Acta Materialia最新文献

{"title":"Breaking the trade-off between mechanical properties and thermal conductivity of magnesium alloys via regulating the partial Gibbs energy of alloying elements","authors":"Hao Lv ,&nbsp;Qi Shang ,&nbsp;Jun Tan ,&nbsp;Quan Dong ,&nbsp;Yunxuan Zhou ,&nbsp;Guozhi Wu ,&nbsp;Puhua Yu ,&nbsp;Bin Jiang ,&nbsp;Aitao Tang ,&nbsp;Fusheng Pan","doi":"10.1016/j.actamat.2025.120894","DOIUrl":"10.1016/j.actamat.2025.120894","url":null,"abstract":"<div><div>Magnesium (Mg) and its alloys are promising candidates for heat dissipation applications due to their low density and excellent thermal conductivity (TC). However, achieving both high strength and superior TC remains a challenge due to their inverse correlation. To address this, we employed phase diagram calculations to modulate the partial Gibbs energy of elements in the Mg–<em>x</em>Zn–0.4<em>E</em>–0.4Zr alloy system (where <em>x</em> = 1, 2, 3, 4 <em>wt</em>. %, and <em>E</em> represents Sc, Sr, Gd, Sn, Ag, Si, Cu, Ca), based on the principle that reducing the concentration of solute elements in the matrix enhances TC. A series of ZXKC<em>x</em>000 alloys (<em>x</em> = 1, 2, 3, 4 <em>wt.</em> %) were synthesized, exhibiting both outstanding mechanical properties and enhanced TC. Notably, we identified a TC \"stability window\" driven by the consumption of solid solution atoms. Among these, the ZXKC3000 alloy demonstrates a TC comparable to that of the ZXKC2000 alloy while achieving superior mechanical properties, including an ultimate tensile strength of 257 MPa, an elongation of 19.1%, and a TC of 130.0 W·K^-1·m^-1. In addition, the partial Gibbs energy for other Mg alloys was calculated, further supporting the potential for simultaneous enhancement of mechanical properties and TC through this approach. This study provides valuable insights into the design of advanced Mg alloys with optimized TC and mechanical properties.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120894"},"PeriodicalIF":8.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143561877","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":"Mechanistic insights and kinetics of continuous and geometric dynamic recrystallisation in hot deformed aluminium alloy","authors":"Ruiqiang Zhang ,&nbsp;Jieming S. Zhang ,&nbsp;Wei Wang ,&nbsp;Yuanbo T. Tang ,&nbsp;Jun Jiang ,&nbsp;Roger C. Reed ,&nbsp;Jianguo Lin","doi":"10.1016/j.actamat.2025.120893","DOIUrl":"10.1016/j.actamat.2025.120893","url":null,"abstract":"<div><div>Dynamic recrystallisation (DRX) is a significant restoration mechanism in the hot deformation of materials with high stacking fault energy (SFE), such as aluminium alloys. Both continuous DRX (CDRX) and geometric DRX (GDRX) have been observed concurrently during hot deformation of aluminium alloys. However, the kinetics of these DRX mechanisms during hot deformation remain considerably controversial in the literature, leading to the development of distinct constitutive models for CDRX and GDRX. To address this knowledge gap, the present study conducted hot compression tests on an aluminium alloy (AA6061) at varying strain levels up to 1.5. Crystallographic orientation and misorientation were characterised over a large area of the deformed samples using high-resolution electron backscatter diffraction (HR-EBSD) with a misorientation resolution of 0.05°. A quantitative analysis was then performed on the characteristics of high-angle grain boundaries (HAGBs), low-angle grain boundaries (LAGBs) and geometrically necessary dislocations (GNDs). The results indicate that CDRX initiates in the early stages of deformation and reaches saturation as deformation progresses. This saturation of CDRX is attributed to a reduction in GNDs and LAGBs. GDRX occurs slightly before CDRX saturation, then accelerates as deformation continues, ultimately becoming the dominant mechanism at higher strain levels. In addition, hot deformation results in formation of Σ3 (60° 〈111〉) twin boundaries (TBs), initially in the original HAGBs and subsequently in new HAGBs produced through GDRX. In contrast, these TBs are not observed in the new HAGBs generated through CDRX. This research provides significant insights into the kinetics of CDRX and GDRX in high SFE materials, supporting the development of predictive models for these DRX mechanisms.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120893"},"PeriodicalIF":8.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143532894","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":"Strengthening or softening: On the impact of off-stoichiometry on the mechanical properties of ZrC","authors":"Shasha Huang ,&nbsp;Fengfeng Dai ,&nbsp;Xuepeng Xiang ,&nbsp;Wenyu Lu ,&nbsp;Haijun Fu ,&nbsp;Zhenggang Wu ,&nbsp;Shijun Zhao","doi":"10.1016/j.actamat.2025.120892","DOIUrl":"10.1016/j.actamat.2025.120892","url":null,"abstract":"<div><div>Transition metal carbides (TMCs) hold great potential for a wide range of applications due to their superior hardness and high melting temperatures. In TMCs, carbon deficiency often leads to off-stoichiometry, which profoundly influences their mechanical properties, though reports on this effect are inconsistent. A mechanistic understanding of this phenomenon is hindered by the lack of suitable interatomic potentials to accurately model the complex covalent and ionic interactions within TMCs. This study explores the role of off-stoichiometry on the mechanical properties and grain boundary (GB) strength of ZrC, a representative TMC. Molecular dynamics (MD) simulations are performed by developing a machine-learned interatomic potential, and the findings are further validated by experiments. Our results reveal that off-stoichiometry detrimentally affects Young's modulus, shear modulus, and yield strength of the grain interior of ZrC. In contrast, the fracture behavior at GBs is primarily governed by local atomic strain redistribution, particularly around stiff C–C bonds. As a result, significant stress concentration on adjacent Zr–C bonds occurs, causing early bond breakage and the initiation of failure. Notably, both simulation and experimental results demonstrate that a slight reduction in carbon content enhances GB strength by alleviating stress concentration. By adjusting the carbon deficiency in the GB region, we can effectively reduce stress concentration and improve GB strength. These findings elucidate the contrasting effects of off-stoichiometry on bulk and GB properties and clarify the debated role of off-stoichiometry, emphasizing the necessity for a deeper understanding of the composition-property relationships in TMCs.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120892"},"PeriodicalIF":8.3,"publicationDate":"2025-03-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143532820","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":"Solid-state dewetting of co-sputtered thin Mo-Cu films accompanied by phase separation","authors":"Feitao Li ,&nbsp;Afnan Mostafa ,&nbsp;Jonathan Zimmerman ,&nbsp;Zhao Liang ,&nbsp;Jeyun Yeom ,&nbsp;Jolanta Janczak-Rusch ,&nbsp;Niaz Abdolrahim ,&nbsp;Eugen Rabkin","doi":"10.1016/j.actamat.2025.120889","DOIUrl":"10.1016/j.actamat.2025.120889","url":null,"abstract":"<div><div>We employed magnetron co-sputtering to fabricate homogeneous Mo-Cu thin films on a heated sapphire substrate. Partial dewetting at 750–1000 °C led to the formation of Mo-Cu bicontinuous film and Cu particles. The Mo self-diffusion coefficient along the Mo-Cu interface at 750 °C was estimated at 1.8 × 10⁻¹⁴ m²/s from bicontinuous structure coarsening kinetics. After full dewetting at 900 °C for 12 h, isolated, closely spaced Mo nanoparticles and large Cu particles decorated with Mo nanoparticles were observed. Two orientation relationships between the Mo and Cu particles were identified, and the energies of the respective interfaces were estimated using atomistic molecular dynamics simulations. Selective etching of Cu exposed numerous Mo nanoparticles beneath each large Cu particle, while Cu evaporation at 1000 °C revealed fewer but larger Mo nanoparticles, indicating coalescence of Mo nanoparticles during Cu evaporation. We developed a semi-quantitative kinetic model describing the migration of Mo nanoparticles at the edge of a large evaporating Cu particle in terms of Mo self-diffusion on the exposed Mo surface and along the Mo-Cu interface. The driving force for Mo nanoparticles migration was estimated with the aid of atomistic simulations. Mo nanoparticles, dragged by shrinking Cu particles, increased in size by absorbing their smaller stationary counterparts beneath the Cu particle. The model-based estimate of effective Mo diffusion coefficient was in good agreement with the literature value of surface self-diffusion coefficient of Mo. Our findings provide new insights into the mechanisms of solid-state dewetting in binary immiscible thin films with vastly different component diffusivities.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120889"},"PeriodicalIF":8.3,"publicationDate":"2025-03-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526302","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":"Austenite residual stress and lath martensite variant selection in low carbon steels","authors":"Saurabh Kumar ,&nbsp;Namit N. Pai ,&nbsp;Sanjay Manda ,&nbsp;Ujjal Tewary ,&nbsp;David T. Fullwood ,&nbsp;S.K. Giri ,&nbsp;Saurabh Kundu ,&nbsp;S.V.S.N. Murty ,&nbsp;C.R. Anoop ,&nbsp;I. Samajdar","doi":"10.1016/j.actamat.2025.120885","DOIUrl":"10.1016/j.actamat.2025.120885","url":null,"abstract":"<div><div>Controlled thermomechanical processing, in the austenite phase of two different steel grades, produced 15 different martensitic microstructures. The variant selection and the hierarchy of martensite were affected. Both, hierarchy and variant selection of the predominantly lath martensite, scaled with experimental bulk martensite residual strains (<span><math><msubsup><mi>α</mi><mrow><mi>R</mi><mi>S</mi></mrow><mo>′</mo></msubsup></math></span>). Local <span><math><mrow><msubsup><mi>α</mi><mrow><mi>R</mi><mi>S</mi></mrow><mo>′</mo></msubsup><mspace></mspace></mrow></math></span> and martensite crystallography, on the other hand, appeared to provide an elastic strain energy minimization. A novel methodology of estimating residual strain in the ‘invisible’ austenite phase was then proposed and validated. This approach combined pixel-by-pixel prior austenite reconstruction with dynamical high-resolution Kikuchi pattern simulations. Pattern simulation-based Phantom strain(s), considering only pattern rotation, scaled linearly with experimental, micro-Laue diffraction and microtexture based, lattice strain(s). This study was then extended to a residual stress assisted, and interaction energy based, martensite variant selection model. It was clearly shown that the austenite residual stress, estimated from pattern simulations of reconstructed austenite, controlled the martensite variant selection.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120885"},"PeriodicalIF":8.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526305","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":"The highest fatigue strength for steels","authors":"Peng Wang ,&nbsp;Zikuan Xu ,&nbsp;Peng Zhang ,&nbsp;Bin Wang ,&nbsp;Xiaochun Liu ,&nbsp;Yankun Zhu ,&nbsp;Rui Liu ,&nbsp;Yang Liu ,&nbsp;Yikun Luan ,&nbsp;Pei Wang ,&nbsp;Dianzhong Li ,&nbsp;Robert O. Ritchie ,&nbsp;Zhefeng Zhang","doi":"10.1016/j.actamat.2025.120888","DOIUrl":"10.1016/j.actamat.2025.120888","url":null,"abstract":"<div><div>Improving the fatigue strength of engineering materials is the most important strategy to ensure the safety of key components. Regrettably, although a large number of high-strength materials have tensile strengths over 3 GPa, their fatigue strengths do not exceed 1 GPa under push-pull loading. Here, we report the highest fatigue strength for steels to date (of 1103 MPa) under push-pull loading with the stress ratio of <em>R</em> =-1 in a GCr15 bearing steel, achieved by precisely controlling the microstructure and defects. First, the plasticity of the inclusions is improved by adding minute rare-earth elements, which efficiently prevents their brittle fracture. Second, a new shearable inclusion/matrix interface structure is formed, further improving their collaborative deformation ability. Third, an excellent synergy between tensile strength and plasticity is achieved by adjusting heat treatment to reduce the fatigue cracking tendency at inclusions. These new findings provide insight into how the fatigue strength of high-strength steels can be improved, through microstructural adjustment and defect control. This strategy can be readily achieved with current industrial technologies and provides a promising and effective procedure to improve the fatigue properties of other high-strength metallic materials.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120888"},"PeriodicalIF":8.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143526303","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":"Fe2P based alloys as possible rare-earth free permanent magnets","authors":"E. Uyanga ,&nbsp;T. Ochirkhuyag ,&nbsp;N. Jargalan ,&nbsp;D. Sodkhuu ,&nbsp;B. Zhang ,&nbsp;J.H. Park ,&nbsp;M. Delgermaa ,&nbsp;Kh. Odbadrakh ,&nbsp;D. Odkhuu","doi":"10.1016/j.actamat.2025.120848","DOIUrl":"10.1016/j.actamat.2025.120848","url":null,"abstract":"<div><div>The Fe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>P alloy exhibits high saturation magnetization, large uniaxial magnetic anisotropy, and excellent thermal stability, which make it a potential permanent magnet; however, it suffers from relatively low coercivity <span><math><msub><mrow><mi>H</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span>, and Curie temperature <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> below room temperature. Herein, using systematic theoretical and experimental investigations, it is demonstrated that multi-element substitutions of Co for Fe, and Si and B for P site (among 3<span><math><mi>d</mi></math></span> and 2<span><math><mi>p</mi></math></span>-3<span><math><mi>p</mi></math></span> substitutional elements) enhance permanent magnetic performance, while retaining its thermodynamic stability. Specifically, we find <span><math><msub><mrow><mi>H</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> values up to 1 kOe at room temperature and <span><math><msub><mrow><mi>T</mi></mrow><mrow><mi>c</mi></mrow></msub></math></span> values more than 500 K at a magnetic field of 2 T in (Fe,Co)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>(P,Si,B), leading to the theoretical energy product (<span><math><mrow><mi>B</mi><mi>H</mi></mrow></math></span>)<span><math><msub><mrow></mrow><mrow><mi>max</mi></mrow></msub></math></span> of 126 kJ/m³ and hardness parameter no less than 1 at room temperature, which are notably larger than the corresponding values for Fe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>P and (Fe,Co)<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>(P,Si) alloys. These results suggest a venue for significant advances in the development of permanent magnetic materials based on the Fe<span><math><msub><mrow></mrow><mrow><mn>2</mn></mrow></msub></math></span>P-type structure.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120848"},"PeriodicalIF":8.3,"publicationDate":"2025-02-28","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143517793","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":"Quantum oscillation studies of the nodal line semimetal Ni3In2S2-xSex","authors":"M.M. Sharma ,&nbsp;Santosh Karki Chhetri ,&nbsp;Gokul Acharya ,&nbsp;David Graf ,&nbsp;Dinesh Upreti ,&nbsp;Sagar Dahal ,&nbsp;Md Rafique Un Nabi ,&nbsp;Sumaya Rahman ,&nbsp;Josh Sakon ,&nbsp;Hugh O.H. Churchill ,&nbsp;Jin Hu","doi":"10.1016/j.actamat.2025.120884","DOIUrl":"10.1016/j.actamat.2025.120884","url":null,"abstract":"<div><div>Ternary shandite compounds with the general formula <em>T</em>₃<em>M</em>₂X₂ (<em>T</em> = Ni, Co, Rh or Pd; <em>M</em> = Sn, In, or Pb; and <em>X</em> = S or Se) have emerged as a large pool of topological semimetals. This family of compounds hosts different topological phases for various combinations of <em>T, M</em> and <em>X</em>. This paper reports the observation of quantum oscillations under the high magnetic fields in Ni₃In₂S_2-<em>_x</em>Se<em>_x</em> single crystals. Angular dependence of oscillation frequency suggests an evolution of the Fermi surface from three-dimensional to two-dimensional on Se substitution for S in Ni₃In₂S₂. The effective mass obtained for each composition by fitting the oscillation amplitude with the Lifshitz-Kosevich formula, shows no significant change, suggesting that the topological phase might be relatively robust against enhanced spin-orbit coupling upon Se doping in Ni₃In₂S₂.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120884"},"PeriodicalIF":8.3,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507189","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":"Modular nanostructures advance highly effective GeTe thermoelectrics","authors":"Yanan Li ,&nbsp;Qingtang Zhang ,&nbsp;Zhuoyang Ti ,&nbsp;Yang Geng ,&nbsp;He Zhu ,&nbsp;Penghui Li ,&nbsp;Wei Ouyang ,&nbsp;Chen Chen ,&nbsp;Yaru Gong ,&nbsp;Chaohua Zhang ,&nbsp;Meiyu Wang ,&nbsp;Fan Xue ,&nbsp;Hairun Sun ,&nbsp;Xiaobing Liu ,&nbsp;Yongsheng Zhang ,&nbsp;Pan Ying ,&nbsp;Guang Chen ,&nbsp;Guodong Tang","doi":"10.1016/j.actamat.2025.120883","DOIUrl":"10.1016/j.actamat.2025.120883","url":null,"abstract":"<div><div>Here, we demonstrate that the electronic band structure of GeTe can be finely modified by orbital interaction manipulation. Bi-Cd-I codoping lowers the valance band maximum position and decreases the energy offset through weakening cation-s and anion-p orbital interactions, promoting strong band convergence in cubic GeTe. The dramatic enhancement of the Seebeck coefficient induces a high and almost stable power factor over a very wide temperature range. The formation of modular nanostructures within the matrix plays a dominant role in reducing the lattice thermal conductivity, leading to an ultralow lattice thermal conductivity. Resultantly, a maximum <em>zT</em> of 2.5 was achieved in GeTe-based thermoelectric materials. Notably, the material achieves a broad plateau of <em>zT</em> &gt; 2.4 for a wide temperature range from 623 K to 823 K, resulting a record high average <em>zT</em> of 1.82. The exceptional thermoelectric performance leading to an outstanding power generation efficiency of ∼12 % in a single leg. Such outstanding thermoelectric performance is attained by the synergistic effects of modular nanostructures and orbital interaction manipulation, opening up a great opportunity for advancing thermoelectrics.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"288 ","pages":"Article 120883"},"PeriodicalIF":8.3,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507188","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":"First-principles thermodynamic modeling of hydrogen dissolution in metals","authors":"Akihiro Mitsuhara,&nbsp;Hiroshi Yukawa,&nbsp;Hajime Kimizuka","doi":"10.1016/j.actamat.2025.120838","DOIUrl":"10.1016/j.actamat.2025.120838","url":null,"abstract":"<div><div>To efficiently explore and design alloys with excellent hydrogen permeability, it is critical to clarify the bottleneck steps in the hydrogen permeation process. Hydrogen dissolution is one of the most important elementary processes in hydrogen permeation, regarding not only hydrogen permeability but also the suppression of hydrogen embrittlement. In this paper, we propose an effective and robust thermodynamic model for hydrogen dissolution in metals that can precisely describe the pressure–composition isotherm (i.e., the PCT curve) over a wide range of hydrogen concentrations. With this model, the PCT curves for the V and V–Fe systems were described nonempirically in a manner consistent with their experimental counterparts using only parameters obtained via density functional theory (DFT) calculations. The essential factors that determine the hydrogen concentration dependence of hydrogen dissolution in metals are the cooperative interactions between multiple hydrogen atoms in the metal, including the site-blocking effect. By quantifying these factors using DFT calculations and introducing them into the model, it was confirmed that the hydrogen dissolution behavior deviated from Sieverts’ law, as observed for many metals and alloys. Furthermore, we found that the addition of Fe to V increased the interaction energy between the hydrogen atoms, reducing the solubility of hydrogen in V. Our DFT-informed model advances the understanding of the mechanism of hydrogen dissolution in metals and offers new insights into controlling hydrogen solubility at target temperatures to suppress hydrogen embrittlement in hydrogen-permeable metals. The findings of this study provide theoretical guidance for the efficient design of hydrogen-permeable and hydrogen-storage materials.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"289 ","pages":"Article 120838"},"PeriodicalIF":8.3,"publicationDate":"2025-02-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"143507186","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}