Article
Materials Science, Multidisciplinary
Feng Li, Jia-Xiang Shang
Summary: The ideal tensile strengths of Cr along different crystallographic directions were determined using the first-principles method. The results showed that Cr has different ideal tensile strengths depending on its magnetic properties and crystallographic direction. The [001] direction was identified as the weakest, leading to cleavage failure in Cr. The correlation between the magnetic moment and volume in anti-ferromagnetic Cr was also analyzed, revealing an increase in magnetic moment with increasing volume and its eventual disappearance with increasing strain. Additionally, the density of states during the loading process was discussed.
Article
Chemistry, Physical
P. Kumar, P. Garg, K. N. Solanki, I Adlakha
Summary: This study investigates the effect of hydrogen on the ideal shear strength and plasticity of various metals using first-principles calculations. The presence of hydrogen causes volumetric expansion, which plays a key role in the observed shear strength response of cubic metals, while chemical contributions are significant in the case of HCP metals. The findings provide insights for a comprehensive understanding of hydrogen embrittlement.
INTERNATIONAL JOURNAL OF HYDROGEN ENERGY
(2021)
Article
Materials Science, Multidisciplinary
Yipeng An, Jie Li, Kun Wang, Guangtao Wang, Shijing Gong, Chunlan Ma, Tianxing Wang, Zhaoyong Jiao, Xiao Dong, Guoliang Xu, Ruqian Wu, Wuming Liu
Summary: This study investigates the superconductivities and topological properties of MgB2-type diborides using first-principles calculations with different exchange-correlation functionals. It is found that functionals with vdW correction can accurately predict critical temperature and reveal the impact of transition metal elements on superconducting behavior, as well as potential topological surface states.
Article
Materials Science, Multidisciplinary
M. Alfreider, M. Meindlhumer, V. Maier-Kiener, A. Hohenwarter, D. Kiener
Summary: Micromechanical testing techniques can reveal characteristics in materials that are otherwise impossible to address, but they pose more challenges compared to macroscopic testing. In this study, dynamic in situ microtensile testing and feature tracking were used to obtain continuous strain fields and evaluate stress-strain data, Poisson's ratio, and localization of plastic deformation. The presented image correlation method provides additional information in these experiments over commercial tools, serving as a starting point for studying deformation states with complex strain fields.
JOURNAL OF MATERIALS RESEARCH
(2021)
Article
Multidisciplinary Sciences
Qi Zhu, Lingyi Kong, Haiming Lu, Qishan Huang, Yingbin Chen, Yue Liu, Wei Yang, Ze Zhang, Frederic Sansoz, Haofei Zhou, Jiangwei Wang
Summary: The research reveals the unprecedented shear deformability of twins in nanocrystals, with extreme shear deformability up to 364% through TB sliding. The study shows that sliding-induced plasticity is orientation-dependent and relies critically on geometric inhomogeneities, which has implications for improving metal processing by severe plastic deformation.
Article
Materials Science, Multidisciplinary
John D. Shimanek, Shun-Li Shang, Allison M. Beese, Zi-Kui Liu
Summary: This study investigates the effect of alloying elements on the ideal shear strength of dilute Ni-based alloys through first-principles calculations. The results demonstrate the significant impact of atomic properties, such as size and electronegativity, on the variations in ideal shear strength. Additionally, the study reveals a strong linear relationship between the shear moduli of the alloys and their ideal shear strengths, indicating that the shear moduli of the individual alloying elements are not indicative of alloy shear strength. The research also showcases the potential application of Ni alloy data in identifying a set of atomic features suitable for machine learning applications to mechanical properties.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Shujing Dong, Xiang-Yang Liu, Caizhi Zhou
Summary: This research explores the deformation mechanisms and interface misfit dislocation structures of B2-FeAl/Al nanolayered composites through atomistic simulations. It is found that there are two sets of dislocations in the interface misfit dislocation network, and the influence of layer thickness on uniaxial deformation response is investigated. The study also reveals differences in deformation behavior between weak Fe/Cu and strong FeAl/Al interfaces, with the latter triggering strain localization and void formation.
JOURNAL OF MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Thomas Leiner, Nikola Koutna, Jozef Janovec, Martin Zeleny, Paul H. Mayrhofer, David Holec
Summary: Transition metal diborides can crystallize in different structures, and their transformations are studied using first-principles calculations. Sliding of individual planes in group IV-VII transition metal diborides along a transformation pathway is simulated, and energetic and structural changes are predicted. The results show that MnB2 and MoB2 have the lowest sliding barriers.
Article
Materials Science, Multidisciplinary
Sanjay Nayak, Chandan K. Singh, Martin Dahlqvist, Johanna Rosen, Per Eklund, Jens Birch
Summary: Recent experiments have shown that bulk superconductivity can be induced in AlB2-type ZrB2 and HfB2 by vanadium (V) doping. In this study, first-principles calculations were used to investigate the origin of superconductivity in V-doped ZrB2. The results suggest that doping-induced stress weakens the electron-phonon coupling (EPC), but concurrently induced charges strengthen it. However, the calculated critical transition temperature is at least one order of magnitude lower than experimental results, indicating a complex origin of superconductivity in these materials.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Mechanics
Can Cui, Xiaoguo Gong, Fangfang Xia, Weiwei Xu, Lijie Chen
Summary: Grain boundaries have a significant impact on crack nucleation in materials, with factors such as surface energy, grain boundary energy, and system potential energy influencing the process. It was found that as the twist angle of grain boundaries increases, high-angle boundaries are more favorable for crack nucleation, but specific low-angle boundaries can also facilitate crack formation.
ENGINEERING FRACTURE MECHANICS
(2021)
Article
Multidisciplinary Sciences
Qi Zhu, Qishan Huang, Yanzhong Tian, Shuchun Zhao, Yingbin Chen, Guang Cao, Kexing Song, Yanjun Zhou, Wei Yang, Ze Zhang, Xianghai An, Haofei Zhou, Jiangwei Wang
Summary: This study investigates the intrinsic deformability of defective twin boundaries in metallic materials and finds that inherent kinks on twin boundaries can facilitate the formation of secondary and hierarchical nanotwins. This defect-driven hierarchical twinning propensity is critically dependent on the kink height and is generally applicable in various metals and alloys.
Article
Materials Science, Multidisciplinary
Quanmin Xie, Yingkang Yao, Xuwen Liu, Jinshan Sun, Zheng Zhang, Lei Chen
Summary: By using first-principle density functional theory calculations, the new ternary diborides Sc0.5V0.5B2, Sc0.5Nb0.5B2, and Sc0.5Ta0.5B2 alloyed with TM scandium doping were systematically investigated. The hardness of these ternary systems was found to be higher than their binary counterparts, reaching up to about 45 GPa, making them promising candidates for superhard materials. The stable structure of these ternary systems was confirmed to be the hexagonal AlB2-type structure, which can retain stability up to 100 GPa.
MATERIALS TODAY COMMUNICATIONS
(2023)
Article
Mechanics
R. Baggio, O. U. Salman, L. Truskinovsky
Summary: The nucleation of dislocations in defect-free crystals begins as an elastic instability that breaks symmetry. Due to long-range elastic interactions, this instability develops simultaneously throughout the crystal and becomes a collective phenomenon through pattern formation. In this study, a novel mesoscopic tensorial model (MTM) of crystal plasticity is utilized to investigate the role of crystallographic symmetry in the development of dislocation nucleation patterns. The model is formulated in 2D and the unfolding of pattern formation is systematically compared in lattices with square and triangular symmetry. By applying pure shears on the boundary of the unloaded body, the conventional plastic mechanisms are avoided and the resulting dislocation patterns exhibit significant differences.
EUROPEAN JOURNAL OF MECHANICS A-SOLIDS
(2023)
Article
Multidisciplinary Sciences
Yan Lu, Yongchao Chen, Yongpan Zeng, Yin Zhang, Deli Kong, Xueqiao Li, Ting Zhu, Xiaoyan Li, Shengcheng Mao, Ze Zhang, Lihua Wang, Xiaodong Han
Summary: Understanding the nanoscale fracture processes and mechanisms in BCC metals is important for preventing failure. In this study, in situ atomic-resolution observations reveal the crack growth process and the effects of temperature and strain rate on crack growth. The results provide insights into the dislocation-mediated mechanisms of the ductile to brittle transition in BCC refractory metals.
NATURE COMMUNICATIONS
(2023)
Article
Multidisciplinary Sciences
Xiang Wang, Sixue Zheng, Shuhei Shinzato, Zhengwu Fang, Yang He, Li Zhong, Chongmin Wang, Shigenobu Ogata, Scott X. Mao
Summary: As the sample size decreases to the nanoscale, surface-related mechanisms become crucial in the deformation of nanoscale crystals, including diffusion-induced nucleation behaviors and the potential for mass transport facilitated by the ultrahigh surface-to-volume ratio.
NATURE COMMUNICATIONS
(2021)
Article
Materials Science, Ceramics
Hui Zhang, Tao Hu, Zhaojin Li, Yanhui Zhang, Minmin Hu, Xiaohui Wang, Yanchun Zhou
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2017)
Article
Chemistry, Physical
Fu-Zhi Dai, Zhihai Feng, Yanchun Zhou
JOURNAL OF ALLOYS AND COMPOUNDS
(2017)
Article
Materials Science, Multidisciplinary
Wei Sun, Huimin Xiang, Fu-Zhi Dai, Jiachen Liu, Yanchun Zhou
JOURNAL OF MATERIALS RESEARCH
(2017)
Article
Materials Science, Multidisciplinary
Yanchun Zhou, Fuzhi Dai, Huimin Xiang, Bin Liu, Zhihai Feng
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2017)
Article
Materials Science, Multidisciplinary
Yanchun Zhou, Huimin Xiang, Xiaohui Wang, Wei Sun, Fu-Zhi Dai, Zhihai Feng
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2017)
Article
Materials Science, Ceramics
Yanchun Zhou, Huimin Xiang, Fuzhi Dai, Zhihai Feng
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2018)
Article
Materials Science, Ceramics
Huimin Xiang, Zhihai Feng, Zhongping Li, Yanchun Zhou
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2017)
Article
Chemistry, Physical
Huimin Xiang, Zhihai Feng, Zhongping Li, Yanchun Zhou
JOURNAL OF ALLOYS AND COMPOUNDS
(2018)
Article
Materials Science, Ceramics
Yuchen Liu, Bin Liu, Huimin Xiang, Yanchun Zhou, Hongqiang Nian, Hongfei Chen, Guang Yang, Yanfeng Gao
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2018)
Article
Nanoscience & Nanotechnology
Hui Zhang, Xiaohui Wang, Erdong Wu, Yanchun Zhou
SCRIPTA MATERIALIA
(2018)
Article
Multidisciplinary Sciences
Huimin Xiang, Zhihai Feng, Zhongping Li, Yanchun Zhou
SCIENTIFIC REPORTS
(2018)
Article
Materials Science, Ceramics
Haiming Zhang, Biao Zhao, Huimin Xiang, Fu-Zhi Dai, Zhili Zhang, Yanchun Zhou
Summary: Cr2AlB2 powders exhibit excellent electromagnetic wave absorbing properties, even after high-temperature oxidation. They are promising candidates for microwave absorption applications due to their optimized absorption bandwidth across a wide frequency range.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2021)
Article
Materials Science, Ceramics
Wei Sun, Fuzhi Dai, Huimin Xiang, Jiachen Liu, Yanchun Zhou
CERAMICS INTERNATIONAL
(2017)
Article
Materials Science, Multidisciplinary
Yanchun Zhou, Fu-Zhi Dai, Huimin Xiang, Zhihai Feng
Article
Materials Science, Multidisciplinary
Fu-Zhi Dai, Yanchun Zhou, Wei Sun
Correction
Materials Science, Multidisciplinary
A. D. Boccardo, M. Tong, S. B. Leen, D. Tourret, J. Segurado
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tao Li, Qing Hou, Jie-chao Cui, Jia-hui Yang, Ben Xu, Min Li, Jun Wang, Bao-qin Fu
Summary: This study investigates the thermal and defect properties of AlN using molecular dynamics simulation, and proposes a new method for selecting interatomic potentials, developing a new model. The developed model demonstrates high computational accuracy, providing an important tool for modeling thermal transport and defect evolution in AlN-based devices.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Shin-Pon Ju, Chao-Chuan Huang, Hsing-Yin Chen
Summary: Amorphous boron nitride (a-BN) is a promising ultralow-dielectric-constant material for interconnect isolation in integrated circuits. This study establishes a deep learning potential (DLP) for different forms of boron nitride and uses molecular dynamics simulations to investigate the mechanical behaviors of a-BN. The results reveal the structure-property relationships of a-BN, providing useful insights for integrating it in device applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. Salman, S. Schmauder
Summary: Shape memory polymer foams (SMPFs) are lightweight cellular materials that can recover their undeformed shape through external stimulation. Reinforcing the material with nano-clay filler improves its physical properties. Multiscale modeling techniques can be used to study the thermomechanical response of SMPFs and show good agreement with experimental results.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Laura Gueci, Francesco Ferrante, Marco Bertini, Chiara Nania, Dario Duca
Summary: This study investigates the acidity of 30 Bronsted sites in the beta-zeolite framework and compares three computational methods. The results show a wide range of deprotonation energy values, and the proposed best method provides accurate calculations.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
K. A. Lopes Lima, L. A. Ribeiro Junior
Summary: Advancements in nanomaterial synthesis and characterization have led to the discovery of new carbon allotropes, including biphenylene network (BPN). The study finds that BPN lattices with a single-atom vacancy exhibit higher CO2 adsorption energies than pristine BPN. Unlike other 2D carbon allotropes, BPN does not exhibit precise CO2 sensing and selectivity by altering its band structure configuration.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Jay Kumar Sharma, Arpita Dhamija, Anand Pal, Jagdish Kumar
Summary: In this study, the quaternary Heusler alloys LiAEFeSb were investigated for their crystal structure, electronic properties, and magnetic behavior. Density functional theory calculations revealed that LiSrFeSb and LiBaFeSb exhibit half-metallic band structure and 100% spin polarization, making them excellent choices for spintronic applications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Roman A. Eremin, Innokentiy S. Humonen, Alexey A. Kazakov, Vladimir D. Lazarev, Anatoly P. Pushkarev, Semen A. Budennyy
Summary: Computational modeling of disordered crystal structures is essential for studying composition-structure-property relations. In this work, the effects of Cd and Zn substitutions on the structural stability of CsPbI3 were investigated using DFT calculations and GNN models. The study achieved accurate energy predictions for structures with high substitution contents, and the impact of data subsampling on prediction quality was comprehensively studied. Transfer learning routines were also tested, providing new perspectives for data-driven research of disordered materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Zhixin Sun, Hang Dong, Yaohui Yin, Ai Wang, Zhen Fan, Guangyong Jin, Chao Xin
Summary: In this study, the crystal structure, electronic structure, and optical properties of KH2PO4: KDP crystals under different pressures were investigated using the generalized gradient approximate. It was found that high pressure caused a phase transition in KDP and greatly increased the band gap. The results suggest that high pressure enhances the compactness of KDP and improves the laser damage threshold.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Tingting Yu
Summary: This study presents atomistic simulations revealing that an increase in driving force may result in slower grain boundary movement and switches in the mode of grain boundary shear coupling migration. Shear coupling behavior is found to effectively alleviate stress and holds potential for stress relaxation and microstructure manipulation in materials.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Zhang, X. Q. Deng, Q. Jing, Z. S. Zhang
Summary: The electronic properties of C2N/antimonene van der Waals heterostructure are investigated using density functional theory. The results show that by applying horizontal strain, vertical strain, electric field, and interlayer twist, the electronic structure can be adjusted. Additionally, the band alignment and energy states of the heterostructure can be significantly changed by applying vertical strain on the twisted structure. These findings are important for controlling the electronic properties of heterostructures.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Chad E. Junkermeier, Evan Larmand, Jean-Charles Morais, Jedediah Kobebel, Kat Lavarez, R. Martin Adra, Jirui Yang, Valeria Aparicio Diaz, Ricardo Paupitz, George Psofogiannakis
Summary: This study investigates the adsorption properties of carbon dioxide (CO2), methane (CH4), and dihydrogen (H2) in carbophenes functionalized with different groups. The results show that carbophenes can be promising adsorbents for these gases, with high adsorption energies and low desorption temperatures. The design and combination of functional groups can further enhance their adsorption performance.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Y. Borges, L. Huber, H. Zapolsky, R. Patte, G. Demange
Summary: Grain boundary structure is closely related to solute atom segregation, and machine learning can predict the segregation energy density. The study provides a fresh perspective on the relationship between grain boundary structure and segregation properties.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
M. R. Jones, L. T. W. Fey, I. J. Beyerlein
Summary: In this work, a three-dimensional ab-initio informed phase-field-dislocation dynamics model combined with Langevin dynamics is used to investigate glide mechanisms of edge and screw dislocations in Nb at finite temperatures. It is found that the screw dislocation changes its mode of glide at two distinct temperatures, which coincides with the thermal insensitivity and athermal behavior of Nb yield strengths.
COMPUTATIONAL MATERIALS SCIENCE
(2024)
Article
Materials Science, Multidisciplinary
Joshua A. Vita, Dallas R. Trinkle
Summary: This study introduces a new machine learning model framework that combines the simplicity of spline-based potentials with the flexibility of neural network architectures. The simplified version of the neural network potential can efficiently describe complex datasets and explore the boundary between classical and machine learning models. Using spline filters for encoding atomic environments results in interpretable embedding layers that can incorporate expected physical behaviors and improve interpretability through neural network modifications.
COMPUTATIONAL MATERIALS SCIENCE
(2024)