Acta MaterialiaPub Date : 2026-03-01Epub Date: 2026-01-13DOI: 10.1016/j.actamat.2026.121929
Hye-Hyun Ahn , Jae Hur , Guanglong Xu , Won-Seok Ko
{"title":"Atomistic insights into structural ordering effects on martensitic transformations in Mg–Sc shape memory alloys","authors":"Hye-Hyun Ahn , Jae Hur , Guanglong Xu , Won-Seok Ko","doi":"10.1016/j.actamat.2026.121929","DOIUrl":"10.1016/j.actamat.2026.121929","url":null,"abstract":"<div><div>Mg–Sc shape memory alloys exhibit exceptionally low density but suffer from very low transformation temperatures. Here, we combine first-principles calculations, phonon analysis, molecular dynamics simulations, and hybrid Monte Carlo/molecular dynamics to uncover the atomic-scale mechanisms governing phase transformations in Mg–Sc alloys. Our results reveal that partial atomic ordering is essential for reversible martensitic transformations, with partially ordered B2 austenite and B19 martensite structures being thermodynamically favored over their disordered counterparts across compositions of 15–25 at.% Sc. This ordered transformation pathway exhibits remarkable composition sensitivity: reducing Sc content progressively stabilizes martensite relative to austenite, driving increases in the transformation temperature consistent with reported experimental trends. This comprehensive atomistic understanding provides a clear strategy for developing ambient-temperature lightweight SMAs through compositional optimization and controlled ordering.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121929"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145962468","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2026-01-01DOI: 10.1016/j.actamat.2025.121893
Hao Zhou , Hua Wang , Yikai Wang , Ranran Li , Heye Fu , Hong Zhao , Cuishuang Jiang , Tingting Yu , Xia Sun , Maoshuai He , Wenxian Wei , Tao Yang
{"title":"Deep activating lattice oxygen of NiFeOOH through Zn, W co-modulation for efficient catalyst towards alkaline water oxidization","authors":"Hao Zhou , Hua Wang , Yikai Wang , Ranran Li , Heye Fu , Hong Zhao , Cuishuang Jiang , Tingting Yu , Xia Sun , Maoshuai He , Wenxian Wei , Tao Yang","doi":"10.1016/j.actamat.2025.121893","DOIUrl":"10.1016/j.actamat.2025.121893","url":null,"abstract":"<div><div>Hydrogen has been widely recognized as one of the most promising energy carriers for addressing the increasingly environmental and energy challenges. Producing hydrogen through water electrolysis is highly sustainable and renewable, but is limited by the sluggish kinetics of the anodic oxygen evolution reaction (OER). We propose a Zn-W co-modulation strategy, which enhances the lattice oxygen chemistry of oxyhydroxides from both thermodynamics and kinetics simultaneously. Particularly, a Zn, W optimized ultrathin NiFeOOH nanosheet catalyst achieves an overpotential of 159 mV at 10 mA cm<sup>-2</sup> and a Tafel slope of 40.02 mV dec<sup>‑1</sup>. Density functional theory analysis demonstrates the enhancement mechanism, regarding the existence of unhybridized O<sub>L</sub>-2<em>p</em> electrons, the increase of Mot Hubbard <em>U</em> parameter, the upshift of O-2<em>p</em> band and the downshift of lower Hubbard band, the weakening of Ni-O bond and the increase of disordered configuration. Moreover, Gibbs free energy analysis reveals that the OER process on the NiFeOOH catalyst follows Adsorbate Evolution Mechanism (AEM) pathway with Ni sites as the catalytic sites, which shifts to the competition between AEM and Lattice Oxygen Oxidation Mechanism (LOM) on Zn-NiFeOOH, and with Fe sites as AEM catalytic sites, and then shifts to efficient LOM pathway on ZnW-NiFeOOH. This work highlights the importance of enhancing OER efficiency by simultaneously promoting the thermodynamics and kinetics of LOM pathway, and will inspire the work to seek effective strategies based on band engineering.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121893"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145883377","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2026-01-05DOI: 10.1016/j.actamat.2026.121903
Sai Liu , Xiaopeng Hu , Guangsheng Chen , Shenxiang Luo , Yu Zou , Jinwei Guo , Wang Zhu
{"title":"Unraveling the composition-dependent CMAS corrosion resistance in A6B2O17 (A = Hf, Zr; B = Ta, Nb) ceramics: An experimental and first-principles study","authors":"Sai Liu , Xiaopeng Hu , Guangsheng Chen , Shenxiang Luo , Yu Zou , Jinwei Guo , Wang Zhu","doi":"10.1016/j.actamat.2026.121903","DOIUrl":"10.1016/j.actamat.2026.121903","url":null,"abstract":"<div><div>Despite their promise as candidates for thermal barrier coatings (TBCs), the engineering application of A<sub>6</sub>B<sub>2</sub>O<sub>17</sub> (<em>A</em> = Hf, Zr; <em>B</em> = Ta, Nb) ceramics is currently limited by a lack of comprehensive understanding regarding their CMAS corrosion behavior and underlying mechanisms. This paper addresses this gap by elucidating the governing effects of compositional modulation and corrosion conditions on the CMAS corrosion performance of these ceramics, integrating experimental and first-principles theoretical approaches. The results demonstrate that while all compositions exhibit similar corrosion products and resistance mechanisms, A<sub>6</sub>Ta<sub>2</sub>O<sub>17</sub> (particularly Hf<sub>6</sub>Ta<sub>2</sub>O<sub>17</sub>) displays superior corrosion resistance. This enhanced performance is attributed to a combination of factors, including its exceptional thermodynamic stability, reduced Ca<sup>2+</sup> diffusivity, the significant barrier effect of its dense corrosion product layer, and stronger interfacial bonding strength. Corrosion-induced spallation in Zr<sub>6</sub>B<sub>2</sub>O<sub>17</sub> primarily stems from two factors: the phase transformation of ZrO<sub>2</sub> and an inherently weak interfacial bonding strength. Moreover, while an elevated Ca/Si ratio increases the aggressiveness of CMAS melts, the formation of a dense corrosion product layer on the ceramic surface effectively mitigates this detrimental effect.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121903"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145902593","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2025-11-17DOI: 10.1016/j.actamat.2025.121737
Q.F. He , S.H. Ma , D.H. Chung , H. Wang , Z.Q. Chen , Z.Y. Ding , Q. Yu , J.H. Luan , Q. Wang , F. Zhang , H.B. Lou , Q.S. Zeng , J.F. Gu , S.J. Zhao , Y. Yang
{"title":"Polytypic phase transformation of topologically close-packed phase enabled toughening in multi-principal-element eutectic alloy","authors":"Q.F. He , S.H. Ma , D.H. Chung , H. Wang , Z.Q. Chen , Z.Y. Ding , Q. Yu , J.H. Luan , Q. Wang , F. Zhang , H.B. Lou , Q.S. Zeng , J.F. Gu , S.J. Zhao , Y. Yang","doi":"10.1016/j.actamat.2025.121737","DOIUrl":"10.1016/j.actamat.2025.121737","url":null,"abstract":"<div><div>Topologically close-packed (TCP) phases like Laves phase are prevalent in high-performance engineering alloys but are traditionally associated with notorious brittleness at room temperature, often degrading toughness even at trace concentrations. Here, we report the design of a metastable, multi-principal-element TCP phase (designated M phase) in a complex eutectic alloy that exhibits both high strength and unusual deformability which are incomparable with conventional TCP phases. The remarkable properties originate from that the M phase can undergo a reversible, shear-activated polytypic transformation to C14 Laves phase under stress - a deformation mechanism not previously observed in conventional TCP phases. This shear-activated transformation dramatically enhances energy dissipation, enabling intrinsic crack-tip plasticity despite containing ∼50 vol% TCP phases, ultimately achieving a record room-temperature fracture toughness of 62 MPa∙m<sup>0.5</sup> for TCP-containing alloys. Furthermore, the transformation’s reversibility imparts extraordinary thermomechanical processability: the alloy withstands compressive strains exceeding 75 % without failure through controlled cyclic loading—plasticity levels previously thought unattainable for TCP-rich materials. These findings reveal a transformative physical mechanism for toughening intrinsically brittle intermetallics and open a new paradigm for designing strong, ductile, and processable structural materials via metastable TCP phase engineering.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121737"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145531761","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2025-12-24DOI: 10.1016/j.actamat.2025.121872
Fatih Uzun, Alexander M. Korsunsky
{"title":"Eigenstrain tomography: full-field residual stress reconstruction via polycrystalline diffraction projections","authors":"Fatih Uzun, Alexander M. Korsunsky","doi":"10.1016/j.actamat.2025.121872","DOIUrl":"10.1016/j.actamat.2025.121872","url":null,"abstract":"<div><div>Residual stresses play a critical role in the performance and integrity of engineering components, yet their three-dimensional characterization remains a long-standing challenge. Eigenstrain-based and tomographic reconstruction methods for residual stress characterization have each advanced this field, but along independent paths: the former embeds experimental data within mechanics-based inverse formulations, while the latter recovers internal fields from projection data. Both approaches, however, face inherent limitations when applied independently. Eigenstrain tomography unifies these perspectives in a mechanics-informed framework. It determines each eigenstrain tensor component’s contribution to the measured residual elastic strain from axial lattice-strain measurements obtained from two-dimensional polycrystalline diffraction projections, and reconstructs a physically admissible three-dimensional residual stress and strain fields that include all tensor components and is consistent with the measured data and mechanical constraints. In the present implementation, the input data are restricted to the axial lattice-strain component parallel to the rotation axis, corresponding to a tomography configuration based on a single measured strain component, although the formulation remains directly extendable to multiple components when such measurements are available. The reconstruction process utilizes a continuum-mechanics framework that enforces equilibrium and total-strain compatibility to ensure physically consistent fields. This study demonstrates the approach on laser powder bed fusion additive-manufacturing specimens of the CM247LC superalloy and the AlSi7Mg alloy, with validation against neutron diffraction, synchrotron diffraction, and the contour method.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121872"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145822722","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}
{"title":"Effect of grain boundary types on He bubble evolution in Ni-based alloys: Experiment and molecular dynamics simulation","authors":"Ruichen Duan , Zhenbo Zhu , Ping Yu , Juan Ding , Hefei Huang","doi":"10.1016/j.actamat.2025.121894","DOIUrl":"10.1016/j.actamat.2025.121894","url":null,"abstract":"<div><div>Accumulation of He bubbles at grain boundaries (GBs) during operation of Ni-based alloys in molten salt reactors (MSRs) directly induces GB embrittlement, which is the primary cause of mechanical degradation. This study combines high-temperature He ion irradiation experiments and molecular dynamics (MD) simulations to systematically investigate He bubble distribution across various GBs. TEM characterization reveals that increasing GB energy correlates with decreased bubble size but increased number density, He concentration, and swelling. MD simulations of twelve EBSD-selected GBs confirm these trends and demonstrate that He atom evolution kinetics govern bubble characteristics. By quantifying He-GB binding energies and He diffusion behavior, their combined effect on bubble characteristics is revealed: with increasing GB energy, higher He-GB binding energy drives greater He accumulation. Coupled with this accumulation, the slower diffusion characteristic of high-energy GBs restricts He mobility, promoting a higher number density and smaller bubble sizes. Further analysis of atomic density, activation energies, and diffusion coefficients elucidates the fundamental relationships between GB energy, binding energy, and diffusion rates. These findings and quantitative relationships provide a theoretical basis for optimizing GB selection and designing irradiation-resistant Ni-based alloys for advanced reactor applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121894"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145922980","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2025-12-30DOI: 10.1016/j.actamat.2025.121887
Suyeon Baek, Soong-Keun Hyun, Yongseon Kim
{"title":"Understanding the chlorine adsorption mechanism on carbon surfaces for Li-Cl battery cathodes","authors":"Suyeon Baek, Soong-Keun Hyun, Yongseon Kim","doi":"10.1016/j.actamat.2025.121887","DOIUrl":"10.1016/j.actamat.2025.121887","url":null,"abstract":"<div><div>With growing interest in Li–Cl batteries as a next-generation energy storage system, an efficient method for storing Cl at the cathode is required. To elucidate the primary mechanisms of Cl adsorption on carbon surfaces and to propose effective electrode design strategies, a theoretical investigation based on atomistic simulations has been performed. The Cl adsorption is found to be governed by the amount of free Cl generated upon delithiation, the number of surface carbon atoms with dangling bonds that act as adsorption sites, and a minimum separation between adsorbed Cl atoms, which is determined in this study to be ∼2.8 Å. Physicochemical analysis indicates that this separation originates from electrostatic repulsion between adsorbates, arising from the slight ionic character of the predominantly covalent Cl–C bond, thereby placing the observed distance between the covalent and ionic diameters of Cl. This required minimum distance is identified as the key factor that ultimately determines the Cl adsorption density and the specific capacity of the carbon cathode. Based on this finding, an outlook on cathode energy density is presented, indicating that a carbon specific surface area exceeding 760 m²/g for a Li/Cl system and 1500 m²/g for a Li/SOCl₂ system is necessary for competitiveness. While this assumes efficient utilization of the adsorbent surface, the high migration energy barrier of adsorbed Cl (∼1.4 eV) suggests that enabling smooth transport of Cl prior to adsorption is also a critical design consideration.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121887"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145923066","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2025-12-22DOI: 10.1016/j.actamat.2025.121862
Ying Fang, Paul R. Ohodnicki, Guofeng Wang
{"title":"First principles based investigation of magnetic dilution effect on spin ordering in spinel Ni1−xZnxFe2O4 crystal","authors":"Ying Fang, Paul R. Ohodnicki, Guofeng Wang","doi":"10.1016/j.actamat.2025.121862","DOIUrl":"10.1016/j.actamat.2025.121862","url":null,"abstract":"<div><div>Incorporation of diamagnetic Zn at the tetrahedral sublattice in spinel Ni<sub>1-x</sub>Zn<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> has been established to increase occupancy of magnetic Fe at the octahedral sublattice while diluting magnetic superexchange interaction between the two sublattices. Herein, a first principles based computational study was performed to predict the ground-state spin configuration and saturation magnetization as a function of Zn content for quantitative elaboration of magnetic dilution effect in Ni<sub>1-x</sub>Zn<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub>. Specifically, twenty-three superexchange constants were derived from a dataset containing the energies and magnetic moments predicted from density functional theory and used in a greedy-search algorithm to identify the ground-state spin ordering of spinel crystal at an atomic scale. The predicted saturation magnetization of Ni<sub>1-x</sub>Zn<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> exhibited an increase with increasing Zn content up to 0.594, at which a maximum value of 6.18 μ<sub>B</sub>/f.u. is achieved, and then a decrease with further increased Zn content. More importantly, computational results reveal in Ni<sub>1-x</sub>Zn<sub>x</sub>Fe<sub>2</sub>O<sub>4</sub> that the antiferromagnetic interaction within the octahedral sublattice could be stronger than that across the two sublattices if Zn content is higher than 0.65, resulting in a collapse in ferrimagnetic spin ordering, with possibility of misalignment depending strongly on the number of Zn neighbors surrounding those magnetic cations at the octahedral sublattice.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121862"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145829838","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2026-01-15DOI: 10.1016/j.actamat.2026.121934
Cheng Gong , Weixin Li , Xuan He , Xing Du , Daheng Wang , Hui Chen , Wei Fang , Haijun Zhang , Lei Zhao , Yang Chai
{"title":"“Charge pump-ion pump” coupling in moss-like CoNiFeMnZn-LDH/Ni heterostructures for efficient electrocatalytic water splitting","authors":"Cheng Gong , Weixin Li , Xuan He , Xing Du , Daheng Wang , Hui Chen , Wei Fang , Haijun Zhang , Lei Zhao , Yang Chai","doi":"10.1016/j.actamat.2026.121934","DOIUrl":"10.1016/j.actamat.2026.121934","url":null,"abstract":"<div><div>Electrocatalytic efficiency is fundamentally governed by reaction kinetics and electron transfer behavior. Herein, we propose a novel dual-field coupling strategy that integrates built-in electric fields (BEF) and localized electric fields (LEF) to establish “charge pump-ion pump” synergistic mechanisms, overcoming the kinetic limitations of alkaline water splitting. The moss-like CoNiFeMnZn-LDH/Ni features an open-porous structure with abundant high-curvature surfaces and pronounced electronegativity differences among its constituent elements. This unique structural configuration induces LEF concentration at the tip, thereby enhancing the adsorption kinetics of H<sup>+</sup>/OH<sup>−</sup> ions. The coupling of CoNiFeMnZn-LDH and Ni nanoparticles (NPs) forms Mott-Schottky heterojunctions, generating a BEF that regulates the <span>d</span>-band center and optimizes interfacial charge distribution to boost electrochemical performance. The Mott-Schottky-derived BEF acts as a charge pump, not only amplifying the strength of the LEF but also, in turn, having its interfacial charge-separation efficiency enhanced and optimized by the amplified LEF. The characterization and theoretical calculations demonstrate the enhanced electrocatalytic activity and rapid reaction kinetics benefiting from the dual-field coupling synergistic effect. The optimized CoNiFeMnZn-LDH/Ni delivers a low overpotentials of 215 mV at 10 mA cm<sup>−2</sup> (98 mV at 10 mA cm<sup>−2</sup>) in 1.0 M KOH towards the OER (HER). This study proposes a tunable strategy to synergistic modulate reaction kinetics and electron transfer behavior for overall water splitting.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121934"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"146035051","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}
Acta MaterialiaPub Date : 2026-03-01Epub Date: 2026-01-09DOI: 10.1016/j.actamat.2026.121919
Zhe Li , Liang Wang , Baoxian Su , Qingda Zhang , Jiaxin Du , Zhiwen Li , Chen Liu , Ruirun Chen , Daniel Şopu , Parthiban Ramasamy , Jürgen Eckert , Yanqing Su
{"title":"Unveiling superior ductility in refractory high entropy alloy through preexisting {112}<111> twins and novel rotational twinning dynamics","authors":"Zhe Li , Liang Wang , Baoxian Su , Qingda Zhang , Jiaxin Du , Zhiwen Li , Chen Liu , Ruirun Chen , Daniel Şopu , Parthiban Ramasamy , Jürgen Eckert , Yanqing Su","doi":"10.1016/j.actamat.2026.121919","DOIUrl":"10.1016/j.actamat.2026.121919","url":null,"abstract":"<div><div>The synergistic enhancement of strength and ductility remains an urgently demanded challenge for refractory high entropy alloys (RHEAs). Here, we propose a novel preexisting twinning strategy to achieve excellent strength-ductility synergy. Advanced crystallographic analysis and molecular dynamics simulations reveal that the mechanism of preexisting {112}<111> twinning enhances the ductility via inducing rotational twinning. The rotational twins serve as an effective slip transfer interface and dislocation reaction node, which facilitates the local strain coordination. More crucially, the following rotational twin modes have been identified: {<span><math><mrow><mn>1</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>4</mn></mrow></math></span>}<<span><math><mrow><mn>2</mn><mover><mrow><mn>21</mn></mrow><mo>‾</mo></mover></mrow></math></span>>, {<span><math><mrow><mn>1</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>5</mn></mrow></math></span>}<<span><math><mrow><mn>5</mn><mover><mrow><mn>52</mn></mrow><mo>‾</mo></mover></mrow></math></span>>, {<span><math><mrow><mn>1</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>7</mn></mrow></math></span>}<<span><math><mrow><mn>7</mn><mover><mrow><mn>72</mn></mrow><mo>‾</mo></mover></mrow></math></span>>, {<span><math><mrow><mn>1</mn><mover><mn>1</mn><mo>¯</mo></mover><mn>9</mn></mrow></math></span>}<<span><math><mrow><mn>9</mn><mover><mrow><mn>92</mn></mrow><mo>‾</mo></mover></mrow></math></span>> (rotation around the common <110> pole), and a special {<span><math><mrow><mover><mrow><mn>21</mn></mrow><mo>‾</mo></mover><mn>1</mn></mrow></math></span>}<111> mode, in stark contrast to the classical twinning shear mechanism. At 723-823 K, preexisting twins trigger early dynamic recrystallization, refine grain structures, and serve as nucleation sites for deformation twins, while atomic kinks along the rotational twin boundaries dynamically drive twin rotation and suppress crack propagation. Consequently, the non-equiatomic TiNbZrHfTa alloy reaches a remarkable yield strength of ∼660±11 MPa with 20.74±1.26% elongation at 723 K, and elongations exceeding 17% at 823 K and 50% at 923 K, respectively, which successfully overcomes the intermediate-to-high-temperature embrittlement problem of RHEAs. Altogether, this work offers a transformative pathway for designing high-performance RHEAs for extreme environments.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"306 ","pages":"Article 121919"},"PeriodicalIF":9.3,"publicationDate":"2026-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"145974296","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}