Article
Chemistry, Multidisciplinary
Jiangang He, Yi Xia, Wenwen Lin, Koushik Pal, Yizhou Zhu, Mercouri G. Kanatzidis, Chris Wolverton
Summary: An effective strategy of weakening interatomic interactions and suppressing lattice thermal conductivity based on chemical bonding principles is presented, leading to the discovery of 30 compounds with (ultra)low lattice thermal conductivities by screening the local coordination environments of crystalline compounds. This work not only provides insights into the physical origin of low lattice thermal conductivity in a large family of copper/silver-based compounds, but also offers an efficient approach to discover and design materials with targeted thermal transport properties.
ADVANCED FUNCTIONAL MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Russlan Jaafreh, Yoo Seong Kang, Kotiba Hamad
Summary: In this study, a machine learning model was built to predict the lattice thermal conductivity of crystalline materials, and compounds with ultralow LTCs were identified through validation and screening. The model's predictive reliability was confirmed, demonstrating accurate prediction of the LTC-temperature behavior of new compounds.
ACS APPLIED MATERIALS & INTERFACES
(2021)
Article
Chemistry, Physical
Somnath Acharya, Junphil Hwang, Kwangrae Kim, Jungwon Kim, Woohyun Hwang, Aloysius Soon, Woochul Kim
Summary: This study reveals the quasi-random distribution of distorted nanostructures (QDDN) in high-entropy materials as the key factor for their superior thermoelectric properties. The QDDN exhibits nanoscale disorder, causing a high level of lattice-strain-induced distortion. Theoretical analysis confirms that the QDDN leads to strong phonon scattering throughout the phonon spectrum. An enhancement of 132% in zT was achieved by utilizing the QDDN in a Cu0.8Ag0.2[-Ga0.8In0.2]0.99Zn0.01Te2 compound compared to pure CuGaTe2. These findings contribute to the understanding and further improvement of thermoelectric materials.
Article
Chemistry, Physical
Pengju Han, Meihua Hu, Ying Tian, Shuaizhou Jiang, Shangsheng Li
Summary: In this study, Mn-doped CuSb1-xMnxSe2 samples were synthesized and their thermoelectric properties were characterized. The results showed that Mn doping significantly optimized the carrier concentration and mobility, enhancing the electrical transport performance. Additionally, the lattice thermal conductivity of the compounds decreased, resulting in a higher figure of merit ZT.
JOURNAL OF ALLOYS AND COMPOUNDS
(2024)
Article
Physics, Condensed Matter
Junyu Fan, Yan Su, Zhaoyang Zheng, Jijun Zhao
Summary: Research on the thermodynamic properties of several representative energetic materials at finite temperatures shows significant effects of temperature on lattice parameters and thermal expansion coefficients, with TATB exhibiting higher expansion rate in the inter-layer direction. The calculated heat capacities accurately reproduce experimental trends and provide rich information for thermodynamic data.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Hao Zhu, Chenchen Zhao, Pengfei Nan, Xiao-ming Jiang, Jiyin Zhao, Binghui Ge, Chong Xiao, Yi Xie
Summary: Understanding the intrinsic lattice thermal conductivity in (Bi-2)(m)(Bi2Te3)(n) compounds involves the interaction between heat-carrying acoustic phonons and low-frequency optical phonons, chemical bond softening, lattice anharmonicity, and small Brillouin zone volume contributing to low cutoff frequency of acoustic phonon modes. These mechanisms together result in intrinsically low lattice thermal conductivity, making the compounds potential candidates for future thermoelectric applications and guiding the design of materials with desired thermal transport properties.
CHEMISTRY OF MATERIALS
(2021)
Article
Chemistry, Physical
Huifang Luo, Xin Li, Yuxiang Wang, Yeqing Jin, Mingjia Yao, Jiong Yang
Summary: This study used a high-throughput workflow to screen out five room-temperature active Peltier cooling materials from 2958 Heusler materials. These materials have high electrical conductivity and large Seebeck coefficients, with effective thermal conductivity greater than copper at room temperature and ΔT = 1 K.
NPJ COMPUTATIONAL MATERIALS
(2022)
Article
Chemistry, Physical
Minghui Wu, Hongping Yang, Fengyan Xie, Li Huang
Summary: This study investigates the lattice dynamics of the binary compound Mg3Sb2 and its ternary analog CaMg2Sb2 using first-principles calculations. The results show that the moderate anharmonicity in CaMg2Sb2 leads to a T-1 temperature dependence of kappa(L), while the strong quartic anharmonicity in MgMg2Sb2 results in an ultralow kappa(L) with weak temperature dependence.
Article
Polymer Science
Ana Dora Rodrigues Pontinha, Johanna Maentyneva, Paulo Santos, Luisa Duraes
Summary: This study compares the thermomechanical behavior of different materials under accelerated ageing conditions, including insulation materials using recycled rubber and other comparison materials. Among them, aerogel-based materials showed superinsulation behavior and good flexibility, while extruded polystyrene exhibited permanent deformation under compression. In general, ageing conditions led to a slight increase in thermal conductivity, which disappeared after drying of the samples in an oven, and a decrease in Young's moduli.
Article
Materials Science, Multidisciplinary
Touwen Fan, Zixiong Ruan, Te Hu, Kai Wang, Shiyun Duan, Yuanxiang Deng, Pingying Tang, Yuanzhi Wu
Summary: This study investigates the mechanical, thermal, and electrical properties of L1(2)-Al3M compounds in Al-based alloys at different temperatures and pressures. The results show that these properties are closely related to the radius of M atoms and electron transfer from M to Al. Additionally, the study concludes that L1(2)-Al3M compounds are not suitable for thermoelectric devices and provides information on the thermal conductivity of Al alloys.
MATERIALS TODAY COMMUNICATIONS
(2022)
Article
Chemistry, Multidisciplinary
Tong Xing, Chenxi Zhu, Qingfeng Song, Hui Huang, Jie Xiao, Dudi Ren, Moji Shi, Pengfei Qiu, Xun Shi, Fangfang Xu, Lidong Chen
Summary: This study achieved a superhigh thermoelectric figure-of-merit (zT) of approximately 2.5 at 700 K by regulating the (Mg, Bi) co-doping in GeTe. The research found that (Mg, Bi) co-doping can effectively reduce the lattice thermal conductivity of GeTe compounds and introduce additional electrons to optimize carrier concentration, thereby improving the overall thermoelectric performance of the material.
ADVANCED MATERIALS
(2021)
Article
Chemistry, Physical
Thomas A. R. Purcell, Matthias Scheffler, Luca M. Ghiringhelli
Summary: Accurate and explainable AI models are promising tools for accelerating the discovery of new materials. The SISSO algorithm, with its deterministic nature, expands the range of possible descriptors by introducing a new representation of mathematical expressions and controlled nonlinear optimization. Improvements in solver algorithms for regression and classification also enhance the reliability and efficiency of SISSO.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Xunuo Lou, Shuang Li, Xiang Chen, Qingtang Zhang, Houquan Deng, Jian Zhang, Di Li, Xuemei Zhang, Yongsheng Zhang, Haibo Zeng, Guodong Tang
Summary: This study successfully prepared polycrystalline SnSe materials with ultralow lattice thermal conductivity and high thermoelectric performance by utilizing lattice strain technology. The static lattice strain caused by lattice dislocations and stacking faults, as well as the effects of Ga doping, provide an effective path to improve thermoelectric performance.
Article
Physics, Applied
Yufeng Luo, Mengke Li, Hongmei Yuan, Haibin Cao, Huijun Liu
Summary: Considering the importance of heat management in micro-and nano-electronic devices, evaluating the lattice thermal conductivity (kappa(L)) of two-dimensional materials becomes necessary. However, accurately predicting kappa(L) has been proven to be challenging, especially for systems with large unit cell and low symmetry. In this study, we propose a physically interpretable descriptor using the sure independence screening and sparsifying operator (SISSO) approach to quickly determine the kappa(L) of potential monolayer systems. The derived descriptor shows good reliability, with a high Pearson correlation coefficient of 0.98 between the real and predicted kappa(L).
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2023)
Article
Materials Science, Ceramics
Jieqiang Jiang, Zuhao Shi, Arramel, Jinyong Zhang, Tengfei Deng, Neng Li
Summary: This article investigates the temperature-dependent elastic and thermodynamic properties of (Zr0.5Hf0.5)C and reveals the weakening of the covalent characters at high temperatures. HfC exhibits the highest bulk modulus and lowest thermal expansion among the studied materials. (Zr0.5Hf0.5)C shows comparable shear and Young's modulus performance to HfC when T > 1000 K and has the highest anisotropy. The lattice thermal conductivity decreases with increasing temperature for ZrC, HfC, and (Zr0.5Hf0.5)C, with (Zr0.5Hf0.5)C having the smallest lattice thermal conductivity.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Applied
Javier Amaya Suarez, Jose J. Plata, Antonio M. Marquez, Javier Fdez Sanz
Summary: This study utilizes density functional theory calculations to investigate the main reaction steps of CO oxidation at PtCu nanoparticles, revealing the significant role of the intermetallic surface structure in the high catalytic activity of these nanoparticles. By comparing with clean Pt (111) surface and different Cu-doped models, it is found that the presence of Cu induces segregation of CO and O-2 molecules at specific sites, leading to a unique CO-assisted mechanism for O-2 dissociation with a lower kinetic barrier compared to traditional Pt surfaces.
Article
Materials Science, Multidisciplinary
Cormac Toher, Corey Oses, Marco Esters, David Hicks, George N. Kotsonis, Christina M. Rost, Donald W. Brenner, Jon-Paul Maria, Stefano Curtarolo
Summary: Disorder enhances desired material properties and provides new approaches for material synthesis. High-entropy ceramics have wide-ranging applications in various fields, such as coatings, thermal and environmental barriers, catalysts, batteries, thermoelectrics, and nuclear energy management.
Article
Engineering, Multidisciplinary
Materials Genome Engineering-Article Andrew Supka, Nicholas A. Mecholsky, Marco Buongiorno Nardelli, Stefano Curtarolo, Marco Fornari
Summary: This paper presents a two-layer high-throughput calculation method. In the first layer, crystal structure and chemical composition changes of selected III-V semiconductors, skutterudites, rock salt, and layered chalcogenides are analyzed. The second layer searches for critical points within 1.5 eV of the Fermi level in the full Brillouin zone and characterizes them by computing the effective masses. The study highlights the importance of considering the complexity of the band structure and using complementary approaches to compute effective masses.
Article
Chemistry, Multidisciplinary
Xiaoyu Wang, Davide M. Proserpio, Corey Oses, Cormac Toher, Stefano Curtarolo, Eva Zurek
Summary: A metallic, covalently bonded carbon allotrope is predicted via first principles calculations. It exhibits superior mechanical properties and conventional superconductivity. Its properties can be tuned by varying the carbon content and doping.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
(2022)
Article
Multidisciplinary Sciences
Arrigo Calzolari, Corey Oses, Cormac Toher, Marco Esters, Xiomara Campilongo, Sergei P. Stepanoff, Douglas E. Wolfe, Stefano Curtarolo
Summary: In this study, the authors investigated the optical properties of high-entropy transition-metal carbides and discovered that their optical response can be tuned by changing their composition and concentration. Experimental results showed that high-entropy carbides exhibit plasmonic properties even at high temperatures. These findings provide new insights for the development of multifunctional high-entropy ceramics.
NATURE COMMUNICATIONS
(2022)
Article
Materials Science, Multidisciplinary
Marco Esters, Andriy Smolyanyuk, Corey Oses, David Hicks, Simon Divilov, Hagen Eckert, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: Disordered materials are of great interest in high-temperature applications due to their enhanced properties compared to ordered materials. However, calculating the thermophysical properties of disordered compounds, such as thermal expansion, is challenging and hinders computational screenings. In this work, a new method called QH-POCC is introduced, which leverages the local tile-expansion of disorder to calculate the thermomechanical properties of disordered systems in the quasi-harmonic approximation. The methodology is validated using two systems and demonstrates promising results for studying the thermomechanical properties of disordered materials.
Article
Materials Science, Multidisciplinary
Corey Oses, Marco Esters, David Hicks, Simon Divilov, Hagen Eckert, Rico Friedrich, Michael J. Mehl, Andriy Smolyanyuk, Xiomara Campilongo, Axel van de Walle, Jan Schroers, A. Gilad Kusne, Ichiro Takeuchi, Eva Zurek, Marco Buongiorno Nardelli, Marco Fornari, Yoav Lederer, Ohad Levy, Cormac Toher, Stefano Curtarolo
Summary: The realization of novel technological opportunities in computational and autonomous materials design requires efficient frameworks. aflow++ has provided interconnected algorithms and workflows to address this challenge for more than two decades. This article presents an overview of the software and its functionalities, highlighting key focus areas such as structural, electronic, thermodynamic, and thermomechanical properties, as well as complex material modeling. The software prioritizes interoperability, consistency of results, and validation schemes for high-throughput data generation, contributing to the development of reliable materials databases.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Marco Esters, Corey Oses, Simon Divilov, Hagen Eckert, Rico Friedrich, David Hicks, Michael J. Mehl, Frisco Rose, Andriy Smolyanyuk, Arrigo Calzolari, Xiomara Campilongo, Cormac Toher, Stefano Curtarolo
Summary: To support computational and experimental research, it is crucial to develop platforms that allow easy data access and provide tools for data generation and analysis, considering the diverse needs and experience levels of users. The FAIR principles offer a framework that promotes these efforts. This article presents aflow.org, a web ecosystem that provides FAIR-compliant access to AFLOW databases. It offers graphical and programmatic retrieval methods to ensure accessibility for all users, as well as applications of important features of the AFLOW software for users' own calculations. Outreach activities to provide AFLOW tutorials and materials science education to a global and diverse audience will also be discussed.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Ceramics
Lun Feng, William G. Fahrenholtz, Gregory E. Hilmas, Stefano Curtarolo
Summary: Dense, dual-phase (Cr,Hf,Nb,Ta,Ti,Zr)B2-(Cr,Hf,Nb,Ta,Ti,Zr)C ceramics were synthesized and densified by boro/carbothermal reduction of oxides and spark plasma sintering, respectively. The high-entropy carbide content was about 14.5 wt%. The pinning effect of the two-phase ceramic suppressed grain growth, resulting in average grain sizes of 2.7+/-1.3 mu m for the boride phase and 1.6+/-0.7 mu m for the carbide phase. Vickers hardness values increased from 25.2+/-1.1 GPa to 38.9+/-2.5 GPa due to the indentation size effect. Boro/carbothermal reduction is a convenient method for synthesizing and densifying dual-phase high entropy boride-carbide ceramics with different combinations of transition metals and different proportions of boride and carbide phases.
JOURNAL OF THE EUROPEAN CERAMIC SOCIETY
(2023)
Article
Chemistry, Multidisciplinary
Virginia Carnevali, Shriparna Mukherjee, David J. Voneshen, Krishnendu Maji, Emmanuel Guilmeau, Anthony V. Powell, Paz Vaqueiro, Marco Fornari
Summary: Understanding the relationship between crystal structure, chemical bonding, and lattice dynamics is crucial for designing materials with low thermal conductivities. The bismuthinite-aikinite series has been identified as a family of n-type semiconductors with exceptionally low lattice thermal conductivities. This study investigates the structure, electronic properties, and vibrational spectrum of aikinite to explain its ultralow thermal conductivity, which is close to the minimum for amorphous and disordered materials. The results show that the rotating lone pairs and vibrational motion are an effective mechanism to achieve ultralow thermal conductivity in crystalline materials.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2023)
Article
Materials Science, Multidisciplinary
Douglas E. Wolfe, Christopher M. DeSalle, Caillin J. Ryan, Robert E. Slapikas, Ryan T. Sweny, Ryan J. Crealese, Petr A. Kolonin, Sergei P. Stepanoff, Aman Haque, Simon Divilov, Hagen Eckert, Corey Oses, Marco Esters, Donald W. Brenner, William G. Fahrenholtz, Jon-Paul Maria, Cormac Toher, Eva Zurek, Stefano Curtarolo
Summary: Titanium carbonitride (TiCN) is an advanced and commercially important hard ceramic material that has recently been successfully fabricated into bulk ceramics using FAST. This study aims to evaluate the relationships between structure, processing, properties, and performance of binderless TiCN ceramics, particularly in regard to indentation hardness across different loads and deformation length scales. Through micro-/nanoindentation, valuable insights into the load-dependent hardness distributions, sensitivity to elasto-plastic parameters, and multiscale parameterization were obtained. These findings provide a critical understanding of the interplay between compositional/microstructural evolution and FAST processing parameters for next-generation hard ceramics.
Article
Materials Science, Multidisciplinary
Cormac Toher, Mackenzie J. Ridley, Kathleen Q. Tomko, David Hans Olson, Stefano Curtarolo, Patrick E. Hopkins, Elizabeth J. Opila
Summary: Rare-earth silicates, used as environmental barrier coatings, show systematic trends in their properties. By combining first-principles calculations and experimental measurements, this study investigates the relationship between these properties and the radius of the rare-earth cation. The results provide design rules for developing new thermal and environmental barrier coatings with optimized functionality.
Article
Chemistry, Physical
Takashi Hagiwara, Koichiro Suekuni, Pierric Lemoine, Carmelo Prestipino, Erik Elkaim, Andrew R. Supka, Rabih Al Rahal Al Orabi, Marco Fornari, Emmanuel Guilmeau, Bernard Raveau, Hikaru Saito, Philipp Sauerschnig, Michihiro Ohta, Yui Kanemori, Michitaka Ohtaki
Summary: Copper-based sulfide Cu(3)0Ti(6)Sb(2)S(32) with a colusite-like cubic structure is synthesized and characterized in this study. The electronic structure and vibrational properties are investigated using experiments and first-principles calculations. The design approach based on the pseudobinary composition is demonstrated to be a promising direction for the discovery of new copper-based sulfides with tunable transport properties.
CHEMISTRY OF MATERIALS
(2023)
Editorial Material
Multidisciplinary Sciences
Luca M. Ghiringhelli, Carsten Baldauf, Tristan Bereau, Sandor Brockhauser, Christian Carbogno, Javad Chamanara, Stefano Cozzini, Stefano Curtarolo, Claudia Draxl, Shyam Dwaraknath, Adam Fekete, James Kermode, Christoph T. Koch, Markus Kuehbach, Alvin Noe Ladines, Patrick Lambrix, Maja-Olivia Himmer, Sergey V. Levchenko, Micael Oliveira, Adam Michalchuk, Ronald E. Miller, Berk Onat, Pasquale Pavone, Giovanni Pizzi, Benjamin Regler, Gian-Marco Rignanese, Joerg Schaarschmidt, Markus Scheidgen, Astrid Schneidewind, Tatyana Sheveleva, Chuanxun Su, Denis Usvyat, Omar Valsson, Christof Woell, Matthias Scheffler
Summary: This paper presents the need for data sharing and repurposing in materials science and the importance of implementing the FAIR data principles. It focuses mainly on the FAIRification of computational materials science data and discusses the challenges related to experimental data and materials science ontologies.
Article
Chemistry, Physical
Jose J. Plata, Ernesto J. Blancas, Antonio M. Marquez, Victor Posligua, Javier Fdez Sanz, Ricardo Grau-Crespo
Summary: Nanostructuring is an effective approach to improve the thermoelectric behavior of materials. However, the effectiveness is limited if excessively small particle sizes are necessary to decrease the lattice thermal conductivity. This study combines ab initio calculations and machine learning to systematically investigate the thermoelectric properties of nanostructured AgInTe2, showing that ZT values up to 2 can be achieved at 700 K with an average grain size in the range of 10-100 nm.
JOURNAL OF MATERIALS CHEMISTRY A
(2023)
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)