Acta Materialia最新文献

{"title":"Statistical mechanics, entropy and temperature analog of dislocations moving on fluctuating resistance landscapes","authors":"Shuang Lyu ,&nbsp;Yuanhang Xia ,&nbsp;Wei Li ,&nbsp;Te Zhu ,&nbsp;Yue Chen ,&nbsp;Alfonso H.W. Ngan","doi":"10.1016/j.actamat.2025.121002","DOIUrl":"10.1016/j.actamat.2025.121002","url":null,"abstract":"<div><div>High/medium-entropy alloys, also known as complex concentrated alloys (CCAs), are so called because the mixing entropy reaches a maximum when the constituent multi-elements adopt equiatomic ratios. However, the mixing entropy relates little to mechanical strength for which these alloys are most studied. By analyzing dislocations in VCoNi via electron microscopy and molecular-dynamics from a machine interatomic potential, their energies are found to obey a maximum-entropy distribution in the random alloy state, but not in the annealed state where local chemical order (LCO) exists. The maximum-entropy distribution is characterized by an athermal, mechanical analog of temperature which relates directly to the alloy strength and dominates over the real temperature over a wide range. The entropy of dislocations is a fingerprint of LCO, and statistical mechanics is an impeccable theoretical framework for understanding dislocations and strength in CCAs.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121002"},"PeriodicalIF":8.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736946","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}

{"title":"Ruddlesden-Popper tolerance factor: An indicator predicting stability of 2D Ruddlesden-Popper phases","authors":"Hyo Gyeong Shin ,&nbsp;Eun Ho Kim ,&nbsp;Jaeseon Kim ,&nbsp;Hyo Kim ,&nbsp;Donghwa Lee","doi":"10.1016/j.actamat.2025.120999","DOIUrl":"10.1016/j.actamat.2025.120999","url":null,"abstract":"<div><div>Two-dimensional Ruddlesden-Popper (RP) phases receive the focus of extensive research because of their unique optical and electrical properties. Accurate prediction of stable RP phases can expedite finding new RP compositions with improved properties for practical applications. However, most attempts are limited to finding new RP phases by employing time-consuming computational approaches. Although descriptors such as cationic radius ratio or Goldschmidt tolerance factor can be used alternatively, they have shown limitation in predicting stable RP phases. In this study, thus we develop a novel RP tolerance factor (<span><math><msub><mi>t</mi><mrow><mi>R</mi><mi>P</mi></mrow></msub></math></span>) derived through machine learning based process, which exhibits high accuracy in classifying RP and non-RP phases. The <span><math><msub><mi>t</mi><mrow><mi>R</mi><mi>P</mi></mrow></msub></math></span> is a simple form based solely on ionic radii and incorporates two meaningful parameters: inverse cationic radius ratio and inverse octahedral factor. Additionally, <span><math><msub><mi>t</mi><mrow><mi>R</mi><mi>P</mi></mrow></msub></math></span> shows a linear correlation with first-principles density functional theory formation energies, allowing us to determine the relative stability of RP phases beyond mere classification. By utilizing <span><math><msub><mi>t</mi><mrow><mi>R</mi><mi>P</mi></mrow></msub></math></span> as a descriptor, we propose the new compounds that showing potential for RP phases, and we expect it will pave the way for the discovery of novel RP phases for future optoelectronic applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"292 ","pages":"Article 120999"},"PeriodicalIF":8.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745651","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":"Damage and self-healing mechanisms of 2D SiCf/SiC composites during high-temperature low-cycle fatigue in air: A combined in-situ acoustic emission and microscopy study","authors":"Xiaochen Wu ,&nbsp;Ruixiao Zheng ,&nbsp;Lu Li ,&nbsp;Chaoli Ma ,&nbsp;Shengkai Gong","doi":"10.1016/j.actamat.2025.121000","DOIUrl":"10.1016/j.actamat.2025.121000","url":null,"abstract":"<div><div>The fatigue behavior and the corresponding damage mechanism under near-service environment are critical for the engineering applications of SiC_f/SiC composites. In this work, a combined <em>in-situ</em> acoustic emission (AE) and microscopy method was applied to investigate the high-temperature fatigue damage mechanisms above the tensile proportional limit stress of SiC_f/SiC composites. The fatigue damage modes at 1350 °C in air were identified and the AE signals could be effectively divided according to five types of damage events. Combined with the microstructure analysis, the damage and failure mechanisms of composites under different maximum stress levels were elucidated, which were dominated by the competition between matrix cracking and crack self-healing. When the maximum stress was low (100 MPa), the cracks in the chemical vapor infiltration (CVI) SiC matrix could be quickly healed at 1350 °C. The specimen achieved fatigue run-out (10⁵ cycles) without failure, and the retention rate of ultimate tensile strength (UTS) and failure strain were 76.8 % and 51.2 %, respectively. The decrease in UTS was attributed to interfacial sliding reduction and fiber grain coarsening. The decrease in failure strain was mainly ascribed to the irreversible damage caused by matrix cracking and interfacial sliding. When the maximum stress was high (120–140 MPa), the crack opening displacement for the CVI-SiC matrix was so large that cracks could not be healed, and the fatigue failure was controlled by fiber oxidation degradation. This work is of great significance for a deep understanding of the fatigue behavior of SiC_f/SiC composites under near-service environment.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121000"},"PeriodicalIF":8.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143745733","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":"Strain-gradient elasto-plastic self-consistent crystal plasticity: Applications to predicting the evolution of geometrically necessary dislocations and size sensitive mechanical response","authors":"Zhangxi Feng,&nbsp;Marko Knezevic","doi":"10.1016/j.actamat.2025.121001","DOIUrl":"10.1016/j.actamat.2025.121001","url":null,"abstract":"<div><div>A novel strain gradient (SG) formulation of the mean-field elasto-plastic self-consistent (EPSC) crystal plasticity model is developed. The SG-EPSC formulation stems from the intragranular orientation spreads calculated from the second moments of the stress fields that give rise to the fluctuations in the lattice rotation rates in the grains of a polycrystalline aggregate. A procedure for creating spatial arrangements of the orientation spreads in grains is developed to obtain a functional form of the rotation tensor fields to facilitate the calculations of spatial derivatives. The right stretch tensors for orientations belonging to the intragranular spreads are obtained to form the polar decomposition of the elastic deformation gradients. The spatial derivatives involving the “curl” operation are then used to obtain the Nye dislocation tensor from the elastic deformation gradients. The Nye tensor is used to calculate geometrically necessary dislocations (GNDs) within the overall finite deformation formulation. A hardening law based on statistically stored dislocation density and an advanced composite grain model for handling twinning available in EPSC are enhanced to include the effects of GNDs. Finally, a GND-based backstress law is implemented to influence the activation of slip systems. The potential and utility of the developed model to efficiently simulate the evolution of GNDs, microstructure, and mechanical fields in polycrystalline metals are demonstrated via a few simulation cases including compression tests of α-Ti and a set of strain-path change deformation conditions of AA6016-T4.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 121001"},"PeriodicalIF":8.3,"publicationDate":"2025-03-31","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736947","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":"Benchmark microgravity experiments and computations for 3D dendritic-array stability in directional solidification","authors":"Mehdi Medjkoune ,&nbsp;Trevor Lyons ,&nbsp;Fátima L. Mota ,&nbsp;Jiefu Tian ,&nbsp;Kaihua Ji ,&nbsp;Louise Littles ,&nbsp;Alain Karma ,&nbsp;Nathalie Bergeon","doi":"10.1016/j.actamat.2025.120954","DOIUrl":"10.1016/j.actamat.2025.120954","url":null,"abstract":"<div><div>In this study, we present a comprehensive quantitative analysis of stability bands for dendritic arrays during directional solidification of a transparent succinonitrile-0.46 wt % camphor alloy, spanning a broad range of pulling velocities. Taking advantage of the microgravity environment aboard the International Space Station where most convection effects are suppressed, we obtain unique measurements that quantify the stable primary spacing range of spatially extended three-dimensional dendritic array structures under purely diffusive growth conditions. Through carefully designed velocity jump experiments and detailed examination of sub-grain boundary dynamics, we characterize key instabilities, including elimination and tertiary branching, shedding new light on the mechanisms governing dynamic dendritic spacing selection in extended 3D arrays. Phase field simulations are performed to characterize the stability limits of dendritic array structures for quantitative comparison with the flight experiments. Although the simulations capture general trends, significant deviations are noted at the upper stability boundary, indicating the influence of additional, unexplored factors. These findings contribute to a deeper understanding of dendritic growth dynamics and offer valuable benchmark data that could aid in refining predictive models and improving control of dendritic microstructures in metallurgical applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"292 ","pages":"Article 120954"},"PeriodicalIF":8.3,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734076","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":"Innovative electrochemical sensing of manganese ions via zirconium ZSM5 framework -embedded carbon paste electrodes: A comprehensive study of theoretical modeling and experimental demonstration","authors":"Aisha Ganash ,&nbsp;Fatimah Hummadi ,&nbsp;Naha Meslet Alsebaii ,&nbsp;Aisha Al-Moubaraki ,&nbsp;Entesar Ganash ,&nbsp;Maryam Chafiq ,&nbsp;Young gun Ko","doi":"10.1016/j.actamat.2025.120989","DOIUrl":"10.1016/j.actamat.2025.120989","url":null,"abstract":"<div><div>This work describes a low-cost method of quickly and accurately measuring manganese ions (Mn²⁺) using square wave cathodic stripping voltammetry (SWCSV) at a zirconium Zeolite Socony Mobil5 framework-embedded carbon paste electrode (Zr-ZSM5/CPE). The Zr-ZSM5-modified electrode was examined by applying Fourier transform infrared spectroscopy (FTIR), scanning electron microscopy (SEM), energy-dispersive X-ray spectroscopy (EDX), and X-ray diffraction (XRD). Cyclic voltammetry (CV) and electrochemical impedance spectroscopy (EIS) were used to investigate the electrochemical (EC) behavior of Mn²⁺ ions at the Zr-ZSM5/CPE. The Zr-ZSM5/CPE in a 0.1 M acetate (Act) buffer solution exhibited a distinct reduction peak when the pH and other analytical parameters, such as accumulation duration, deposition time, scan rate, and pulse amplitude, were optimized. The results indicated that the linear calibration range of Mn²⁺ ions was 0.01–10 µM (R² = 0.996), with a corresponding lower limit of quantification (LOQ) of 7.68 × 10⁻⁵µM. The new assay demonstrated good accuracy and usability as an efficient and dependable EC sensor for Mn²⁺ ion matrix analysis, with good recovery rates (93–109 %) for the trace measurement of Mn²⁺ ion residues. Moreover, the Zr-ZSM5/CPE did not interfere with Mn²⁺ ions in its detection of common ions, indicating its excellent stability. Additionally, the suggested sensor showed outstanding reproducibility, selectivity, and precision for determining Mn²⁺ ions. Computational analyses were conducted to simulate various aspects, focusing on adsorption behavior, energetic profiles, and interfacial mechanisms. Theoretical findings highlighted the Zr-ZSM5 framework's crucial role in enhancing sensing capabilities by incorporating Zr into the channels of the original ZSM5 structure. This modification improved electron transfer properties, resulting in superior reactivity and EC performance, making it a more effective material than the pristine ZSM5 zeolite framework. To our knowledge, this is the first publication discussing the use of a Zr-ZSM5/CPE with good electrocatalytic activity, selectivity, and sensitivity for Mn²⁺ion measurement. According to this work, adding the Zr atom to ZSM5 results in novel functional sites that greatly enhance the adsorption and separation processes of Mn²⁺ ions.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120989"},"PeriodicalIF":8.3,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143736373","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":"New insights on the deformation mechanism of fretting fatigue in Ti-6Al-4V","authors":"Mohammad Mokhles ,&nbsp;Gang Liu ,&nbsp;Babak Haghighat Shishavan ,&nbsp;Tushar R. Dandekar ,&nbsp;Antigoni Barouni ,&nbsp;Soran Birosca","doi":"10.1016/j.actamat.2025.120998","DOIUrl":"10.1016/j.actamat.2025.120998","url":null,"abstract":"<div><div>Fretting fatigue (FF) in the dual-phase Ti-6Al-4 V (Ti-64) alloy is a critical failure mode in engineering applications. Despite extensive research on macroscopic fatigue life prediction, the underlying microscopic deformation mechanisms remain poorly understood. In this study, a comprehensive FF investigation was conducted using customised fretting fatigue testing equipment and finite element simulations. The microstructural evolution of regions susceptible to FF crack initiation and propagation was systematically analysed, providing new insights into the deformation mechanisms. For comparison, low-cycle fatigue tests, referred to here as plain fatigue (PF), were also performed. A unique stratified structure was observed at FF crack initiation sites, consisting of (i) an outermost recrystallized nanocrystalline layer, (ii) an oxidation layer, (iii) a deformation twinning layer, and (iv) an underlying zone with a high density of dislocations. Notably, the formation of TiO, accelerated by oxygen transport through microcracks, plays a crucial role in crack initiation and propagation due to volumetric expansion effects. Additionally, the simultaneous occurrence of both extension and compression deformation twinning, along with a high density of 〈<em>c</em> + <em>a〉</em> dislocations, provides direct experimental evidence of severe microplasticity in the slip region. The selected FF simulation parameters were directly correlated with the experimentally observed crack initiation and propagation, enabling the development of a predictive model for both FF and PF lifetimes. These findings contribute to a deeper understanding of FF deformation mechanisms and are expected to enhance the fatigue life prediction and material design of Ti-64 in critical engineering applications.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120998"},"PeriodicalIF":8.3,"publicationDate":"2025-03-29","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734194","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}

{"title":"Insights into irradiation-induced defect evolution and segregation in metastable high-entropy alloys: Effects of high-density incoherent planar defects and temperature","authors":"Weisong Wu,&nbsp;Qiankun Yang,&nbsp;Wei Zhang,&nbsp;Yong Zhang,&nbsp;Dingshun Yan,&nbsp;Zhiming Li","doi":"10.1016/j.actamat.2025.120994","DOIUrl":"10.1016/j.actamat.2025.120994","url":null,"abstract":"<div><div>Strong and ductile metastable high-entropy alloys (HEAs) have potential to achieve excellent irradiation resistance with the presence of multiple principal elements. In this work, irradiation behavior of a prototype metastable HEA composed of face-centered cubic matrix and dispersed <em>σ</em> precipitates was systematically studied with the focus on revealing the effects of temperature and high-density planar defects (e.g., grain boundaries and incoherent phase boundaries) on the defect evolution and segregation behavior. Transmission electron microscopy analysis shows that dislocation-denuded zones (DDZs) are formed in the vicinities of grain boundaries and <em>σ</em> phase boundaries after irradiation at room temperature (RT), whereas dislocation-enriched zones (DEZs, mainly faulted loops) are developed near these interfaces upon irradiation at 500 °C. This is mainly attributed to the temperature-dependent defect mobility. Upon irradiation at 500 °C, Co and Ni tend to be enriched, but Fe, Cr and Mn prefer to be depleted around dislocation loops and interfaces, which follows the inverse Kirkendall mechanism and has been verified by first-principles calculations. Moreover, grain refinement and precipitation lead to increased volume fraction of DDZs at RT, whereas the absorption of defects at 500 °C can be promoted due to enhanced defect mobility, enabling a more prominent irradiation hardening resistance at various temperatures. The work rationalizes the enhanced irradiation resistance in fine-grained metastable HEAs with dispersive precipitates and provides important insights for developing irradiation-resistant alloys with excellent mechanical properties.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"291 ","pages":"Article 120994"},"PeriodicalIF":8.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143723410","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":"Rate-dependent ductile-brittle transition in a Medium Mn steel","authors":"Y.X. Liu ,&nbsp;C. Hu ,&nbsp;C.P. Huang ,&nbsp;S. Pan ,&nbsp;B.B. He ,&nbsp;M.X. Huang","doi":"10.1016/j.actamat.2025.120996","DOIUrl":"10.1016/j.actamat.2025.120996","url":null,"abstract":"<div><div>Medium Mn steels (MMS) have received significant attention owing to their excellent tensile properties and rich deformation mechanisms. This work reports a strain rate-dependent ductile-brittle transition phenomenon in strain rate regime of 10^–6 s^-1 to 10¹ s^-1, where uniform elongation dramatically increases from ∼10 % at 10^–6 s^-1 to ∼50 % at 10⁰ s^-1. In other words, this MMS exhibits brittleness at a low strain rate but becomes ductile at a high strain rate. To unveil the origin of this unusual phenomenon, comprehensive characterizations focusing on microstructural evolution, fracture behavior, and strain heterogeneity at various strain rates have been carried out. Despite similar microstructural evolutions, the fracture morphology transits from brittle fracture featuring quasi-cleavage and intergranular cracks at low strain rate to ductile fracture featuring dimples at high strain rate. Strong but brittle fresh martensite and soft austenite matrix lead to higher strain heterogeneity at low strain rate, while strain incompatibility is largely alleviated due to plastic deformation of fresh martensite at high strain rate. Further tensile tests on the same MMS with pre-introduced fresh martensite and tempered martensite highlight the critical role of interstitial carbon solutes in governing the rate-dependent ductile-brittle transition. As identified by atom probe tomography, the difference in carbon clusters in fresh martensite at different strain rates indicates the activation of carbon drag effect on dislocations. The carbon drag effect is inversely proportional to strain rate, which is believed to affect the deformability of fresh martensite, leading to the strain rate-dependent ductile-brittle transition phenomenon.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120996"},"PeriodicalIF":8.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143734116","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":"An energetic link between order and strength in metals: A nanocrystalline strength limit in high-entropy alloys and intermetallic compounds","authors":"Nicolas Argibay ,&nbsp;Duane D. Johnson ,&nbsp;Michael Chandross ,&nbsp;Ryan T. Ott ,&nbsp;Hailong Huang ,&nbsp;Rameshwari Naorem ,&nbsp;Gaoyuan Ouyang ,&nbsp;Andrey V. Smirnov ,&nbsp;Prashant Singh","doi":"10.1016/j.actamat.2025.120990","DOIUrl":"10.1016/j.actamat.2025.120990","url":null,"abstract":"<div><div>The metallurgy and materials communities have long understood and exploited fundamental links between chemical and structural ordering in metallic solids to tailor their mechanical properties. We extend these ideas to include prediction of the nanocrystalline strength limit in high-entropy alloys and intermetallic compounds, where a breakdown occurs in the classical Hall-Petch strengthening behavior. The highest reported strength achievable through alloying has rapidly climbed and given rise to new classifications of materials with extraordinary properties, with a notable case being nanocrystalline metals. High-entropy alloys (chemically disordered, concentrated solid solutions) and intermetallic compounds are two boundary cases of how tailored order can be used to manipulate mechanical behavior. Here, we show that the complex electronic-structure mechanisms governing the peak strength of alloys and pure metals can be reduced to a few physically meaningful parameters based on their atomic arrangements and used – <em>with no fitting parameters</em> – to predict the maximum strength of these materials. This includes a generalized energy-based accounting for the degree of structural and chemical ordering that allows for rapid and reasonably accurate prediction of peak strength (validated in the nanocrystalline limit) as a function of temperature. Predictions of maximum strength based on the activation energy (with all materials properties derived from DFT calculations or experiments) for a stress-driven transition to an amorphous state is shown to accurately describe the breakdown in Hall-Petch behavior at the smallest crystallite sizes for pure metals, intermetallic compounds, high-entropy alloys, and metallic glasses. This activation energy is also shown to be directly proportional to interstitial electronic charge density, which is a good predictor of ductility, stiffness (moduli), and phase stability in high-entropy alloys and solid metals generally. The proposed framework suggests the possibility of coupling ordering and intrinsic strength to mechanisms like dislocation nucleation, hydrogen embrittlement, and transport properties, such as through correlations between the activation energies for amorphization with stacking-fault and grain boundary energies. It additionally opens the prospect for greatly accelerated structural materials design and development to address materials challenges limiting more sustainable and efficient use of energy.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"290 ","pages":"Article 120990"},"PeriodicalIF":8.3,"publicationDate":"2025-03-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143725121","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}