Acta MaterialiaPub Date : 2025-08-19DOI: 10.1016/j.actamat.2025.121446
W. Mottay , D. Caillard , H. Idrissi , P. Maugis , A. Portavoce , F. Roch , C. Perrin-Pellegrino , K. Hoummada
{"title":"Investigation of the influence of manganese on the dynamic strain ageing of ferritic steels – Part I: Model alloy","authors":"W. Mottay , D. Caillard , H. Idrissi , P. Maugis , A. Portavoce , F. Roch , C. Perrin-Pellegrino , K. Hoummada","doi":"10.1016/j.actamat.2025.121446","DOIUrl":"10.1016/j.actamat.2025.121446","url":null,"abstract":"<div><div>Dislocation dynamics were studied in a ternary Fe-Mn-C model steel by <em>in-situ</em> tensile tests in a transmission electron microscope (TEM) at temperatures ranging from 300 K to 900 K. The influence of carbon and manganese on dynamic strain aging (DSA) is investigated, the latter being identified by a change in dislocation dynamics. In the DSA temperature range, plastic deformation proceeds by dislocation bursts or dislocation viscous glide. We measure dislocation glide velocities in the DSA regime to extract activation energies for dislocations glide. In Fe-C alloys, the activation energy for the so-called “high-temperature diffusion-controlled” (HTDC) Peierls glide of screw dislocations is close to the diffusion energy of carbon. Surprisingly, HTDC-Peierls glide of screw dislocations is not observed in Fe-Mn-C and viscous glide of mixed dislocations occurs at higher temperature with an activation energy close to that of Mn diffusion. We thus conclude that Mn addition hinders the HTDC-Peierls glide expected at about 500 K, and suggest that this may result from Mn being able to co-segregate with carbon on dislocations at temperatures as low as 500 K. In addition, Mn is responsible for DSA and controls dislocation viscous glide in the model Fe-Mn-C alloy. We propose a mechanism for Mn enrichment on mixed dislocations at such low temperatures, based on Mn pipe-diffuson. These findings shed new light on the elementary mechanisms controlling DSA in ferritic steels with a particular focus on the effect of C and Mn.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121446"},"PeriodicalIF":9.3,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144887369","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 : 2025-08-19DOI: 10.1016/j.actamat.2025.121444
Xingzhi Zhou , Deyong Wang , Huihua Wang , Tianpeng Qu , Shaoyan Hu , Tongsheng Zhang , Xiao Yang , Zushu Li
{"title":"An approach to heterointerfacial engineering based on the long-range lattice matching model and density functional theory","authors":"Xingzhi Zhou , Deyong Wang , Huihua Wang , Tianpeng Qu , Shaoyan Hu , Tongsheng Zhang , Xiao Yang , Zushu Li","doi":"10.1016/j.actamat.2025.121444","DOIUrl":"10.1016/j.actamat.2025.121444","url":null,"abstract":"<div><div>Heterointerfacial engineering in multi-phased crystalline materials is essential for chemical engineering, environmental science, and materials science. While significant progress has been made in heterointerface design based on criteria of lattice mismatch and/or interfacial energy, several critical issues regarding the evaluation of structural and energetic stability remain unresolved and warrant further attention. To thoroughly investigate the intrinsic relationship between structure and energy, a systematic study of the structural and energetic characteristics of MgAl<sub>2</sub>O<sub>4</sub>/TiN, MgO/TiN, REAlO<sub>3</sub>/TiN, RE<sub>2</sub>O<sub>2</sub>S/TiN, YAlO<sub>3</sub>/Ti(C,N), TiN/TiC, TiN/TiC/δ-Fe_1, and TiN/TiC/δ-Fe_2 heterointerfaces was conducted using transmission electron microscopy (TEM) and density functional theory (DFT). Here, the lattice matching and misfit of each heterointerface were respectively elucidated through two planar matching modes and the long-range lattice matching (LRLM) model. Based on these results, the interface stability and interatomic bonding mechanisms were respectively analyzed using interfacial energies (<span><math><msub><mi>E</mi><mrow><mtext>int</mtext><mrow><mo>.</mo><mo>,</mo><mspace></mspace><mi>A</mi><mo>/</mo><mi>B</mi></mrow></mrow></msub></math></span>) and density of states (DOS) derived from DFT calculations, revealing that these interfaces exhibit exceptional stability due to robust covalent bonding. The LRLM-DFT method was developed within the stable zone (SZ) of heterointerfaces, enabling effective theoretical design and experimental synthesis of heterointerfaces with precise short- and long-range lattice matching and specific crystallographic orientation relationships. Furthermore, its application in grain refinement of titanium-free Fe-Cr alloy was presented as verification along with representative examples, and the underlying mechanism was elucidated through electron backscatter diffraction (EBSD) analysis and ASPEX inclusion characterization.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121444"},"PeriodicalIF":9.3,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144903044","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 : 2025-08-19DOI: 10.1016/j.actamat.2025.121452
Jinxuan Cheng , Xiaojing Ma , Honghao Yao , Wenhua Xue , Linmao Wen , Baopeng Ma , Jingxuan Li , Li Yin , Xiaodong Wang , Yumei Wang , Jun Mao , Feng Cao , Qian Zhang
{"title":"Enhancing symmetry of pseudocubic GeTe to simultaneously optimize thermoelectric performance and reinforce service stability","authors":"Jinxuan Cheng , Xiaojing Ma , Honghao Yao , Wenhua Xue , Linmao Wen , Baopeng Ma , Jingxuan Li , Li Yin , Xiaodong Wang , Yumei Wang , Jun Mao , Feng Cao , Qian Zhang","doi":"10.1016/j.actamat.2025.121452","DOIUrl":"10.1016/j.actamat.2025.121452","url":null,"abstract":"<div><div>GeTe-based materials have garnered significant attention owing to their exceptional thermoelectric properties. However, their practical application has been hindered by intrinsic phase transition behavior, which causes structural instability and performance degradation. Herein, MnTe alloying was employed to partially substitute the Ge site with Mn, and effectively induced a structural transformation from rhombohedral to pseudocubic. Further enhancement of thermoelectric properties was accomplished via PbTe alloying and aliovalent Bi doping. Consequently, an exceptional average <em>zT</em> of ⁓1.1 between 300 K and 773 K was attained for the pseudocubic Ge<sub>0.61</sub>Mn<sub>0.24</sub>Pb<sub>0.09</sub>Bi<sub>0.06</sub>Te. Leveraging both the high thermoelectric performance and structural stability, the corresponding single-stage device demonstrated a high conversion efficiency of ⁓11.0 % over 120 h of continuous operation under a temperature differential of 473 K, offering a promising solution to the long-standing reliability challenges of GeTe-based thermoelectric devices.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121452"},"PeriodicalIF":9.3,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912345","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 : 2025-08-19DOI: 10.1016/j.actamat.2025.121450
Zhen Wang , Xiangyu Meng , Qinghu Guo , Cong Su , Guoping Deng , Haizhou Liu , Zhonghua Yao , Shujun Zhang , Hanxing Liu , Hua Hao
{"title":"Formation and evolution of oxygen vacancy layer in BaTiO3 dielectric ceramics under thermal and electric field stimuli","authors":"Zhen Wang , Xiangyu Meng , Qinghu Guo , Cong Su , Guoping Deng , Haizhou Liu , Zhonghua Yao , Shujun Zhang , Hanxing Liu , Hua Hao","doi":"10.1016/j.actamat.2025.121450","DOIUrl":"10.1016/j.actamat.2025.121450","url":null,"abstract":"<div><div>This study investigates how oxygen vacancy layer affect the structure and properties of BaTiO<sub>3</sub> ceramics under varying service temperatures and electric fields. Thermogravimetry-Differential Scanning Calorimetry (TG-DSC) analysis shows significant mass loss above 1250 °C in low oxygen partial pressure atmosphere, suggesting increased oxygen vacancy formation. Based on this, BaTiO<sub>3</sub> ceramics were sintered at 1250 °C and 1300 °C in both air (A1250, A1300) and a reducing H<sub>2</sub>/N<sub>2</sub> atmosphere (H1250, H1300). Structural characterization revealed that H1300 sample had higher pseudo-cubic phase content, accompanied by reduced lattice parameters, and a 15.9 % increase in Ti³⁺ concentration in compared to H1250, as confirmed by XPS and EPR. In-situ Electron Energy Loss Spectroscopy (EELS) revealed that oxygen vacancies concentrate near the grain boundaries and diffuse into the grains with temperature, causing lattice distortion and domain wall pinning, reducing spontaneous polarization. Complex impedance spectra further confirmed the presence of oxygen vacancy layers. Notably, H1300 exhibited an ultra-high dielectric constant (>10<sup>5</sup>), attributed to space charge polarization at low frequencies and dipole orientation polarization at high frequencies due to non-uniform vacancy distribution and defect dipoles. This study provides a new theoretical basis for regulating the multi scale properties of ferroelectric materials via oxygen vacancy engineering.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121450"},"PeriodicalIF":9.3,"publicationDate":"2025-08-19","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144880360","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 : 2025-08-18DOI: 10.1016/j.actamat.2025.121443
Fangzhou Li , Ioannis Bitharas , Andrew J. Moore , Wenda Tan
{"title":"Effects of gas composition and pressure level on powder spattering and denudation in laser powder bed fusion","authors":"Fangzhou Li , Ioannis Bitharas , Andrew J. Moore , Wenda Tan","doi":"10.1016/j.actamat.2025.121443","DOIUrl":"10.1016/j.actamat.2025.121443","url":null,"abstract":"<div><div>Powder spattering and denudation in laser powder bed fusion (LPBF) processes lead to defects in the final part, and these powder behaviors are significantly affected by the chemical composition and pressure level of the ambient gas. In this work, a three-dimensional multi-physics model for LPBF was developed to simulate the process dynamics and its effects on the powder behavior, and it was combined with in-situ imaging experiments to study the LPBF cases of different ambient gases (Argon vs. Helium) and pressure levels (1-bar vs. 5-bar). The evaporation kinetics, vapor plume behavior, and powder behavior as functions of the gas composition and pressure level were quantitatively analyzed based on the simulation results. Three different types (fusion, spattering, and denudation) of particle trajectories were identified, and their spatial distribution and driving mechanisms were discussed. The simulation showed reduced powder denudation and spattering in Argon (vs. Helium) or with 5-bar pressure (vs. 1-bar), which was consistent with the experimental observations. The Argon gas slowed down the entrainment flow with its higher density, and the 5-bar pressure suppressed the entrainment flow as it reduced the metal evaporation. The weaker entrainment flow drove fewer particles to move toward the laser (i.e., reduced entrainment) and thus fewer particles can interact with and be accelerated by the vapor plume (i.e., reduced spattering).</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121443"},"PeriodicalIF":9.3,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144913748","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 : 2025-08-18DOI: 10.1016/j.actamat.2025.121417
Wanting Tang , Jun Li , Bintao Wu , Chinnapat Panwisawas , Mingkai Li , Jiawei Wang , Neng Ren , Long Zeng , Mingxu Xia , Jianguo Li
{"title":"Elemental segregation and solute transport in the in-situ alloying of miscible Ti-Nb alloys using laser powder bed fusion","authors":"Wanting Tang , Jun Li , Bintao Wu , Chinnapat Panwisawas , Mingkai Li , Jiawei Wang , Neng Ren , Long Zeng , Mingxu Xia , Jianguo Li","doi":"10.1016/j.actamat.2025.121417","DOIUrl":"10.1016/j.actamat.2025.121417","url":null,"abstract":"<div><div><em>In-situ</em> alloying is a promising material processing method for the direct fabrication of alloys with arbitrary elemental content. <em>In-situ</em> alloying of biomedical titanium-niobium alloys using laser powder bed fusion (LPBF) necessitates a fundamental understanding of the underlying physics governing solute transport, which remains a challenge in addressing the ‘porosity-segregation dilemma’. This work developed a thermal-fluid-solute model integrated with actual solidification paths for the LPBF process to advance the in-depth understanding of melt pool dynamics, solute mixing, and elemental segregation mechanisms during <em>in-situ</em> alloying of Ti-Nb alloys. It reveals the influence of solute content and energy density on the melt pool dynamics. Higher Nb fraction up to 41 wt.% results in a deeper and shorter melt pool with a stronger flow, and higher energy density leads to a larger melt pool with a liquid metal flow circuit. Moreover, Nb-rich bands parallel to the melt pool boundaries are formed due to solute partition and the strong flow through the mushy zone. Additionally, Nb-rich ridges are formed between tracks due to insufficient heat at the track edges and the fluid buildup effect. During the LPBF of the second layer, a ‘wide-narrow-wide’ melt pool is formed with vertical stratification of Nb-rich and Nb-lean.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121417"},"PeriodicalIF":9.3,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144912340","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 : 2025-08-18DOI: 10.1016/j.actamat.2025.121390
Ian Chesser , Mashroor Nitol , Esther C. Hessong , Himanshu Joshi , Nikhil Chandra Admal , Brandon Runnels , Daniel N. Blaschke , Khanh Dang , Abigail Hunter , Saryu Fensin
{"title":"The structure and migration of twin boundaries in tetragonal β-Sn: An application of machine learning based interatomic potentials","authors":"Ian Chesser , Mashroor Nitol , Esther C. Hessong , Himanshu Joshi , Nikhil Chandra Admal , Brandon Runnels , Daniel N. Blaschke , Khanh Dang , Abigail Hunter , Saryu Fensin","doi":"10.1016/j.actamat.2025.121390","DOIUrl":"10.1016/j.actamat.2025.121390","url":null,"abstract":"<div><div>Although atomistic simulations have contributed significantly to our understanding of twin boundary structure and migration in metals and alloys with hexagonal close packed (HCP) crystal structures, few direct atomistic studies of twinning have been conducted for other types of low symmetry materials, in large part due to a lack of reliable interatomic potentials. In this work, we examine twin boundary structure and migration in a tetragonal material, <span><math><mi>β</mi></math></span>-Sn, comparing high resolution Transmission Electron Microscopy (TEM) images of deformation twins in <span><math><mi>β</mi></math></span>-Sn to the results of direct atomistic simulations using multiple interatomic potentials. ML-based potentials developed in this work are found to give results consistent with our experimental data, revealing faceted twin boundary structures formed by the nucleation and motion of twinning disconnections. We use bicrystallographic methods in combination with atomistic simulations to analyze the structure, energy and shear coupled migration of observed twin facets in <span><math><mi>β</mi></math></span>-Sn. In analogy to Prismatic-Basal (PB/BP) interfaces in HCP metals, we discover low energy asymmetric Prismatic-A-plane (PA/AP) interfaces important to twin growth in <span><math><mi>β</mi></math></span>-Sn. A Moment Tensor Potential (MTP) and Rapid Artificial Neural Network (RANN) interatomic potential suitable for studying twinning and phase transformations in Sn are made publicly available as part of this work.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121390"},"PeriodicalIF":9.3,"publicationDate":"2025-08-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144887370","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 : 2025-08-17DOI: 10.1016/j.actamat.2025.121445
Poh Yin Chong, Xingzhong Wu, Gabriel R. Castillo, Javier E. Garay
{"title":"Ultrafast, high-intensity laser material interaction in polycrystalline alumina transparent ceramics","authors":"Poh Yin Chong, Xingzhong Wu, Gabriel R. Castillo, Javier E. Garay","doi":"10.1016/j.actamat.2025.121445","DOIUrl":"10.1016/j.actamat.2025.121445","url":null,"abstract":"<div><div>High-intensity pulsed laser-material interaction involves various laser parameters and material properties that cause material modifications. This study investigates the laser-material interactions of single-crystal alumina (SCA) and transparent polycrystalline alumina (PCA) —two materials with similar composition (Al₂O₃) but distinct microstructures. Unlike SCA, PCA has grain boundaries, fundamentally altering its optical and mechanical properties. Single-shot ultrafast laser irradiations (<span><math><mrow><mi>λ</mi><mo>=</mo><mn>1030</mn><mi>n</mi><mi>m</mi></mrow></math></span>, <span><math><mrow><msub><mi>τ</mi><mi>p</mi></msub><mo>=</mo><mn>490</mn><mi>f</mi><mi>s</mi></mrow></math></span>) were conducted in the high-intensity regime (10<sup>12</sup> W/cm<sup>2</sup> to 10<sup>15</sup> W/cm<sup>2</sup>), where extreme temperatures and pressures drive modifications such as melting, ablation, and fracture. While both materials show a sublinear power law dependence of ablation depth on laser intensity, PCA exhibits a lower energy dependency and deeper ablation depths. The differences are partially attributed to increased absorption in the PCA caused by point and electrictronic defect groups. Surprisingly, PCA demonstrates fracture-like damage despite its higher indentation-induced fracture resistance. This is attributed to substantially different loading (pressure) application rates; indentation produces quasi-static loading whereas pulsed laser-induced damage occurs in a dynamic (shock) regime. Additionally, PCA has a comparable laser-induced damage threshold (LIDT) to SCA at high magnification and lower LIDT at lower magnification, reinforcing the role of microstructural effects in laser response. This is the first detailed study of ultrafast laser-induced modification in highly dense, fine-grained PCA. The findings should be useful for the development of ultrafast laser processing of transparent ceramics.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121445"},"PeriodicalIF":9.3,"publicationDate":"2025-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144895995","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 : 2025-08-17DOI: 10.1016/j.actamat.2025.121428
Y. Piao , S. Wang , D.S. Balint , F. Giuliani , E. Saiz , O. Gavalda-Diaz
{"title":"Deformation and toughening of graphite at the micron scale","authors":"Y. Piao , S. Wang , D.S. Balint , F. Giuliani , E. Saiz , O. Gavalda-Diaz","doi":"10.1016/j.actamat.2025.121428","DOIUrl":"10.1016/j.actamat.2025.121428","url":null,"abstract":"<div><div>Graphite is widely used across a range of high-performance applications, yet its fracture behaviour remains complex and insufficiently understood across lengthscales. In particular, how crystal-level mechanisms contribute to the macroscopic fracture resistance and how it can be used to design tougher materials remains unclear. Here, we investigate the fracture resistance of graphite single crystals using a microscale wedge-driven double cantilever beam (DCB) test under in situ scanning electron microscopy (SEM). The study focuses on Mode I crack propagation along the basal plane, where weak van der Waals interlayer forces dominate the crack propagation process. To accurately interpret the data, we first develop a microscale bending model based on single cantilever beam (SCB) tests, accounting for anisotropic elastic behaviour, interlayer slip and shear cracking during beam deflection. The model enables quantitative evaluation of the energy release rate in a DCB setup. Our results show that Mode I toughness in graphite is significantly higher – by factors of 3 to 30 – than Mode II measurements and theoretical predictions based solely on van der Waals bonding. These findings highlight the presence of additional toughening mechanisms at the crystal scale and provide a framework to evaluate fracture resistance in other van der Waals materials, supporting the design of microstructurally engineered materials and composites.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121428"},"PeriodicalIF":9.3,"publicationDate":"2025-08-17","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144864981","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 : 2025-08-16DOI: 10.1016/j.actamat.2025.121413
A. Kretschmer , A. Kirnbauer , R.J.W. Frost , D. Primetzhofer , M. Hans , J.M. Schneider , R. Schuster , P.H. Mayrhofer
{"title":"Unprecedented B solubility in cubic (Hf,Ta,Ti,V,Zr)B-C-N coatings","authors":"A. Kretschmer , A. Kirnbauer , R.J.W. Frost , D. Primetzhofer , M. Hans , J.M. Schneider , R. Schuster , P.H. Mayrhofer","doi":"10.1016/j.actamat.2025.121413","DOIUrl":"10.1016/j.actamat.2025.121413","url":null,"abstract":"<div><div>The impact of compositional complexity in Ti-B-C-N based coatings was investigated by depositing Ti-rich (Hf,Ta,Ti,V,Zr)B-C-N with varying B/C ratios (from 0/21 to 32/0<!--> <!-->at%). Despite a high B content of up to 32<!--> <!-->at%, all coatings exhibit a fine-grained columnar single-phase face-centered-cubic (fcc) solid solution without any boride phase. All coatings show similar hardness values of <span><math><mrow><mn>37</mn><mo>−</mo><mtext>38</mtext><mspace></mspace><mtext>GPa</mtext></mrow></math></span>, but increasing the B content reduces the indentation modulus. Ab initio calculations support this trend in elasticity and confirm the stability of these solid solutions. Despite increasing the compositional complexity, the addition of B and C has little influence on the lattice distortion. Among the coatings, <figure><img></figure> offers the best combination of high hardness (37.7<span><math><mrow><mo>±</mo><mtext>1.0</mtext><mspace></mspace><mtext>GPa</mtext></mrow></math></span>) and fracture toughness (<span><math><mrow><msub><mrow><mi>K</mi></mrow><mrow><mi>I</mi><mi>C</mi></mrow></msub><mo>=</mo><mn>4</mn><mo>.</mo><mn>0</mn><mo>±</mo></mrow></math></span>0.5<!--> <!-->MPa*m<sup>(1/2)</sup>). This compositionally complex, single-phase fcc-structured coating retains its hardness – even slightly increasing to 38.3<span><math><mrow><mo>±</mo><mtext>1.3</mtext><mspace></mspace><mtext>GPa</mtext></mrow></math></span> – upon vacuum annealing to 1200<!--> <!-->°C. X-ray diffraction and atom probe tomography confirm its high-temperature phase stability, with phase transformation occurring only above 1200<!--> <!-->°C. These results demonstrate the advantages of compositionally complex coatings, which outperform simpler Ti-B-N or Ti-C-N coatings with similar structure, and that the solubility limits can be extended beyond known boundaries by advanced materials science.</div></div>","PeriodicalId":238,"journal":{"name":"Acta Materialia","volume":"299 ","pages":"Article 121413"},"PeriodicalIF":9.3,"publicationDate":"2025-08-16","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"144887262","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}