Article
Materials Science, Multidisciplinary
Qihao Liang, Shayuan Weng, Tao Fu, Sen Hu, Xianghe Peng
Summary: In this study, the formation mechanisms of stacking fault tetrahedron (SFT) in high-entropy alloys were investigated using molecular dynamics simulations. The migration and thickening of grain boundaries, as well as the nucleation and glide of dislocations from the grain boundaries, were found to be the main causes of deformation, leading to the formation of SFT. Two types of dislocation reaction-based mechanisms were observed, without the involvement of vacancy aggregation or Frank loops.
MATERIALS CHEMISTRY AND PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Yeran Shi, Wenting Ye, Dongpeng Hua, Qing Zhou, Zhuobin Huang, Yuxin Liu, Shuo Li, Ting Guo, Yongnan Chen, Stefan J. Eder, Haifeng Wang
Summary: This article reports a groundbreaking study on CoCrFeMnNi/Gr nanocomposites, highlighting their exceptional mechanical properties. The authors use molecular dynamics simulations to reveal the profound impact of graphene on the nucleation and propagation of dislocations in HEAs. They demonstrate that the high stresses at the interface between HEA and graphene lead to out-of-plane deformation of graphene, accommodating the plasticity of HEA. The authors also establish a relationship between the mechanical properties of the nanocomposites and the tensile direction and thickness of HEA. These findings are crucial for the design of advanced materials with unprecedented strength and ductility.
MATERIALS TODAY PHYSICS
(2023)
Article
Nanoscience & Nanotechnology
Chengbin Wei, Yiping Lu, Xinghao Du, Jun Wang, Tongmin Wang
Summary: The high-entropy alloys Co29Cr29Fe29Ni12.5W0.5 prepared by vacuum induction melting and mechanical processing exhibited outstanding mechanical properties with a yield strength of 1.13 GPa and fracture elongation of 24.3% after annealing at 725 degrees C. The addition of W element and ultrafine grain structure were attributed to the excellent mechanical properties observed in the alloy.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Nanoscience & Nanotechnology
Chengbin Wei, Yiping Lu, Xinghao Du, Jun Wang, Tongmin Wang
Summary: Nonequiatomic Co29Cr29Fe29Ni12.5W0.5 high-entropy alloys exhibited outstanding mechanical properties after annealing at 725 degrees C, attributed to the addition of the W element and ultrafine grain structure. Dislocation slip, stacking faults, and nano-twins governed the deformation mechanism in the annealed alloy.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Qiang Wang, Liangcai Zeng, Tengfei Gao, Hui Du, Xinwang Liu
Summary: The microstructure and room-temperature tensile deformation behavior of the cast CrFeCoNiAl0.7 high-entropy alloy were investigated, revealing excellent tensile properties and the mechanisms of dislocation gliding, dislocation walls formation, and stacking faults generation during deformation.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Nanoscience & Nanotechnology
Chengbin Wei, Yiping Lu, Xinghao Du, Tingju Li, Tongmin Wang, Peter K. Liaw
Summary: The non-equiatomic Co29Cr29Fe29Ni12.5W0.5 high-entropy alloy exhibited exceptional strength-ductility synergy at cryogenic temperatures, with significant increase in yield strength and outstanding ductility. The microstructure transformed to a hexagonal-close packed phase at low temperatures, contributing to the high mechanical properties observed.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Engineering, Mechanical
Xiaorong Liu, Dongpeng Hua, Yeran Shi, Zhuobin Huang, Qing Zhou, Shuo Li, Haifeng Wang
Summary: By comparing the dislocation patterning and scratch system dependence between TiZrVTa high entropy alloy (RHEA) and pure Ta under tribological loading, this study reveals that TiZrVTa RHEA exhibits a stable and excellent tribological response due to the pinning effect of lattice distortion and chemical composition fluctuations on dislocations. RHEA shows better tribological properties than pure Ta in any scratch system, and dislocation patterning is more concentrated at the scratching trace. The expansion of dislocation patterning in RHEA when scratching along the slip system ((110)[1-10]) indicates the possibility of severe plastic deformation under favorable stress conditions. This study aims to deepen the understanding of the excellent tribological properties of RHEA and facilitate the development of RHEA with improved tribological performance.
TRIBOLOGY INTERNATIONAL
(2023)
Article
Materials Science, Multidisciplinary
Yongkun Mu, Lunhua He, Sihao Deng, Yuefei Jia, Yandong Jia, Gang Wang, Qijie Zhai, Peter K. Liaw, Chain-Tsuan Liu
Summary: In this study, a combination of high-density dislocation structures and high-volume-fraction ductile nano-precipitates was successfully achieved in a high-entropy alloy using a three-dimensional printing technique. The resulting structure, known as the dislocation-precipitate skeleton architecture, demonstrated ultra-high tensile strength and significant ductility, which were attributed to the synergistic strengthening of dislocation-precipitation and the evolution of multiple stacking fault structures.
Article
Nanoscience & Nanotechnology
Wei Jiang, Xuzhou Gao, Yazhou Guo, Xiang Chen, Yonghao Zhao
Summary: In this study, the dynamic impact behavior and deformation mechanisms of a Cr26Mn20Fe20Co20Ni14 high-entropy alloy were systematically explored. The alloy exhibited uniform plastic deformation and a significant strain rate dependence in yield strength. Microstructural analyses revealed a transition in deformation mechanisms and interactions between different dislocations, stacking faults, and twins in strengthening the material. This work provides a comprehensive understanding of the high-entropy alloy's behavior and strengthening mechanisms.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Engineering, Mechanical
Dongpeng Hua, Qiaosheng Xia, Wan Wang, Qing Zhou, Shuo Li, Dan Qian, Junqin Shi, Haifeng Wang
Summary: Understanding contact-induced behavior in metals is crucial for studying mechanical properties. Nanoindentation studies on CoCrNi MEA revealed unique dislocation nucleation at Cr-rich clusters, contrary to conventional homogeneous nucleation in pure metals. Compositional inhomogeneity and temperature were found to influence defect behavior, with nanotwin formation and phase-transformation promoted at low temperatures.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Chemistry, Physical
Yuxiao Li, Yu Chen, Raymond Kwesi Nutor, Nan Wang, Qingping Cao, Xiaodong Wang, Dongxian Zhang, Jian-Zhong Jiang
Summary: The mechanical properties of high-entropy alloys (HEAs) can be regulated by altering the stacking fault energy (SFE) through compositional modulation. In this work, the addition of Al to Co-rich HEAs improved their strength-ductility product and altered the fracture mode. Molecular dynamics simulations confirmed the improvement in mechanical properties by Al-alloying.
Article
Chemistry, Physical
Changyu Dong, Xuefeng Lu, Panfeng Yang, Xin Guo, Junqiang Ren, Hongtao Xue, Junchen Li, Fuling Tang, Hui Li, Yutian Ding, Peiqing La
Summary: In this study, molecular dynamics simulation was used to investigate the tensile response and deformation mechanism of single crystal nanopillars under various influencing factors. The research found that the number of stair-rod dislocations is highest in nanopillars with 10% Co content. The formation of dislocation aggregations under certain conditions can lead to stress increase, while dislocation density varies in different loading directions.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Materials Science, Multidisciplinary
Ayobami Daramola, Anna Fraczkiewicz, Giovanni Bonny, Akiyoshi Nomoto, Gilles Adjanor, Christophe Domain, Ghiath Monnet
Summary: This work investigates the properties of dislocations in a Co-free high entropy alloy compared to Austenitic Stainless Steel using molecular dynamics (MD) simulations. The results show that the HEA alloy requires higher critical stress to move dislocations. The theoretical investigation suggests that a simple constitutive mobility law can accurately predict dislocation velocity in both alloys.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Engineering, Mechanical
Jin-Kyung Kim, Ji Hoon Kim, Hyojin Park, Jin-Seob Kim, Guanghui Yang, Rosa Kim, Taejin Song, Dong-Woo Suh, Jongryoul Kim
Summary: An in-depth characterization of deformation defects in the FCC Fe40Mn40Co10Cr10 high entropy alloy at room temperature and subzero temperature reveals similar deformation mechanisms and dislocation structures at both temperatures, with higher strain hardening rate observed at subzero temperature.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Engineering, Mechanical
Zhipeng Zhang, Qishan Huang, Haofei Zhou
Summary: High entropy alloys (HEAs) have attracted attention as structural and functional materials due to their atomic lattice distortion and compositional space. This study introduces custom-designed low-angle grain boundaries (LAGBs) into quinary HEA nanocrystals, aiming to improve the mechanical stability. Through molecular dynamics simulations, two distinct LAGB-mediated deformation behaviors are revealed in nanoscale HEAs, providing insights into deformation mechanisms and design of HEA nanomaterials.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Biochemistry & Molecular Biology
K. Vijay Reddy, Snehanshu Pal
Summary: Rolling processes induce a network of shear bands in bulk metallic glasses, enhancing overall plasticity. Molecular dynamics simulations show that cold rolling creates dense concentrated shear bands, while hot rolling forms scattered thicker shear bands.
JOURNAL OF MOLECULAR MODELING
(2021)
Article
Materials Science, Multidisciplinary
K. Vijay Reddy, Snehanshu Pal
Summary: This study investigates the effects of basal texture weakening and twin nucleation mechanisms under compressive loads during the cold-rolling process using molecular dynamics simulations. The results show that twinning propagates along the grains through twin boundary disconnection steps, while multiple thickness reductions contribute to overall texture weakening. Grain refinement also plays a role in texture weakening.
Article
Materials Science, Multidisciplinary
K. Vijay Reddy, Timothy J. Rupert, Snehanshu Pal
Summary: The presence of amorphous intergranular films in NC Ni specimens affects the deformation behavior during the fabrication process, reducing grain rotations and boundary movements while generating a harder surface and softer core.
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Debdas Roy, Snehanshu Pal, Chandra Sekhar Tiwary, Ashish Kumar Gupta, Pokula Narendra Babu, Rahul Mitra
Summary: This study investigates the stability and strength of nano-crystalline Cu alloys at high temperatures, achieved through cryomilling and hot pressing. Results show that the addition of 1% W in the Cu matrix can effectively restrict grain growth, leading to higher hardness, strength, and strain to failure in the alloy.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Materials Science, Multidisciplinary
Shailesh Kumar Singh, Govind Kumar, Pokula Narendra Babu, Snehanshu Pal, Saurabh Vashistha, M. S. Azam, Saurabh Dixit
Summary: Novel methods for probing and evaluating the mechanical properties of high entropy alloys are gaining popularity. This study focuses on the plastic deformation response of a eutectic high entropy alloy using experimental and computational approaches. Nanoindentation techniques were used to evaluate the mechanical properties and understand the elasto-plastic behavior of different phases in the alloy. Molecular dynamic simulations were performed to capture the deformation mechanism and predict load variation with depth. The findings contribute to understanding the bulk mechanical response of multicomponent alloys and aid in designing structural materials with high fracture toughness.
PHILOSOPHICAL MAGAZINE
(2022)
Article
Polymer Science
Savita Gupta, Snehanshu Pal, Bankim Chandra Ray
Summary: A comparative analysis was conducted on CFRP laminate to understand the design aspect of cutouts under tensile and flexural loading. Tensile loading was found to be more detrimental than flexural loading for composite laminate with hole. SEM and optical micrographs were analyzed to perceive the failure mechanisms of laminates under two different loading conditions, with Mode I dominated delamination in OHT and Mode II dominated delamination in OHF failure.
JOURNAL OF APPLIED POLYMER SCIENCE
(2022)
Article
Materials Science, Ceramics
Srishti Mishra, Snehanshu Pal
Summary: The structural evolution of Al90Sm10 metallic glass nanowire under torsion deformation at different speeds has been investigated using molecular dynamics simulation. It was found that with increasing torsion speed, the generation of shear transformation zones becomes uneven and the width of shear bands is constrained to narrow regions. Furthermore, the improvement of Voronoi polyhedra also enhances plastic deformation.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Snehanshu Pal, K. Vijay Reddy, Chuang Deng
Summary: In this study, a novel columnar nanocrystalline Cu specimen was designed using molecular dynamics simulations, which exhibited exceptional thermal stability and mitigated the Hall-Petch breakdown phenomenon. The coincidence site lattice (CSL) grain boundaries in the specimen enabled continuous enhancement in strength with decreasing grain size, which is significant for the design of ultra-strong and stable nanocrystalline metals with advanced mechanical and structural properties.
Article
Materials Science, Multidisciplinary
Mouparna Manna, Snehanshu Pal
Summary: This study investigates the radiation damage in irradiated copper specimens using molecular dynamics simulations. The results show that nanostructured copper specimens have fewer defects and grain boundaries serve as effective radiation sinks.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Biochemical Research Methods
Pokula Narendra Babu, Snehanshu Pal
Summary: In this study, the creep-ratcheting deformation behavior of columnar nanocrystalline Al with varying grain sizes was investigated at different temperatures using molecular dynamics simulations. The underlying deformation mechanisms for two stress ratios were evaluated. The results showed that the highest strain accumulation and rapid hysteresis loop proliferation were achieved at 653 K, and the cyclic hardening and cyclic softening phenomena dominated at 300 K and 653 K, respectively. Grain boundary migration, diffusion, widening, sliding, and merging were identified as the predominant deformation mechanisms for all deformation temperatures.
JOURNAL OF MOLECULAR GRAPHICS & MODELLING
(2023)
Article
Metallurgy & Metallurgical Engineering
Dinesh Kumar Mishra, Rutuparna Pattanaik, Gourahari Behera, Renu Prava Dalai, Sushant Kumar Badjena
Summary: In this study, Al-SiC-TiO2 hybrid composites were synthesized by reinforcing aluminum matrix with SiC and TiO2 powders using a powder metallurgy route. The influence of varying TiO2 content on the microstructure and mechanical properties was thoroughly evaluated. Scanning electron micrographs confirmed the uniform distribution and growth of interfacial bonding between the matrix phase and reinforcement particles. Additionally, hardness and density values significantly increased with increasing TiO2 content. Compressive strength reached a maximum at 5 wt.% TiO2, but decreased at higher TiO2 contents due to excess cluster formation.
INTERNATIONAL JOURNAL OF MATERIALS RESEARCH
(2023)
Article
Materials Science, Multidisciplinary
Renu Prava Dalai, Sushree P. Mohapatra, Debasis Nayak, Dinesh K. Mishra, Ajit Behera
Summary: Powder metallurgy is an effective method for producing Cu-Al-based alloys. Adding Ni to Cu-Al alloys can increase stability, hardness, and strength. In this study, Cu-12Al alloys with varying Ni content were prepared using powder metallurgy. The presence of Ni in Cu-12Al-Ni alloys influenced the structure and properties of the alloy. Increasing Ni content improved hardness but decreased density values. Cu-12Al alloys without Ni exhibited higher wear loss and corrosion rate.
JOURNAL OF MATERIALS ENGINEERING AND PERFORMANCE
(2023)
Article
Engineering, Electrical & Electronic
Aditi Panda, Ruchira Naskar, Snehanshu Pal
Summary: Thermo-mechanical treatments are important for improving the quality of metals by enabling the evolution of metal microstructures. Computer-based simulations of these treatments have become popular in the metallurgy industry due to their efficiency and accuracy. In this study, a generative adversarial network architecture is proposed for denoising steel microstructure images, which shows better performance compared to state-of-the-art techniques.
IEEE SENSORS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
Savita Gupta, Srinivasu Dasari, Snehanshu Pal, Rajesh Kumar Prusty, Bankim Chandra Ray
Summary: The study evaluated the flexural behavior of CFRP composite laminate with open hole and different stacking sequences. It found that open hole resulted in strength degradation, with specific stacking sequences showing higher flexural and open hole flexural strength. The complex damage mode during flexural loading, involving both tensile and compressive failure modes, was observed.
INTERNATIONAL JOURNAL OF MATERIALS & PRODUCT TECHNOLOGY
(2021)
Proceedings Paper
Materials Science, Multidisciplinary
Gajanan M. Naik, B. N. Anjan, Ravindra Badiger, Sadashiv Bellubbi, Dinesh Kumar Mishra
Summary: This study investigated the effects of machining parameters on the surface roughness of wire EDM of INCONEL 718 super alloy. Through ANOVA analysis, it was found that pulse-on time was the most significant parameter affecting surface roughness. A regression model was developed to relate machining parameters to surface roughness, with a maximum prediction error of less than 8% validated with optimal setting parameters.
MATERIALS TODAY-PROCEEDINGS
(2021)
Article
Chemistry, Physical
B. P. Akhouri, R. Perween, J. R. Solana
Summary: Monte Carlo simulations are used to obtain the equation of state and internal energy of fluids with Mie n-m potentials, and its performance is tested against a third order perturbation theory. The theory is then applied to tune the potentials for real fluids and achieve accurate fit with experimental data.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Malaisamy Veerapandian, Nagarajan Hemavathy, Alagesan Karthika, Jayaraman Manikandan, Umashankar Vetrivel, Jeyaraman Jeyakanthan
Summary: This study investigates the conformational stability and flexibility of SpeB enzyme and its interactions with substrate. The research finds that neutral pH 7 and alkaline pH 11 are the optimal conditions for stable binding between SpeB and substrate.
MOLECULAR SIMULATION
(2024)
Article
Chemistry, Physical
Maipelo Nyepetsi, Olayinka A. Oyetunji, Foster Mbaiwa
Summary: Biodiesel, a potential alternative to fossil-based fuels, has limitations such as high viscosity, pour point, and cloud point. This study used ReaxFF molecular dynamics to investigate the decarboxylation of methyl palmitate using different catalysts. The presence of alpha-NiMoO4 and beta-NiMoO4 accelerated the reactions and resulted in higher quantities of stable products. Ni3Mo catalyst showed an initial rapid formation of products followed by a decrease. All reactions followed first-order kinetics, and the catalysts reduced the activation energies.
MOLECULAR SIMULATION
(2024)
