Article
Materials Science, Multidisciplinary
Shuozhi Xu
Summary: This review summarizes recent progress in improving the energy functional formulation and numerical techniques of PFDD, as well as its recent applications. Recommendations for future work to extend the PFDD method are presented.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Kolja Zoller, Patric Gruber, Michael Ziemann, Alexander Goertz, Peter Gumbsch, Katrin Schulz
Summary: Microwires have gained increasing interest for miniaturizing structural components. Understanding the deformation behavior of microwires is crucial for assessing their applicability and lifespan in specific components. This study analyzes the microstructure evolution of single crystalline gold microwires under torsion, specifically for high-symmetry crystal orientations (100), (110), and (111), using simulation and experimental results. The classification of slip systems can be predicted through theoretical considerations, and it is found that slip system activity, stress relaxation mechanism, and dislocation density depend on specific slip system groups.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Chemistry, Physical
Zhongkui Zhang, Zhixun Wen, Zhufeng Yue
Summary: The microstructure evolution and failure mechanism of nickel-based single crystal DD9 under different creep conditions exhibit certain symmetrical and asymmetrical characteristics.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Engineering, Industrial
Zhaopeng Hao, Gang Cheng, Yihang Fan
Summary: In the high-speed cutting of GH4169 alloy, the chips generated are mostly serrated, which has significant effects on cutting force, surface integrity, and tool wear. By studying the microstructure of GH4169, the micro-deformation mechanism during cutting is investigated. The influence of dislocation on work hardening and flow stress is analyzed, and a relationship between shear angle and strain gradient is established. A constitutive model is developed to characterize the effects of strain rate, dislocation density, steady-state stress, and cutting temperature on cutting deformation. The model has an average relative error of 4.26%. During cutting of GH4169, the matrix phase undergoes mainly plastic deformation, while the reinforced phase undergoes elastic deformation and acts as the major source of fracture. By studying the interaction between the two phases, the generation of sawtooth chips is revealed, and the mechanism of cutting deformation is explained from a microscopic perspective.
JOURNAL OF MATERIALS PROCESSING TECHNOLOGY
(2023)
Article
Materials Science, Multidisciplinary
Vignesh Vivekanandan, Peng Lin, Grethe Winther, Anter El-Azab
Summary: The continuum dislocation dynamics framework aims to capture the evolution of dislocation density and deformation of crystals under mechanical loading by solving transport equations for dislocations concurrently with crystal mechanics equations, incorporating dislocation reactions to improve predictability. The proposed formulation, which includes virtual dislocations to enforce dislocation line continuity, enables accurate enforcement of divergence free condition in numerical solutions, leading to highly accurate results in comparison with previous approaches.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2021)
Article
Engineering, Multidisciplinary
Shuozhi Xu, Justin Y. Cheng, Zezhou Li, Nathan A. Mara, Irene J. Beyerlein
Summary: The study investigates the interactions between dislocations and second-phase obstacles, including voids and precipitates, using a phase-field dislocation dynamics technique. Simulations suggest that among all types of obstacles, the critical stresses for dislocation bypass are the highest for unshearable amorphous precipitates.
COMPUTER METHODS IN APPLIED MECHANICS AND ENGINEERING
(2022)
Article
Materials Science, Multidisciplinary
A. Ruffini, Y. Le Bouar, A. Finel, A. I. Epishin, B. Fedelich, T. Feldmann, B. Viguier, D. Poquillon
Summary: This paper investigates the contribution of plastic activity to the annihilation of pores in CMSX-4 nickel based superalloys under Hot Isostatic Pressing (HIP). Simulations based on a phase-field model reveal the role of elastic anisotropy and dislocation reactions in determining the dislocation configuration and pore/dislocation interactions.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
Wei Song, Xinguang Wang, Jinguo Li, Jie Meng, Yanhong Yang, Jinlai Liu, Jide Liu, Yizhou Zhou, Xiaofeng Sun
Summary: The study found that increasing the Ta/Al ratio can prolong the creep life of the alloy, mainly due to the extension of the primary and second creep stages and the reduction of the minimum creep rate. The performance of the alloy in the tertiary creep stage is closely related to the Ta/Al ratio and the formation of cracks.
JOURNAL OF MATERIALS SCIENCE & TECHNOLOGY
(2021)
Article
Thermodynamics
Yuewei Ai, Yachao Yan, Guangyu Dong, Shibo Han
Summary: A macro-micro coupling model is developed to investigate the microstructure evolution of Inconel 718 superalloy during circular shaped oscillating laser welding. The macro-scale heat transfer model is used to obtain the temperature distribution in the molten pool, while the micro-scale phase field model explores the microstructure evolution. The proposed model accurately predicts the microstructure and can provide optimal process conditions for improving welded joint quality in practical manufacturing.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
Article
Crystallography
Xiaotong Guo, Yiqiang Ni, Ganqiang Wang, Zeshan Liang, Hemeng Peng, Xiaofeng Yang, Zhiwei Fu
Summary: This study investigated the tensile deformation behavior of directionally solidified superalloy DZ406 at cryogenic temperatures. The results showed that the yield strength and ultimate strength at cryogenic temperatures were close to that at room temperature, and twice that at 1000 degrees Celsius. The alloy exhibited certain plasticity at cryogenic temperatures. The microstructural difference caused by different temperatures mainly manifested in the fracture mode and dislocation configuration.
Article
Metallurgy & Metallurgical Engineering
M. F. Moreira, L. B. Fantin, F. Beneduce Neto, C. R. F. Azevedo
Summary: Inconel 713C test pieces produced by investment casting were studied for their tensile properties and microstructural characteristics, meeting the requirements of AMS 5391D standard. Stress-rupture testing was conducted to compare aged microstructures and discuss their impact on mechanical properties.
INTERNATIONAL JOURNAL OF METALCASTING
(2021)
Article
Materials Science, Multidisciplinary
Xi Luo, Michael Zaiser
Summary: Continuum dislocation dynamics (CDD) describes the evolution of curved and connected dislocation lines using density-like field variables, including the volume density of loops as an additional field. The curvature field evolution equation contains numerically inconvenient higher-order derivatives of the density fields, as dislocation curvature represents a spatial derivative of the discrete dislocation density tensor. We propose a simple approximation to express curvature in terms of density fields and demonstrate its application to a benchmark problem in Mg polycrystal deformation.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Nanoscience & Nanotechnology
Kaimeng Wang, Hongyang Jing, Lianyong Xu, Yongdian Han, Lei Zhao, Kai Song
Summary: The low cycle fatigue behavior of a newly designed Nickel-based superalloy Inconel 750H was studied. The microstructure evolution and behavior of MC carbides at the interface were found to be influenced by the strain amplitude.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Engineering, Mechanical
E. V. Fomin, A. E. Mayer, V. S. Krasnikov
Summary: The study reveals that the strength of clusters in aluminum alloy with copper content ranging from 20-100% depends on the number of copper atoms rather than the direct influence of copper concentration. Introducing copper-containing clusters into aluminum alloy can reduce the inhomogeneity of plastic deformation and aligns with experimental results.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Materials Science, Multidisciplinary
Shuozhi Xu, Justin Y. Cheng, Nathan A. Mara, Irene J. Beyerlein
Summary: Crystalline materials can be strengthened by introducing dissimilar phases as dislocation barriers, but this often decreases their ductility. Heterogeneous nanostructured materials (HNMs) have emerged as a potential solution to the strength-ductility dilemma, due to their unique mechanical properties. However, characterizing dislocation dynamics in HNMs has been challenging using classical continuum models. In this study, a phase-field dislocation dynamics (PFDD) model was developed to analyze multi-phase materials and investigate the interactions between dislocations and obstacles as well as dislocations and interfaces. The results reveal that the interactions between dislocations and heterogeneous obstacles cannot be simply interpolated from individual interactions, and materials with interfaces of nanoscale thickness and compositional gradients exhibit higher dislocation bypass stress. This explains the high strength and toughness observed in thick interface-containing nanolaminates.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
Hengxu Song, Nina Gunkelmann, Giacomo Po, Stefan Sandfeld
Summary: A novel data-mining approach is proposed to extract energy density data from systems of discrete dislocations, resulting in energy density formulations through analysis of the data sets. This method addresses the long-standing issue of energy calculation during coarse graining of dislocation microstructures, making it crucial for continuum dislocation dynamics simulations.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2021)
Article
Engineering, Mechanical
Jianqiao Hu, Hengxu Song, Stefan Sandfeld, Xiaoming Liu, Yueguang Wei
Summary: The research investigates the shear behavior at the nanoscale using molecular dynamics simulations and estimates the friction coefficient of surfaces using a statistical model based on the behavior of contact pairs. The model predicts an unconventional relationship between the friction coefficient and normal contact load, providing insights into understanding macroscopic phenomena of surface friction at the nanoscale level.
Review
Chemistry, Physical
Ronghai Wu, Yunsong Zhao, Qian Yin, Jiapo Wang, Xing Ai, Zhixun Wen
Summary: Ni-based superalloys are key materials for hot-end components of aeroengines, and studies on their atomistic simulation methods mainly focus on the relationship between micro-defects and mechanical properties.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Crystallography
Patrick Trampert, Dmitri Rubinstein, Faysal Boughorbel, Christian Schlinkmann, Maria Luschkova, Philipp Slusallek, Tim Dahmen, Stefan Sandfeld
Summary: The study suggests a method for generating synthetic data based on parametric data modeling to enhance the generalization of trained neural network models. Particularly useful in situations where data collection is challenging, this approach may help in training neural networks effectively. The targeted data generation via adaptively sampling the parameter space of generative models yields better results compared to generating random data points.
Article
Physics, Multidisciplinary
Qian Yin, Ye-Da Lian, Rong-Hai Wu, Li-Qiang Gao, Shu-Qun Chen, Zhi-Xun Wen
Summary: This study demonstrates that the potential function in molecular dynamics significantly influences the simulation results of single crystal Ni-based superalloys, affecting their mechanical behavior. By comparing the microstructure and mechanical behavior under different potential functions, a suitable potential function for mechanical deformation is selected, and the role of strain rate on mechanical deformation is investigated further.
Article
Chemistry, Physical
Ronghai Wu, Qian Yin, Jiapo Wang, Qianzhu Mao, Xu Zhang, Zhixun Wen
Summary: In this study, the influence of Re on the mechanical behavior of single crystal Ni-based superalloys was investigated using experiments, first-principle, and molecular dynamics methods. The distribution of Re, its effects on lattice parameter, stacking fault energy, elastic and plastic deformations at different temperatures were systematically analyzed. The results not only quantitatively revealed significant mechanisms behind the Re effect, but also provided inputs for larger scale simulation methods. The influence of Re on the long-term deformation property of single crystal Ni-based superalloys was reasonably discussed in the viewpoint of thermodynamic and dislocation dynamics based on simulation results.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Multidisciplinary Sciences
Youqian Wu, Chao Zhang, Xiaolan Liu, Zhengfu He, Bing Shan, Qingxin Zeng, Qingwei Zhao, Huaying Zhu, Hongwei Liao, Xufeng Cen, Xiaoyan Xu, Mengmeng Zhang, Tingjun Hou, Zhe Wang, Huanhuan Yan, Shuying Yang, Yaqin Sun, Yanying Chen, Ronghai Wu, Tingxue Xie, Wei Chen, Ayaz Najafov, Songmin Ying, Hongguang Xia
Summary: The study identifies compounds inducing PD-L1 degradation, with EGFR inhibitors promoting PD-L1 degradation through GSK3 alpha-mediated phosphorylation. ARIH1 is identified as the E3 ubiquitin ligase targeting PD-L1 for degradation and plays a critical role in anti-tumor immunity. This research suggests that GSK3 alpha and ARIH1 may be potential drug targets to enhance anti-tumor immunity and immunotherapies.
NATURE COMMUNICATIONS
(2021)
Article
Computer Science, Software Engineering
Prince Henry Serrao, Stefan Sandfeld, Aruna Prakash
Summary: Polycrystal microstructures are crucial in determining the effective properties of materials. The OPTIMIC software package allows for the generation of optimized microstructures with extensive user control. By using Voronoi tessellations and customizable cost functions, the software can reflect key features and statistics seen in real microstructures.
Article
Materials Science, Multidisciplinary
Ronghai Wu, Michael Zaiser
Summary: This paper discusses the thermodynamic consistency of physically based crystal plasticity constitutive equations and proposes constraints to restore thermodynamic consistency.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2022)
Article
Materials Science, Multidisciplinary
S. Roy, A. Prakash, S. Sandfeld
Summary: This study systematically investigates the sintering process of alumina nanoparticles using four different empirical interatomic potentials. The results are analyzed using tailored data analysis approaches, and the disparities in the predicted sintering behavior are critically discussed. Recommendations for MD sintering simulations of alumina are provided based on the performance of the potentials.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Editorial Material
Crystallography
Hartmut Schlenz, Stefan Sandfeld
Article
Engineering, Mechanical
Ronghai Wu, Yufan Zhang
Summary: In this study, a novel model coupling phase-field, dislocation density based plasticity and damage is proposed. The model successfully solves the issues in previous dislocation and phase-field coupled simulations and captures the phenomenon that has rarely been considered before. The simulated results using this model are in good agreement with experimental results.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Materials Science, Multidisciplinary
Chen Zhang, Hengxu Song, Daniela Oliveros, Anna Fraczkiewicz, Marc Legros, Stefan Sandfeld
Summary: This study investigates the interaction between dislocations and energy landscapes in high entropy alloys, finding that the movement of dislocations is influenced by pinning points. A unique data-mining approach is developed for analyzing this interaction.
Article
Materials Science, Multidisciplinary
Dominik Steinberger, Inas Issa, Rachel Strobl, Peter J. Imrich, Daniel Kiener, Stefan Sandfeld
Summary: The lifetime and performance of engineering components are influenced by fracture processes, which start at the atomic scale and interact with defects, ultimately affecting the macroscopic behavior and fracture properties. Identifying the atomistic processes at a crack tip remains a challenge. Researchers have developed a method combining quantitative in-situ observations, three-dimensional reconstruction of dislocation structure, and computational analysis to better understand and control local failure processes.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Metallurgy & Metallurgical Engineering
Niklas Fehlemann, Ana Lia Suarez Aguilera, Stefan Sandfeld, Felix Bexter, Maximilian Neite, David Lenz, Markus Koenemann, Sebastian Muenstermann
Summary: Banding in dual-phase steels is crucial for materials design and local damage properties. This study uses a convolutional neural network to train on SEM images of DP800 steel and transfer the results into statistical quantities for RVE generation. Different band definitions are examined, and cross-validation shows reliable results can be obtained with small datasets due to the transfer learning approach. This outcome is important as it eliminates the need for a large dataset obtained through time-consuming microscopy and manual labeling.
STEEL RESEARCH INTERNATIONAL
(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)
