexagonal arrays. The method determines the degree of order via a straightforward parameter called the mean angle of displacement (MAD), which is based on easily comprehensible mathematical formulas. This quantitative method can be applied to structures with any degree of ordering, from very poor to highly ordered structures. Additionally, the MAD parameter can be used to produce colored ordering maps that clearly show the domain size and boundaries, disordered regions, and point defects in the porous structure.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121300"},"PeriodicalIF":8.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144565621","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

Enhanced deep-freezing magneto- and elasto-caloric effects by modifying lattice anharmonicity and electronic structures 通过改变晶格非调和性和电子结构来增强深度冷冻磁和弹性热效应

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-30 DOI: 10.1016/j.actamat.2025.121302

Xiao-Ming Huang , Ying Zhao , Xiaowen Hao , Hua-You Xiang , Jin-Han Yang , Chin-Wei Wang , Wenyun Yang , Cuiping Zhang , Binru Zhao , Jie Ma , Zongbin Li , Yafei Kuang , Liang Zuo , Xin Tong , Hai-Le Yan , Qingyong Ren

{"title":"Enhanced deep-freezing magneto- and elasto-caloric effects by modifying lattice anharmonicity and electronic structures","authors":"Xiao-Ming Huang , Ying Zhao , Xiaowen Hao , Hua-You Xiang , Jin-Han Yang , Chin-Wei Wang , Wenyun Yang , Cuiping Zhang , Binru Zhao , Jie Ma , Zongbin Li , Yafei Kuang , Liang Zuo , Xin Tong , Hai-Le Yan , Qingyong Ren","doi":"10.1016/j.actamat.2025.121302","DOIUrl":"10.1016/j.actamat.2025.121302","url":null,"abstract":"<div><div>Designing the high-performance magneto- or elasto-caloric effect in NiMnIn-based alloys with spin-lattice coupling in a deep-freezing temperature range of ∼200 K to ∼255 K is challenging due to the limited lattice entropy change |Δ<em>S</em><sub>lat</sub>| and large negative contribution of magnetic entropy change |Δ<em>S</em><sub>mag</sub>| during phase transitions. In this work, we systematically study the first-order magneto-structural transition in NiMnIn-based alloys by <em>in-situ</em> microstructural characterizations, physical property measurements, and first-principles calculations. A multi-element alloying strategy involving Cu and Ga co-doping is proposed to manipulate the phase transition. The co-doping reduces the lattice anharmonicity and thermal expansion coefficient of the martensitic phase, leading to an increase in the unit cell volume change Δ<em>V</em> and |Δ<em>S</em><sub>lat</sub>|. It also modifies the electronic density of states, causing a decrease in the magnetization change Δ<em>M</em> and |Δ<em>S</em><sub>mag</sub>|. The relief of the lattice mismatch reduces hysteresis losses in the refrigeration cycle. These synergetic effects yield excellent magneto- and elasto-caloric effects, with the effective magnetocaloric refrigeration capacity reaching up to ∼182 J kg<sup>-1</sup> under the magnetic field of 5 T or an adiabatic temperature change of −4 K under a low field of 1.5 T and an adiabatic temperature change of −7 K with the strain of 5 % at ∼230 K for the first field application. In addition, a cyclic MCE |Δ<em>T</em><sub>ad</sub>| of 1.4 K and a cyclic eCE |Δ<em>T</em><sub>ad</sub>| of 3.1 K are obtained. The excellent properties of co-doping alloy offer a potential solution for solid-state deep-freezing refrigeration.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121302"},"PeriodicalIF":8.3,"publicationDate":"2025-06-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144549397","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

A comprehensive Ai-driven framework for predictive design of grained materials: Case study on nanoglass 颗粒材料预测设计的综合ai驱动框架：以纳米玻璃为例

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-28 DOI: 10.1016/j.actamat.2025.121292

Alireza Edalatmanesh, Maryam Mahnama

{"title":"A comprehensive Ai-driven framework for predictive design of grained materials: Case study on nanoglass","authors":"Alireza Edalatmanesh, Maryam Mahnama","doi":"10.1016/j.actamat.2025.121292","DOIUrl":"10.1016/j.actamat.2025.121292","url":null,"abstract":"<div><div>Designing materials with specific mechanical properties requires a comprehensive understanding of the process-structure-property relationships. Traditional methods, such as experimental approaches and computational simulations, tend to be resource-intensive, time-consuming, and often lack scalability. To address these challenges, this study develops a novel artificial intelligence based framework aimed at the predictive design of grained materials, with a particular focus on nanoglasses (NGs), which offer unique tunable microstructures compared to conventional metallic glasses (MGs). The framework incorporated a novel microstructure quantification technique, dimensionality reduction, and machine learning models to enable both mechanical property prediction and inverse design. A key component is the angular 3D chord length distribution (A3DCLD), a microstructure characterization method that effectively captures the spatial features of NGs, overcoming the limitations associated with 2D approaches. Moreover, the integration of conditional variational autoencoders allows for inverse design by generating optimal process-structure combinations for desired mechanical properties, thus providing a data-driven approach to material design. Evaluations show that the framework not only predicts mechanical properties with high accuracy but also optimizes processing parameters and resulting microstructures to achieve specific mechanical behaviors. While the framework has been demonstrated using NGs, its adaptability allows it to be applied to various types of grained materials, significantly broadening its potential impact beyond this particular material system.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121292"},"PeriodicalIF":8.3,"publicationDate":"2025-06-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144503997","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

Deconvoluting the effects of austenite grain size and shape on the strain-induced martensitic transformation in medium-Mn steels 消除奥氏体晶粒尺寸和形状对中锰钢应变诱导马氏体相变的影响

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-27 DOI: 10.1016/j.actamat.2025.121298

Jie Luo , Artem Arlazarov , Michael Preuss , Christopher Hutchinson

{"title":"Deconvoluting the effects of austenite grain size and shape on the strain-induced martensitic transformation in medium-Mn steels","authors":"Jie Luo , Artem Arlazarov , Michael Preuss , Christopher Hutchinson","doi":"10.1016/j.actamat.2025.121298","DOIUrl":"10.1016/j.actamat.2025.121298","url":null,"abstract":"<div><div>A key design challenge in advanced high strength steels (AHSS) is to control the mechanical stability of the retained austenite. This is a challenge because of the interplay of several influencing factors such as austenite chemistry, size, shape and surroundings. In addition, this understanding must be developed at both the local grain level, as well as the macroscopic level and this requires a systematic characterisation combining both macroscopic and local measurements. This study used a multi-technique characterisation method coupling quasi in-situ micro-DIC (digital image correlation), electron back-scattered diffraction (EBSD) and in-situ neutron diffraction (ND) to deconvolute austenite grain size and shape effects on its mechanical stability in a medium-Mn steel. The processing of the steel was controlled via intercritical annealing so that the austenite of different sizes and shapes had the same chemistry (confirmed by SEM/TEM EDX). Statistical analyses unambiguously reveal an intrinsic size effect (i.e. smaller grains are more stable), confirming previous reports. Furthermore, we demonstrate, for the austenite size and shape ranges we consider, that the so-called shape effect is simply an ‘effective’ size effect when analysed based on the local strain experienced by austenite grains prior to transformation.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121298"},"PeriodicalIF":8.3,"publicationDate":"2025-06-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144503904","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

Discovering elemental effects on hydrogen storage in TiMn2-type alloys using explainable machine learning 使用可解释的机器学习发现元素对timn2型合金储氢的影响

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-27 DOI: 10.1016/j.actamat.2025.121297

Jaemin Wang , Si-Won Jin , Young-Kook Lee , Jae-Hyeok Shim , Byeong-Joo Lee

引用次数: 0

Quantifying precursors to void nucleation and coalescence in aluminum 铝中空穴成核和聚结前驱物的定量分析

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-26 DOI: 10.1016/j.actamat.2025.121295

Jose Javier Solano , Sven E. Gustafson , Philip J. Noell , Krzysztof S. Stopka , Jun-Sang Park , Peter Kenesei , Kyle Johnson , Michael D. Sangid

{"title":"Quantifying precursors to void nucleation and coalescence in aluminum","authors":"Jose Javier Solano , Sven E. Gustafson , Philip J. Noell , Krzysztof S. Stopka , Jun-Sang Park , Peter Kenesei , Kyle Johnson , Michael D. Sangid","doi":"10.1016/j.actamat.2025.121295","DOIUrl":"10.1016/j.actamat.2025.121295","url":null,"abstract":"<div><div>Ductile rupture is a common failure mode for engineering alloys. It is generally comprised of three mechanisms: void nucleation at secondary particles, void growth, and coalescence of voids. Conventional models for ductile rupture have limited precision for predicting macroscopic failure. This is partially because they have been corroborated using ex-situ observations of these three mechanisms and calibrated by macroscopic strain or stress metrics. In this study, in-situ high-energy X-ray characterization was conducted to correlate sites of void nucleation via particle cracking and sites of void growth with grain-scale metrics. Here it is shown that particle cracking is not predicated by elevated stress metrics, which disagrees with classical models. Instead, particle cracking tended to occur for the largest, least spherical particles. This trend persisted on the aggregate-scale and within individual neighborhoods around particles. Furthermore, an Eshelby analysis illuminated a statistically significant increase in maximum principal stress within a cracked particle, compared to an uncracked particle. In-situ observations also revealed two separate examples of intragranular void growth comprised of flat, <em>crack-like</em> features that grew showing alignment with slip systems of the highest resolved shear stress. Post-mortem fractography revealed a secondary population of dimples on these <em>crack-like</em> features, implying that void sheeting may be occurring during this <em>crack-like</em> void growth. These in-situ observations imply that classical models for void growth, that assume a homogenous medium, should be extended to account for the anisotropic grain-level behavior to correctly capture distinct features of void nucleation and growth.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121295"},"PeriodicalIF":8.3,"publicationDate":"2025-06-26","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144503826","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 the nucleation and interaction mechanisms of hexagonal close packed (HCP) martensite in a Fe50Mn30Co10Cr10 high entropy alloy Fe50Mn30Co10Cr10高熵合金中六方紧密堆积（HCP）马氏体的形核及相互作用机制

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-25 DOI: 10.1016/j.actamat.2025.121293

Lipeng Ding , Yanxiang Liang , Yaoyao Weng , Jian Tu , Zhihong Jia , Qing Liu , Thomas Pardoen , Hosni Idrissi

{"title":"On the nucleation and interaction mechanisms of hexagonal close packed (HCP) martensite in a Fe50Mn30Co10Cr10 high entropy alloy","authors":"Lipeng Ding , Yanxiang Liang , Yaoyao Weng , Jian Tu , Zhihong Jia , Qing Liu , Thomas Pardoen , Hosni Idrissi","doi":"10.1016/j.actamat.2025.121293","DOIUrl":"10.1016/j.actamat.2025.121293","url":null,"abstract":"<div><div>The nucleation and interaction mechanisms of hexagonal close packed (ε-HCP) martensite in a Fe<sub>50</sub>Mn<sub>30</sub>Co<sub>10</sub>Cr<sub>10</sub> high entropy alloy were investigated using atomic-resolution scanning transmission electron microscopy and molecular dynamic simulations. We demonstrate that the nucleation of ε-HCP is controlled by the activation of different mechanisms, including the six-plane and stair-rod cross-slip mechanisms. The nature of the intricate interaction mechanisms between two conjugated ε lamellae are highly dependent on the level of deformation and on the difference of thickness between the two crossing ε-HCP. Various absorption and transmission mechanisms of the incoming ε-HCP across the primary ε-HCP are revealed, involving local lattice rotation, the formation of new boundaries as well as stress induced twinning and phase transformation at the intersection sites. The synergy/competition between these mechanisms is discussed and compared with recent literature. These findings shed new light on the elementary mechanisms at the origin the remarkable strain hardening capacity of this category of high entropy alloys.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121293"},"PeriodicalIF":8.3,"publicationDate":"2025-06-25","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144479485","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

Fundamental understanding of oxygen vacancy energetics in rocksalt Mg(CuNiCoZn)O high entropy oxide from DFT and experiments 基于DFT和实验的岩盐高熵氧化物Mg(CuNiCoZn)O氧空位热力学的基本认识

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-24 DOI: 10.1016/j.actamat.2025.121291

Oriyomi Opetubo , Ting Shen , Rajendra Bordia, Dilpuneet S Aidhy

{"title":"Fundamental understanding of oxygen vacancy energetics in rocksalt Mg(CuNiCoZn)O high entropy oxide from DFT and experiments","authors":"Oriyomi Opetubo , Ting Shen , Rajendra Bordia, Dilpuneet S Aidhy","doi":"10.1016/j.actamat.2025.121291","DOIUrl":"10.1016/j.actamat.2025.121291","url":null,"abstract":"<div><div>In contrast to single or double cation-based oxides, high entropy oxides (HEOs) consist of equi- or near equimolar concentration of multiple cations randomly distributed on a crystal lattice. The random distribution causes a diverse set of nearest-neighbor environments due to different cation radii and electronegativities around the oxygen atoms. Consequently, a range of bonding environments and oxygen vacancy formation energies (<em>E<sub>vf</sub></em>) are observed. In this paper, using a combination of density functional theory (DFT) calculations and thermogravimetric experiments supported by X-ray structural characterization, we: (1) elucidate the quantitative and qualitative variations of <em>E<sub>vf</sub></em> in various derivatives of Mg(CuNiCoZn)O; (2) show that the presence of Cu reduces <em>E<sub>vf</sub></em> leading to higher concentration of oxygen vacancies after reduction; (3) lower <em>E<sub>vfs</sub></em> are due to the cation valence charge and electronegativity; (4) there is significant lattice distortion which is noticeably higher in the presence of Cu atoms that then affects the oxygen vacancy volumes; and (5) <em>E<sub>vf</sub></em> increases with increase in the oxygen vacancy volumes. Finally, the effect of nearest neighbor cation environment on <em>E<sub>vf</sub></em> is characterized. This work advances the understanding of HEOs at the intersection of composition, atomic structure and oxygen vacancies. This understanding will help design HEOs for a range of electrochemical applications where oxygen vacancies play a critical role.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"296 ","pages":"Article 121291"},"PeriodicalIF":8.3,"publicationDate":"2025-06-24","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144370978","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

Transformation from Weaire-Phelan packing to thermally stable Euler crystals in polycrystalline face-centered cubic metals 多晶面心立方金属中从Weaire-Phelan堆积到热稳定欧拉晶体的转变

IF 8.3 1区材料科学

Acta Materialia Pub Date : 2025-06-24 DOI: 10.1016/j.actamat.2025.121289

Dan Yang , Xiaoming Su , Hongtao Xue , Xiuyan Li , Zhaohui Jin

引用次数: 0