Article
Chemistry, Physical
Pandong Lin, Shugang Cui, Junfeng Nie, Lei He, Wendong Cui
Summary: This study investigates the interactions between displacement cascades and three types of structures (dislocations, dislocation loops, and grain boundaries) in BCC-Fe through molecular dynamics simulations. The results show that displacement cascades in systems interacting with these three types of structures tend to produce more defects. The changes in the atomic structures of dislocations, dislocation loops, and grain boundaries after displacement cascades are analyzed to understand the effects of irradiation damage on them.
Article
Chemistry, Physical
Sheng Li, Xiangding Wang, Jianzeng Ren, Chunyang Liu, Yifan Hu, Youwen Yang
Summary: Fe was successfully alloyed with Zn to improve the mechanical properties of orthopedic implants. The alloying process activated grain boundary pinning effect, resulting in refined grains and reduced stress concentration. The formation of intermetallic FeZn13 phases contributed to precipitation strengthening. The Zn-Fe alloys exhibited increased compression yield strength, hardness, and good biocompatibility, making them a promising candidate for orthopedic implants.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Materials Science, Multidisciplinary
Kai Hu, Jun Yi, Bo Huang, Xilei Bian, Gang Wang
Summary: This study overcomes the trade-off between strength and ductility in pure nickel materials by using grain boundary relaxation and optimizing grain size. The results show that grain boundary relaxation can improve both tensile strength and uniform elongation of nickel, and enhance the plastic deformation through controlling dislocation activities.
APPLIED MATERIALS TODAY
(2022)
Article
Materials Science, Multidisciplinary
Weiming Sun, Yue Jiang, Zhihui Zhang, Zhichao Ma, Guixun Sun, Jiangjiang Hu, Zhonghao Jiang, Xiaolong Zhang, Luquan Ren
Summary: The nanoindentation creep behavior and underlying mechanisms of nanocrystalline Ni and Ni-Fe alloy were studied using a new testing method. The continuous creep strain rate and apparent activation volume data were obtained using the continuous stiffness measurement (CSM) technique. The effects of loading rate and stacking fault energy on the nanoindentation creep behavior were analyzed. The study found that the Ni-Fe alloy showed higher creep resistance in the transient regime but lower creep resistance in the steady-state regime compared to Ni. The contact stiffness data obtained by CSM technique can be used to determine the creep stress data.
MATERIALS & DESIGN
(2023)
Article
Chemistry, Physical
Mateusz Chronowski, Jaroslaw Opara, Boris Straumal, Brigitte Baretzky, Pawel Zieba
Summary: This paper examines the go- and -stop movement of a receding reaction front (RF) during a discontinuous dissolution (DD) process. A special simulation procedure was used to predict the jerky motion of the RF. The results show significant differences between the DD process and the DP reaction in terms of go- and -stop motion and movement distance.
Article
Materials Science, Multidisciplinary
Malihe Zeraati, Razieh Arshadizadeh, Narendra Pal Singh Chauhan, Ghasem Sargazi
Summary: Fe-Co-Ni nanostructure ternary alloys were prepared by mechanical alloying, and their magnetic properties were optimized using multi-objective artificial neural networks and genetic algorithms. The study identified the most influential factors on magnetization saturation, coercivity, and grain size as percentage of Ni, ball to powder ratio, and the combined weight percentages of Ni and BPR.
MATERIALS TODAY COMMUNICATIONS
(2021)
Article
Materials Science, Multidisciplinary
Zhifu Zhao, Babak Safaei, Yanfei Wang, Fulei Chu, Yueguang Wei
Summary: This study investigated grain boundary elimination in two special bcc iron bicrystals through molecular dynamics simulations. The results showed that the elimination of grain boundaries enhanced resistance to intergranular fracture and led to directional anisotropy of intergranular crack propagation. The mechanisms of grain boundary elimination were revealed to be twinning and dislocation activities. This research provides valuable insights for grain boundary design.
MATERIALS & DESIGN
(2022)
Article
Materials Science, Multidisciplinary
N. Kvashin, N. Anento, D. Terentyev, A. Serra
Summary: The study revealed that {111} tilt grain boundary in iron can change orientation and act as a strong obstacle for gliding dislocations. The interaction between individual crystal dislocations and the grain boundary may lead to the deformation of the boundary or absorption of the dislocations, depending on the orientation of glide planes. Additionally, stress concentration from dislocation pile-ups enhances the reaction process of the grain boundary.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Engineering, Mechanical
Songjiang Lu, Qianhua Kan, Michael Zaiser, Zhenhuan Li, Guozheng Kang, Xu Zhang
Summary: This study examines the effects of grain size and dislocation source properties on the yield stress of ultrafine-grained polycrystals using three-dimensional multiscale discrete dislocation dynamics. The simulation demonstrates a nonmonotonic dependency of flow stress on dislocation source length and deviations from the classical Hall-Petch relationship in the grain size dependence of yield stress. The study provides insights into the controlling factors of yield stress in the ultrafine-grained regime and proposes a theoretical model to explain the combined effects of source length, grain size, and initial dislocation density.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Review
Materials Science, Multidisciplinary
M. H. Razmpoosh, C. DiGiovanni, Y. N. Zhou, E. Biro
Summary: The article provides an overview of Liquid Metal Embrittlement (LME) phenomenon and its mechanisms, emphasizing on the stress-assisted grain boundary diffusion mechanism as a key factor to reduce the risk of LME.
PROGRESS IN MATERIALS SCIENCE
(2021)
Article
Materials Science, Multidisciplinary
Zhiping Wang, Hongyu Xiao, Wei Chen, Yugang Li, Jiwei Geng, Keneng Li, Peikang Xia, Mingliang Wang, Xianfeng Li, Dong Chen, Haowei Wang
Summary: The dependence of grain boundary structure on precipitation at grain boundaries (GBs) in a TiB2/Al-Zn-Mg-Cu composite has been systematically investigated. It was found that the average size and coverage of grain boundary precipitates (GBPs) increase while the number density decreases with the increasing misorientation of low angle GBs (LAGBs). For high angle GBs (HAGBs), the coincidence site lattice (CSL) GBs and TiB2 particles have an effect on GBPs. The results indicate that TiB2 particles promote the nucleation of GBPs while limiting their growth.
MATERIALS CHARACTERIZATION
(2023)
Article
Nanoscience & Nanotechnology
Hyun-Bin Jeong, Seok-Won Choi, Seok-Hyeon Kang, Young-Kook Lee
Summary: The new high-strength Fe-10Mn-3.5Si steel exhibits superplasticity at lower temperatures, showing different microstructural and deformation features compared to previous superplastic steels, and is suitable for practical applications.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Computer Science, Artificial Intelligence
Li Wang, Yikang Guo, Biren Dalip, Yan Xiao, Richard D. Urman, Yingzi Lin
Summary: The study proposed an objective method for pain level assessment using pupillary response and machine learning algorithms. By utilizing genetic algorithm to select optimal features subset for artificial neural network, the accuracy reached 81.0%, indicating promising application potential.
APPLIED INTELLIGENCE
(2022)
Article
Materials Science, Multidisciplinary
Wei Wan, Changxin Tang
Summary: In this atomistic study, the structure-property correlations of Si (001) small angle mixed grain boundaries (SAMGBs) were investigated. It was found that the energy trends of SAMGBs followed the revised Read-Shockley relationship, and the structural transitions were determined by the dislocation core radii. The proportion, topology and structural signatures of different SAMGB types were also examined.
Article
Materials Science, Multidisciplinary
Yin Zhang, Kunqing Ding, Sandra Stangebye, Dengke Chen, Josh Kacher, Olivier Pierron, Ting Zhu
Summary: Dislocation nucleation plays a crucial role in the plastic deformation of crystalline materials. However, accurately predicting the mode and rate of dislocation nucleation under typical experimental loading conditions through molecular dynamics simulation is challenging due to timescale limitations. In this study, the researchers used the free-end nudged elastic band method to determine the activation energies and activation volumes of dislocation nucleation in four typical face-centered cubic metals. Their focus was on surface and grain boundary dislocation nucleation processes. The atomistically determined activation volumes of these processes were found to be larger than 10b(3) under typical experimental loading conditions. The results were then compared with experimentally measured activation volumes in ultrafine-grained and nanocrystalline metals, providing mechanistic insight into their rate-controlling deformation mechanisms.
Article
Physics, Applied
Anirban Chandra, Puneet Kumar Patra, Baidurya Bhattacharya
JOURNAL OF APPLIED PHYSICS
(2015)
Article
Physics, Applied
Matukumilli V. D. Prasad, Baidurya Bhattacharya
JOURNAL OF APPLIED PHYSICS
(2015)
Article
Chemistry, Physical
Puneet Kumar Patra, Baidurya Bhattacharya
JOURNAL OF CHEMICAL PHYSICS
(2015)
Article
Mechanics
Subhamoy Sen, Baidurya Bhattacharya
Article
Chemistry, Multidisciplinary
Matukumilli V. D. Prasad, Baidurya Bhattacharya
Article
Construction & Building Technology
Subhamoy Sen, Baidurya Bhattacharya
STRUCTURAL CONTROL & HEALTH MONITORING
(2017)
Article
Engineering, Civil
Subhamoy Sen, Baidurya Bhattacharya
STRUCTURE AND INFRASTRUCTURE ENGINEERING
(2017)
Article
Materials Science, Multidisciplinary
Anirban Chandra, Puneet Kumar Patra, Baidurya Bhattacharya
MATERIALS RESEARCH EXPRESS
(2016)
Article
Chemistry, Multidisciplinary
Matukumilli V. D. Prasad, Baidurya Bhattacharya
Article
Engineering, Civil
Subhamoy Sen, Baidurya Bhattacharya
Article
Multidisciplinary Sciences
Puneet Kumar Patra, Baidurya Bhattacharya
SCIENTIFIC REPORTS
(2018)
Article
Engineering, Civil
Baidurya Bhattacharya
Summary: Progressive collapse is an important mode of system failure where a relatively minor local damage can lead to the collapse of a significant portion of a structure. Structural robustness is crucial in confining initial damages and ranking various structures in terms of their susceptibility to progressive collapse. A new robustness index for binary, coherent structural systems has been proposed to measure a structure's indifference to initial damage and has been demonstrated on an indeterminate truss structure.
Article
Construction & Building Technology
Hongfan Wang, Qian Chen, Anil K. Agrawal, Sherif El-Tawil, Baidurya Bhattacharya, Waider Wong
Summary: In this study, computational simulation is used to investigate the response of a long-span suspension bridge to sudden loss of suspenders. The results show that as the number of removed suspenders increases, the damage to the bridge also increases, with the most critical location for suspender removal being near the middle of the bridge. The study also finds that the bridge responses to the sequential loss and simultaneous loss of the same group of suspenders are almost identical, indicating the high robustness of suspension bridges like the prototype system under consideration.
JOURNAL OF STRUCTURAL ENGINEERING
(2022)
Article
Physics, Fluids & Plasmas
Puneet Kumar Patra, Baidurya Bhattacharya
Article
Physics, Fluids & Plasmas
Puneet Kumar Patra, Baidurya Bhattacharya
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)
