Article
Chemistry, Multidisciplinary
Yu-tao Liu, Ting-hong Gao, Yue Gao, Lian-xin Li, Min Tan, Quan Xie, Qian Chen, Ze-an Tian, Yong-chao Liang, Bei Wang
Summary: The study investigated the rapid solidification process of a Ti3Al alloy and found a new phase transition pattern of FFTs transforming into a LAM structure. The interconversions between different clusters were unstable and required complex intermediate states to reach stability.
Article
Chemistry, Multidisciplinary
Yao Chen, Aiqin Wang, Zishuo Guo, Jingpei Xie
Summary: The micromechanical behavior of an Al/Al2Cu/Cu multilayer during uniaxial tensile deformation was investigated by molecular dynamics. The study found that dislocation nucleated at the Cu/Al2Cu interface and moved along the crystal plane. Interactions between dislocations led to the formation of stacking faults and deformation twins. The microplastic deformation mechanism and mechanical properties of the composite were influenced by temperature and strain rate.
NANOTECHNOLOGY REVIEWS
(2022)
Article
Nanoscience & Nanotechnology
Mehran Bahramyan, Reza Taherzadeh Mousavian, James G. Carton, Dermot Brabazon
Summary: In this study, large-scale molecular dynamics simulation was used to understand the nanostructure of FeCrNi steels in the laser powder bed fusion process. The mechanical properties uniformity was evaluated through uniaxial tensile tests, revealing extensive twinning induced plasticity and non-uniform tensile behavior. Various plastic deformation mechanisms at the nano-scale were discussed in detail, including stacking faults interaction, formation of defective coherent twins, and dynamic recrystallization.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Nanoscience & Nanotechnology
Zhaoyang Hou, Sai Zhou, Yuan Niu, Fenglong Wang, Pengfei Zou, Gang Shi, Lei Gao, Kejun Dong
Summary: The effect of twin spacing on the mechanical behavior and deformation mechanism of nanotwinned Al with high stacking fault energy (SFE) is investigated. It is found that for nanotwinned Al with small grain size, a strengthening-softening transition occurs as the twin spacing decreases, while for nanotwinned Al with large grain size, a continuous strengthening is observed. The different mechanical behaviors and deformation mechanisms are attributed to the ratio of stable SFE to unstable SFE in nanotwinned Al.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2023)
Article
Physics, Applied
J. E. Hammerberg, R. Ravelo, J. Milhans, T. C. Germann
Summary: This study uses large-scale non-equilibrium molecular dynamics simulations to investigate the steady-state frictional force at different velocities during metal sliding. The results reveal various physical mechanisms that influence the frictional force, including grain growth and refinement, evolution of plastic strains and strain rates, material mixing, and melting. These mechanisms can be applied to macroscopic continua.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Engineering, Chemical
Peiwen Liu, Henggao Xiang, Haitao Li, Xianghe Peng
Summary: It has been found that the synergistic effects of amorphization and dislocations in high-entropy alloys (HEAs) can significantly improve the fracture-resistance. Amorphous structures and dislocations appear simultaneously in HEAs, where the amorphous structures are confined by the surrounding dislocations. This interaction helps to relax the local stress concentration, leading to the enhancement of the fracture-resistance. In contrast, in nickel single crystals, only dislocations appear and fracture is more likely to occur when dislocations are emitted. The length of cracks also affects the evolution of microstructures in HEAs.
ADVANCED POWDER TECHNOLOGY
(2022)
Article
Chemistry, Multidisciplinary
Hongsong Han, WenLi Ye, Feng Zhang, Dasheng Zhu, Yufan Shen, Xusheng Xiong
Summary: In this article, the impact of uncertain factors, such as cutting tool material, on the surface strength of manufactured materials in nano-cutting is studied using molecular dynamics simulations. Three different cutting factors, including cutting tool size, cutting angle, and cutting tool shape, are considered. Results show that a larger cutting tool leads to more plastic deformation and higher average tangential forces within the NC Cu-Ag alloy, while the cutting angle affects the dislocation domain and chip volume. This study provides a theoretical basis for the design of nano-cutting workmanship to achieve suitable mechanical properties.
JOURNAL OF NANOPARTICLE RESEARCH
(2023)
Article
Biochemistry & Molecular Biology
Alexandra E. Lagogianni, Fathollah Varnik
Summary: One of the key issues in the application of metallic glasses as structural components is the localization of deformation in shear bands. This study focuses on the process of local temperature rise due to viscous heat generation and discusses its consequences in the context of current research in the field.
INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
(2022)
Article
Materials Science, Multidisciplinary
Yun-Li Li, Wen-Ping Wu, Daniel Sopu, Juergen Eckert
Summary: This paper investigates the fracture and plastic deformation of Cu/Cu64Zr36 crystalline/amorphous composites with different void locations and shapes through molecular dynamics simulations. The results show that changes in void location and shape significantly influence dislocation motion, shear transformation zones (STZs) activation, shear band propagation, and fracture strength of the composites. The findings provide important insights for understanding and improving the plastic and fracture behaviors of composites by altering void location and shape from an atomistic perspective.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Polymer Science
Takashi Yamamoto, Mohammed Althaf Hussain, Shigeru Yao
Summary: This study focuses on the mechanical degradation of recycled polymer materials, investigating the processes of melting and recrystallization of polyethylene and their impact on mechanical properties to discover better recycling strategies.
Article
Materials Science, Multidisciplinary
Yupeng Wu, Yujie Zhang, Langquan Shui, Jinsong Wu, Ze Liu
Summary: In this study, the electron backscatter diffraction (EBSD) technique was used to identify grain boundaries (GBs) in a metal sheet surface, and the metal sheet was deformed via contact with a hard nanomold. The microstructure evolution and the influence of individual GBs on plastic deformation during nanomolding of crystalline Ag at different temperatures and stresses were investigated. The results revealed that diffusion-based mechanisms become dominant at temperatures above a critical value, and the GB-affected zone was measured to be several micrometers. Based on the decoded GB-based deformation mechanism, a prevalent deformation mechanism map can be experimentally constructed with high efficiency.
Article
Materials Science, Multidisciplinary
Jiahui Zhang, Erkka J. Frankberg, Janne Kalikka, Antti Kuronen
Summary: The requirements for room temperature plasticity in oxide glasses have recently been established. Coarse-grained analysis at the polyhedral level provides valuable information to understand the atomistic characterization of plasticity, and the analysis of polyhedral neighbor change events (PNCE) can be used to compare the room temperature plasticity in different oxide glasses. The edge-sharing polyhedra are found to be more active in enabling plasticity and can explain the brittle to ductile transition in a-SiO2 and the high ductility of a-Al2O3.
Article
Nanoscience & Nanotechnology
Ryan B. Sills, Michael E. Foster, Xiaowang Zhou
Summary: The character angle dependence of dislocation-solute interactions in a random Fe0.70Ni0.11Cr0.19 alloy was explored through molecular dynamics simulations, showing that the activation area in this alloy is governed by dislocation line tension rather than the dislocation-solute interaction itself. This finding motivates further research into the line geometry of dislocations in solid solutions.
SCRIPTA MATERIALIA
(2022)
Article
Materials Science, Multidisciplinary
Yi Cui, Yuhki Toku, Yasuhiro Kimura, Yang Ju
Summary: Through large-scale atomistic simulations, it is proven that unclosed shear dislocation loops play a crucial role in cold-welded metallic nanowires, affecting not only their tensile deformation but also the fracture process. The emission of shear loops can induce surface deformation and redistribute mass in the process of plasticity, serving as a general mechanism.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Article
Chemistry, Multidisciplinary
Hongquan Lu, Bin Dong, Junqian Zhang, Chaofeng Lu, Haifei Zhan
Summary: This study investigated the deformation behavior of copper nanowire under coupled tension-torsion loading using atomistic simulations. The results showed that the yielding pattern and dislocation pattern of the nanowire varied with different torsion/tension strain ratios. Additionally, the deformation behavior of the nanowire differed under tension-dominated loading and torsion-dominated loading. These findings have important implications for engineering applications.
Article
Chemistry, Multidisciplinary
Jungmin Jeon, Shan Jiang, Farzin Rahmani, Sasan Nouranian
JOURNAL OF NANOPARTICLE RESEARCH
(2020)
Article
Physics, Multidisciplinary
Qian Li, Jiayong Zhang, Jia Sun, Huayuan Tang, Yonggang Zheng, Hongfei Ye
Summary: This study reveals that the plastic deformation mechanisms of polycrystalline multilayers are influenced by the coupling effects of grain boundary, twin boundary, and hetero interface. The dominant plastic deformation mechanisms change depending on the ratio of material layer thickness to grain size, with significant impact on the strength of the material. Additionally, a competitive relationship between grain size and twin-related strengthening effect is observed, providing important insights for the design of novel materials based on polycrystalline multilayers.
Article
Engineering, Multidisciplinary
Zhenhai Liu, Hongfei Ye, Dong Qian, Hongwu Zhang, Yonggang Zheng
Summary: The TDPD method interpolates the displacement field and velocity field independently, introduces discontinuity jumps, accurately captures stress gradients, and controls numerical oscillations. In simulations of wave and crack propagation problems, TDPD demonstrates higher accuracy and satisfaction compared to traditional methods.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2021)
Article
Mechanics
Zhiqiang Hu, Yu Liu, Hongwu Zhang, Yonggang Zheng, Hongfei Ye
Summary: This paper introduces an implicit material point method called ICCPDI for predicting the consolidation and dynamic responses of saturated porous media with massive deformation. By using implicit equations and CPDI technique, the method overcomes time step limitations and numerical noise issues present in conventional explicit methods, demonstrating accuracy and efficiency in numerical simulations.
INTERNATIONAL JOURNAL OF APPLIED MECHANICS
(2021)
Article
Engineering, Multidisciplinary
Zijian Zhang, Yunxiang Pan, Jianhua Wang, Hongwu Zhang, Zhen Chen, Yonggang Zheng, Hongfei Ye
Summary: This article proposes a Total-Lagrangian Material Point Method (TLMPM) with a mixed formulation for mechanical analysis of incompressible soft materials with mass growth and massive deformation. The method effectively handles growth-induced large deformation behavior while overcoming volumetric locking caused by incompressibility of the materials.
INTERNATIONAL JOURNAL FOR NUMERICAL METHODS IN ENGINEERING
(2021)
Article
Mechanics
Yisong Qiu, Shuaiqi Zhang, Weisheng Zhang, Hongfei Ye, Hongwu Zhang, Yonggang Zheng
Summary: This paper proposes a coupling approach of moving morphable void and component for the topology optimization of hydrogel structures with recoverable large deformation. The method effectively describes the outline and material distribution of hydrogel structures and solves the issue of large deformation behavior. By mapping the design variables to the density field and combining the adjoint sensitivity and gradient-based algorithm, the proposed method effectively solves the optimization problem. The effectiveness of the method is demonstrated through numerical examples and experimental results.
JOURNAL OF APPLIED MECHANICS-TRANSACTIONS OF THE ASME
(2022)
Article
Engineering, Multidisciplinary
Zhiqiang Hu, Hongwu Zhang, Yonggang Zheng, Hongfei Ye
Summary: In this study, a PF-ICPDI method is proposed to simulate the brittle-ductile failure transition in pressure-sensitive geomaterials. By coupling the phase-field fracture model and the plasticity model, and using the implicit material point method and the convected particle domain interpolation technique, the method can accurately simulate the elastoplastic fracture process under finite deformation.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Physics, Applied
Huadian Zhang, Jungmin Jeon, Farzin Rahmani, Sasan Nouranian, Shan Jiang
Summary: Molecular dynamics simulations were used to study the effects of core volume fraction on the uniaxial tensile properties of sintered Ti/Al bimetallic core/shell nanoparticles during selective laser sintering. The results showed that a higher Ti core volume fraction resulted in a stronger chain structure and higher tensile strength. The heating rate had a more pronounced effect on the tensile strength of products with larger core volume fraction, while room-temperature relaxation had little effect on tensile strength except for specific conditions. Higher strain rates improved tensile strength, while lower strain rates enhanced ductility, especially in products with residual single atomic chain.
JOURNAL OF PHYSICS D-APPLIED PHYSICS
(2022)
Article
Chemistry, Physical
Qian Li, Jiayong Zhang, Huayuan Tang, Hongwu Zhang, Hongfei Ye, Yonggang Zheng
Summary: The creep strain rate of nanocrystalline Ni decreases significantly after the segregation of Mo atoms at grain boundaries due to the increase of the activation energy. The influence of external stress and grain size on the creep strain rate of segregated Ni-Mo samples agrees well with the classical Bird-Dorn-Mukherjee model. Segregation has little effect on the creep process dominated by lattice diffusion, but can effectively reduce the strain rate of the creep deformation dominated by grain boundary behaviors and dislocation activities.
Article
Engineering, Multidisciplinary
Zhixin Zeng, Heng Zhang, Xiong Zhang, Yan Liu, Zhen Chen
Summary: An adaptive peridynamics material point method (APDMPM) is proposed for modeling dynamic fracture problems. The method combines peridynamics (PD) and material point method (MPM) to predict the initiation and propagation of cracks and improve the calculation efficiency and accuracy.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
Huadian Zhang, Manoj K. Shukla, Steve Larson, A. M. Rajendran, Shan Jiang
Summary: This paper presents an investigation on the shock wave propagation response of oriented alpha-quartz single crystals using molecular dynamics (MD) simulations. The study reveals the anisotropic behaviors of quartz crystals in terms of kinetic temperature distribution, stress distribution, and Hugoniot shock velocity response.
JOURNAL OF MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Jiayong Zhang, Hongwu Zhang, Qian Li, Lizi Cheng, Hongfei Ye, Yonggang Zheng, Jian Lu
Summary: This study quantitatively investigates the interaction between dislocations and twin boundaries using an atomcontinuum coupling model. The simulation results show that the interaction between dislocations and twin boundaries is much weaker than the interaction between dislocations. By clarifying the intrinsic interaction between dislocations and twin boundaries, this work provides a quantitative description of their interactions, which promotes further development of multiscale simulation methods.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2022)
Article
Materials Science, Composites
Huadian Zhang, Yu-Chen Su, Yiwei Han, Shan Jiang
Summary: This study used molecular dynamics simulations to explore the potential of selective laser sintering (SLS) process with nano-sized metal powders. It was found that using a close-packed stacked-NPs model under a slow heating rate can result in a stable and fully sintered product.
JOURNAL OF COMPOSITES SCIENCE
(2022)
Article
Mathematics, Interdisciplinary Applications
Huadian Zhang, Manoj K. Shukla, A. M. Rajendran, Shan Jiang
Summary: This paper presents an elaborated discussion on numerically handling single and double shock problems via the implementation of a meshless method called the generalized interpolation material point (GIMP) method. The capability of GIMP to accurately simulate such type of shock wave propagation problem is demonstrated and discussed. GIMP is a modified material point method (MPM), developed as an excellent numerical tool for solving dynamic problems involving large deformation, penetration, and fragmentation.
COMPUTATIONAL PARTICLE MECHANICS
(2023)
Article
Chemistry, Physical
Hong-fei Ye, Jian Wang, Yong-gang Zheng, Hong-wu Zhang, Zhen Chen
Summary: Parameterizing an effective water model is challenging due to the need to balance diverse physical properties with a limited number of parameters. Machine learning, specifically using neural networks, provides a promising approach to optimize the model parameters efficiently. In this study, a large number of molecular dynamics simulations were conducted on the TIP4P water model, and a data-driven machine learning procedure was shown to be effective in establishing accurate mappings between model parameters and key physical properties of water, resulting in well-balanced models with small errors compared to experimental values.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
