Article
Chemistry, Physical
PengCheng Wen, LiJun Yuan, Ran Tao, Jing Li, Da Li
Summary: This study investigates the influence of alloying elements on the oxidation resistance of high-temperature titanium alloy through first-principles calculations, and screens out the alloying elements that can improve the oxidation resistance. Further research reveals that the multi-alloying of Al and screening element X-t has a significant impact on the oxygen adsorption and diffusion, which is expected to enhance the oxidation resistance of high-temperature titanium alloys.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Ruixue Tian, Chaofeng Liu, Guifeng Zhang, Aimin Wu, Man Yao, Hao Huang
Summary: First-principles calculations based on density functional theory were used to systematically investigate the impacts of point defects, including vacancies and antisites, on the Li adsorption and diffusion in monolayer titanium disulfide (TiS2). The results show that defect types strongly influence Li adsorption and diffusion capabilities, with certain defects enhancing adsorption and diffusion rates significantly. This study provides insights for designing high-performance electrode materials for rechargeable batteries.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Yuchen Hu, Linzhang Suo, Qianxin Long, Lichun Cheng, Qingrong Yao, Zhao Lu, Jianqiu Deng, Huaiying Zhou
Summary: In this work, the impurity diffusion coefficients of ten different elements in BCC Nb were studied by first-principles calculation. The results provide valuable insights into the atomic diffusion properties of Nb-based alloys, which are important for their potential applications in aerospace.
Article
Chemistry, Physical
Javed Rehman, Xiaofeng Fan, M. K. Butt, Amel Laref, Van An Dinh, W. T. Zheng
Summary: Research on 2D materials like SnSe2 for Na and K ion batteries has shown promising results, with strong adsorption, conductive behavior, low activation barriers, and high theoretical capacity, making them potentially productive for commercialization.
APPLIED SURFACE SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Guangyao Huang, Zhibo Zhang, Kaiwen Kang, Zhanqiu Tan, Hong Zhu, Valochko Alexander, Kaihong Zheng, Zhiqiang Li, Herbert M. Urbassek
Summary: In this study, the transport of carbon in aluminum carbide was investigated using density functional theory, revealing the growth mechanism. The diffusion of carbon was found to exhibit strong anisotropy, consistent with experimental results. A growth model was established to qualitatively and quantitatively explain the growth of aluminum carbide.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Nanoscience & Nanotechnology
Kazuki Shitara, Katsuya Yokota, Masato Yoshiya, Junko Umeda, Katsuyoshi Kondoh
Summary: In this study, beta-Ti alloys with high strengths and low elasticities were designed using first-principles calculations and experimental validations. N, O, Si, and Zr were selected as solute elements to achieve high solid-solution strengthenings and low Young's moduli in beta-Ti alloys. Among them, the beta-Ti alloy with N exhibited significant solid-solution strengthening with the highest ratio of strength to Young's modulus. This computational screening approach is believed to be effective in developing high-performance materials.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
Tian Lan, Qi An
Summary: A novel artificial intelligence framework combining deep reinforcement learning techniques with density functional theory simulations has been developed to automate the search and evaluation of complex catalytic reaction networks. Demonstrated on the Haber-Bosch process, the framework shows outstanding capability in discovering complicated reaction paths.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2021)
Article
Materials Science, Multidisciplinary
Kai Duemmler, Michael Woods, Toni Karlsson, Ruchi Gakhar, Benjamin Beeler
Summary: Molten salts have various applications in nuclear reactor designs and the solar industry, but the transport properties of molten salts at elevated temperatures are not well understood. This study uses ab initio Molecular Dynamics to investigate the transport properties of different molten salt systems. The diffusion coefficient, viscosity, and isochoric heat capacity are compared to experimental and computational data. This is the first study to explore long timescales for the determination of transport properties in molten salts using AIMD.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Chemistry, Multidisciplinary
Yibo Wang, Zhenbo Peng, Nianxiang Qiu, Heming He, Rongjian Pan, Lu Wu, Qing Huang, Shiyu Du
Summary: The study investigates the fuel performance of uranium silicide U3Si5 using first-principles methods, revealing that Si-1 atoms are more prone to forming point defects. It predicts the formation of non-stoichiometric U-rich phase of U3Si5 and shows that helium atoms tend to reside in interstitial sites.
Article
Chemistry, Physical
Yifan Li, Xingming Zhang, Tiantian Wu, Jianfeng Tang, Lei Deng, Wei Li, Liang Wang, Huiqiu Deng, Wangyu Hu
Summary: The dissolution and diffusion properties of hydrogen in transition metal carbides were studied using first-principles calculations. It was found that hydrogen tends to occupy the trigonal site in these carbides, with the bonding interaction between hydrogen and the nearest-neighbor carbon atom playing a key role in stability. Temperature-dependent solubility and diffusion coefficients were determined, with hydrogen showing poorer solubility and difficulty in migration in TMC compared to pure vanadium. Additionally, a linear relationship was observed between diffusion barrier and hydrogen solution energy in transition metal carbides.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Chemistry, Physical
Kaori Seino, Atsushi Oshiyama
Summary: This study conducts first-principles total-energy calculations based on real-space density-functional theory to unveil the atom-scale mechanisms of surface diffusion of adatoms on the Si-faced 3C-SiC(111) stepped surface. The research findings are fundamental in understanding the epitaxial growth mechanisms on SiC surfaces and improving the quality of SiC power devices.
APPLIED SURFACE SCIENCE
(2021)
Article
Chemistry, Physical
Takashi Tsuchimochi, Kaname Takaoki, Kazutaka Nishiguchi, Seiichiro L. Ten-no
Summary: In this study, first-principles calculations were used to investigate the electronic structures and carrier properties of BP/BiVO4 heterostructures. It was found that the electronic structure strongly depends on the specific BiVO4 surface, and multiple layers of BP can be experimentally controlled to enhance the photocatalytic efficiency of the system.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Materials Science, Multidisciplinary
Guotan Liu, Han Chen, Weihong Gao, Zhihao Huang, Yuxi Yang, Zifeng Li, Mufu Yan, Yu-dong Fu
Summary: The adsorption and diffusion of nitrogen atoms in Ti bulk and Ti surface layer were studied, with consideration of Al doping in the surface layer. This study provides fundamental insights into the diffusion mechanism in the nitriding treatment of titanium alloys.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2022)
Article
Materials Science, Coatings & Films
Ganesh Kumar Nayak, Maxim N. Popov, David Holec
Summary: The study demonstrates that in TiN, V impurity diffuses faster than Ti self-diffusion, with the vacancy-mediated mechanism dominating over the interstitial one. The influence of temperature is much stronger than that of pressure.
SURFACE & COATINGS TECHNOLOGY
(2021)
Article
Construction & Building Technology
Yunjian Li, Haoqiang Ai, Kin Ho Lo, Youchao Kong, Hui Pan, Zongjin Li
Summary: This study reveals the adsorption mechanism of water on the C3S surface, and identifies the relationship between adsorption energy, electron transfer, and bond strength. The mechanism of water adsorption is explained by the electron transfer from the C3S surface to the water molecule, resulting in the downward shift of bonding molecular orbital. The water molecules become more structured and motionless as they get closer to the surface, and the stability of adsorption differs between isolated and bulk water.
CEMENT AND CONCRETE RESEARCH
(2022)
Article
Chemistry, Multidisciplinary
Tsutomu Kanno, Hiromasa Tamaki, Masato Yoshiya, Hiroshi Uchiyama, Sachiko Maki, Masaki Takata, Yuzuru Miyazaki
Summary: A study on Mg3Sb2 revealed it to be heavily disordered with Frenkel defects and charge-neutral defect complexes. This compound exhibits exotic n-type dopability and a deviation from the standard temperature dependency in terms of thermal conductivity.
ADVANCED FUNCTIONAL MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
Katsuya Yokota, Abdollah Bahador, Kazuki Shitara, Junko Umeda, Katsuyoshi Kondoh
Summary: The tensile strength of single beta phase titanium alloy Ti-35 at.% Ta was improved using oxygen solid solution, leading to an increase in 0.2% yield strength. This increase in strength was mainly attributed to the effect of oxygen solid solution, as confirmed by theoretical trends in the experimental results.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Nanoscience & Nanotechnology
Wataru Sekimoto, Susumu Fujii, Masato Yoshiya
Summary: Edge dislocations have a significant impact on phonon thermal conduction in their vicinity, with a combination of factors leading to a remarkable suppression in thermal conductivity.
SCRIPTA MATERIALIA
(2021)
Article
Chemistry, Multidisciplinary
Hiroaki Ito, Kazuki Shitara, Yongming Wang, Kotaro Fujii, Masatomo Yashima, Yosuke Goto, Chikako Moriyoshi, Nataly Carolina Rosero-Navarro, Akira Miura, Kiyoharu Tadanaga
Summary: The study discovered a metastable phase superionic conductor through trial-and-error synthesis, showing improved ion conductivity compared to stable materials. Neutron diffraction and computational methods were utilized to determine the metastable structure and elucidate the mechanism of kinetic stabilization.
Article
Multidisciplinary Sciences
Hiroki Ubukata, Fumitaka Takeiri, Kazuki Shitara, Cedric Tassel, Takashi Saito, Takashi Kamiyama, Thibault Broux, Akihide Kuwabara, Genki Kobayashi, Hiroshi Kageyama
Summary: The introduction of chemical disorder by substitutional chemistry into ionic conductors is a common strategy to stabilize high-symmetric phases while maintaining ionic conductivity at lower temperatures. Hydride materials, especially Ba2-delta H3-2 delta X, show promising ionic conductivity below 300 degrees C, opening new directions in electrochemical use of hydrogen. The layered anion order in these materials, along with Schottky defects, helps suppress structural transitions and retain a highly symmetric lattice.
Article
Physics, Multidisciplinary
Takafumi Ishibe, Ryo Okuhata, Tatsuya Kaneko, Masato Yoshiya, Seisuke Nakashima, Akihiro Ishida, Yoshiaki Nakamura
Summary: In this study, researchers observed extremely small interface thermal resistance at the interface of the amorphous-germanium sulfide/epitaxial-lead telluride superlattice. Ab initio lattice dynamics calculations indicated that high phonon transmission through this interface can be predicted, suggesting that controlling phonon density-of-states and phonon group velocity similarity can be a comprehensive guideline to manage heat conduction in nanoscale systems.
COMMUNICATIONS PHYSICS
(2021)
Article
Physics, Applied
Susumu Fujii, Kohei Funai, Tatsuya Yokoi, Masato Yoshiya
Summary: This study investigates the thermal conductivity of MgO grain boundaries in nanocrystalline materials, revealing different thermal conduction scales across and along the grain boundaries. Numerical analyses show that suppressing thermal conductivity in polycrystalline materials is dominated by grain boundary scattering, while in nanocrystalline materials, the reduction of intragrain thermal conductivity along grain boundaries also plays a significant role.
APPLIED PHYSICS LETTERS
(2021)
Article
Nanoscience & Nanotechnology
Kazuki Shitara, Katsuya Yokota, Masato Yoshiya, Junko Umeda, Katsuyoshi Kondoh
Summary: In this study, beta-Ti alloys with high strengths and low elasticities were designed using first-principles calculations and experimental validations. N, O, Si, and Zr were selected as solute elements to achieve high solid-solution strengthenings and low Young's moduli in beta-Ti alloys. Among them, the beta-Ti alloy with N exhibited significant solid-solution strengthening with the highest ratio of strength to Young's modulus. This computational screening approach is believed to be effective in developing high-performance materials.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Chemistry, Multidisciplinary
V. Pavan Kumar, S. Passuti, B. Zhang, S. Fujii, K. Yoshizawa, P. Boullay, S. Le Tonquesse, C. Prestipino, B. Raveau, P. Lemoine, A. Paecklar, N. Barrier, X. Zhou, M. Yoshiya, K. Suekuni, E. Guilmeau
Summary: Understanding the mechanisms connecting heat, electron transport, crystal structures, and defect chemistry is crucial for developing materials with thermoelectric properties. In this study, we synthesized self-doped compounds Cu2+xMn1-xGeS4 and used advanced characterization techniques to reveal the presence of interconnected nanodomains with high-density coherent interfaces. By combining experiments with ab initio calculations, we discuss the relationship between the crystal structure and thermoelectric properties, and demonstrate that substituting excess Cu+ for Mn2+ significantly enhances the power factor and figure of merit ZT.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Chemistry, Multidisciplinary
Takahiro Yamada, Masato Yoshiya, Masahiro Kanno, Hiroshi Takatsu, Takuji Ikeda, Hideaki Nagai, Hisanori Yamane, Hiroshi Kageyama
Summary: Tin-based intermetallics with tunnel frameworks containing zigzag Na chains that excite correlated rattling impinging on the framework phonons are attractive as thermoelectric materials due to their low lattice thermal conductivity. The correlated rattling of Na atoms in the zigzag chains and the origin of the low thermal conductivity is uncovered through experimental and computational analyses. These findings reveal that phonon scattering by the correlated rattling Na chains is enhanced when there is a shorter inter-rattler distance, suggesting potential strategies for the development of thermoelectric materials with low thermal conductivity.
ADVANCED MATERIALS
(2023)
Article
Chemistry, Physical
Yee Hui Robin Chang, Kaiyuan Yao, Keat Hoe Yeoh, Masato Yoshiya, Junke Jiang, Moi Hua Tuh, Heng Yen Khong, Thong Leng Lim
Summary: In this study, hybrid functional first-principles calculations were used to explore the photocatalytic hydrogen evolution activity of SiP-PtS2 heterostructure. The calculated results show that SiP-PtS2 has good dynamic stability and suitable band gap, making it an effective material for solar energy conversion. An important feature of this heterostructure is that its band edges cross the water redox potential at pH of 0, allowing for efficient hydrogen production.
JOURNAL OF PHYSICAL CHEMISTRY C
(2023)
Article
Chemistry, Inorganic & Nuclear
Kazuki Shitara, Akihide Kuwabara, Naoyoshi Nunotani, Muhammad Radzi Iqbal Bin Misran, Miki Inada, Tomoki Uchiyama, Yoshiharu Uchimoto, Nobuhito Imanaka
Summary: The ionic conduction mechanism in M2+-doped lanthanum oxybromide (LaOBr) was investigated through theoretical calculations and experimental analyses. The presence of dopant ions resulted in significant changes in the positions of La3+ ions, which were experimentally supported. The migration of Br- ions was found to be more probable than that of O2- ions. The evaluation of association and migration energies showed good agreement with experimental results.
DALTON TRANSACTIONS
(2023)
Article
Materials Science, Ceramics
Wataru Sekimoto, Susumu Fujii, Masato Yoshiya
Summary: This study investigates the impact of kink dislocations on phonon thermal conduction in MgO and reveals that increasing the length of the screw component significantly reduces the thermal conductivity. Atomic contributions to thermal conductivity show that both atoms near and away from the kink dislocation exhibit suppressed thermal conductivity compared to perfect edge dislocations.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2023)
Review
Materials Science, Ceramics
Katsuyuki Matsunaga, Masato Yoshiya, Naoya Shibata, Hiromichi Ohta, Teruyasu Mizoguchi
Summary: Point defects, dislocations, grain boundaries, and interfaces are crucial for the physical and chemical properties of ceramics. Controlling these crystal defects is essential in tailoring ceramic materials with superior properties. This article reviews recent research on the properties and phenomena in ceramics resulting from crystal defects, with a particular emphasis on the importance of crystal defect cores. Advances in nanoscale characterizations and theoretical calculations have enabled the acquisition of quantitative data on the electronic structures enclosed within crystal-defect cores, providing a clear understanding of various ceramic properties at the electronic and atomic levels.
JOURNAL OF THE CERAMIC SOCIETY OF JAPAN
(2022)
Article
Chemistry, Inorganic & Nuclear
Kazuki Shitara, Akihide Kuwabara, Keisuke Hibino, Kotaro Fujii, Masatomo Yashima, James R. Hester, Masanori Umeda, Naoyoshi Nunotani, Nobuhito Imanaka
Summary: The study revealed that in Ca-doped LaOCl, Cl- ions are the main carrier and ionic conduction primarily occurs through a Cl- ion vacancy mechanism.
DALTON TRANSACTIONS
(2021)
Article
Nanoscience & Nanotechnology
Jie Zhang, Xiaoyang Chen, MingJian Ding, Jiaqiang Chen, Ping Yu
Summary: This study enhances the compositional inhomogeneity of relaxor ferroelectric thin films to improve their dielectric temperature stability. The prepared films exhibit a relatively high dielectric constant and a very low variation ratio of dielectric constant over a wide temperature range.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xiaoyu Chen, Ranran Zhang, Hao Zou, Ling Li, Qiancheng Zhu, Wenming Zhang
Summary: Polyaniline-manganese dioxide composites exhibit high conductivity, long discharge platform, and stable circulation, and the specific capacity is increased by providing additional H+ ions to participate in the reaction.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xutao Huang, Yinping Chen, Jianjun Wang, Gang Lu, Wenxin Wang, Zan Yao, Sixin Zhao, Yujie Liu, Qian Li
Summary: This study aims to establish a novel approach to better understand and predict the behavior of materials with multi-scale lamellar microstructures. High-resolution reconstruction and collaborative characterization methods are used to accurately represent the microstructure. The mechanical properties of pearlite are investigated using crystal plasticity simulation and in-situ scanning electron microscopy tensile testing. The results validate the reliability of the novel strategy.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Cheng Chen, Fanchao Meng, Jun Song
Summary: This study systematically investigated the unfaulting mechanism of single-layer interstitial dislocation loops in irradiated L12-Ni3Al. The unfaulting routes of the loops were uncovered and the symmetry breaking during the unfaulting processes was further elucidated. A continuum model was formulated to analyze the energetics of the loops and predict the unfaulting threshold.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Darshan Bamney, Laurent Capolungo
Summary: This work investigates the formation of adjoining twin pairs (ATPs) at grain boundaries (GBs) in hexagonal close-packed (hcp) metals, focusing on the co-nucleation (CN) of pairs of deformation twins. A continuum defect mechanics model is proposed to study the energetic feasibility of CN of ATPs resulting from GB dislocation dissociation. The model reveals that CN is preferred over the nucleation of a single twin variant for low misorientation angle GBs. Further analysis considering GB character and twin system alignment suggests that CN events could be responsible for ATP formation even at low m' values.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Bing Han, Zhengqian Fu, Guoxiang Zhao, Xuefeng Chen, Genshui Wang, Fangfang Xu
Summary: This study investigates the behavior of electric-field induced antiferroelectric to ferroelectric (AFE-FE) phase transition and reveals the evolution of atomic displacement ordering as the cause for the transition behavior changing from sharp to diffuse. The novel semi-ordered configuration results from the competing interaction between long-range displacement modulation and compositional inhomogeneity, which leads to a diffuse AFE-FE transition while maintaining the switching field.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Akib Jabed, Golden Kumar
Summary: This study demonstrates that cryogenic rejuvenation promotes homogeneous-like flow and increases ductility in metallic glass samples. Conversely, annealing has the opposite effect, resulting in a smoother fracture surface.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Xin Ji, Yan Chong, Satoshi Emura, Koichi Tsuchiya
Summary: A heterogeneous microstructure in Ti-15Mo-3Al alloy with heterogeneous distributions of Mo element and omega(iso) precipitates has achieved a four-fold increase in tensile ductility without a loss of tensile strength, by blocking the propagation of dislocation channels and preventing the formation of micro-cracks.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Amit Samanta, Prasanna Balaprakash, Sylvie Aubry, Brian K. Lin
Summary: This study proposes a combined large-scale first principles approach with machine learning and materials informatics to quickly explore the chemistry-composition space of advanced high strength steels (AHSS). The distribution of aluminum and manganese atoms in iron is systematically explored using first principles calculations to investigate low stacking fault energy configurations. The use of an automated machine learning tool, DeepHyper, speeds up the computational process. The study provides insights into the distribution of aluminum and manganese atoms in systems containing stacking faults and their effects on the equilibrium distribution.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Guowei Zhou, Yuanzhe Hu, Zizheng Cao, Myoung Gyu Lee, Dayong Li
Summary: In this work, a physics-constrained neural network is used to predict grain-level responses in FCC material by incorporating crystal plasticity theory. The key feature, shear strain rate of slip system, is identified based on crystal plasticity and incorporated into the loss function as physical constitutive equations. The introduction of physics constraints accelerates the convergence of the neural network model and improves prediction accuracy, especially for small-scale datasets. Transfer learning is performed to capture complex in-plane deformation of crystals with any initial orientations, including cyclic loading and arbitrary non-monotonic loading.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Pengfei Yang, Qichang Li, Zhongying Wang, Yuxiao Gao, Wei Jin, Weiping Xiao, Lei Wang, Fusheng Liu, Zexing Wu
Summary: In this study, the HER performance of Ru-based catalysts is significantly improved through the dual-doping strategy. The obtained catalyst exhibits excellent performance in alkaline freshwater and alkaline seawater, and can be stably operated in a self-assembled overall water splitting electrolyzer.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Ilias Bikmukhametov, Garritt J. Tucker, Gregory B. Thompson
Summary: Depositing a Ni-1at. % P film can facilitate the formation of multiple quintuple twin junctions, resulting in a five-fold twin structure and a pentagonal pyramid surface topology. The ability to control material structures offers opportunities for creating novel surface topologies, which can be used as arrays of field emitters or textured surfaces.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Zening Yang, Weiwei Sun, Zhengyu Sun, Mutian Zhang, Jin Yu, Yubin Wen
Summary: Multicomponent oxides (MCOs) have wide applications and accurately predicting their thermal expansion remains challenging. This study introduces an innovative attention-based deep learning model, which achieves improved performance by using two self-attention modules and demonstrates adaptability and interpretability.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Ze Liu, Cai Chen, Yuanxun Zhou, Lanting Zhang, Hong Wang
Summary: This study attempts to address the gap in cooling rates between thin film deposition and bulk metallic glass (BMG) casting by correlating the glass-forming range (GFR) determined from combinatorial materials chips (CMCs) with the glass-forming ability (GFA) of BMG. The results show that the full-width at half maximum (FWHM) of the first sharp diffraction peak (FSDP) is a good indicator of BMG GFA, and strong positive correlations between FWHM and the critical casting diameter (Dmax) are observed in various BMG systems. Furthermore, the Pearson correlation coefficients suggest possible similarities in the GFA natures of certain BMG pairs.
SCRIPTA MATERIALIA
(2024)
Article
Nanoscience & Nanotechnology
Mike Schneider, Jean-Philippe Couzinie, Amin Shalabi, Farhad Ibrahimkhel, Alberto Ferrari, Fritz Koermann, Guillaume Laplanche
Summary: This work aims to predict the microstructure of recrystallized medium and high-entropy alloys, particularly the density and thickness of annealing twins. Through experiments and simulations, a database is provided for twin boundary engineering in alloy development. The results also support existing theories and empirical relationships.
SCRIPTA MATERIALIA
(2024)
