Article
Materials Science, Multidisciplinary
John W. Sanders, Niloofar Jamshidi, Negar Jamshidi, Mohsen Dadfarnia, Sankara Subramanian, Huseyin Sehitoglu, James Stubbins, Petros Sofronis
Summary: Next-generation reactors play a crucial role in power production, but face the issue of failure due to creep cavitation. Previous models neglected the effects of surface diffusion and primary creep, highlighting the potential for more prevalent void growth at high temperatures than previously assumed.
INTERNATIONAL JOURNAL OF FRACTURE
(2022)
Article
Materials Science, Multidisciplinary
J. -D. Hu, F. -Z. Xuan, C. -J. Liu, B. Chen
Summary: The CH model accounts for creep deformation and assesses the combined effect of grain boundary sliding and crystal deformation on cavity nucleation in Type 316 stainless steel. It identifies load waveform characteristics that can maximize cavity nucleation, such as long pre-compressive hold time and short load reversal time. The model also highlights the importance of time-related parameters and unbalanced stress hold in favor of tension for enhancing nucleation rate.
MECHANICS OF MATERIALS
(2021)
Review
Materials Science, Multidisciplinary
Walaa Abd-Elaziem, Jingke Liu, Nasr Ghoniem, Xiaochun Li
Summary: High-temperature resistant materials are increasingly important in various industries, such as aerospace and automotive, for improving fuel efficiency and reducing CO2 emissions. Metal matrix nanocomposites (MMNCs) formed by adding nanoparticles to metals show promise in enhancing the structural and industrial applications of metals at high temperatures. This review provides a comprehensive understanding of how nanoparticles affect the creep behavior of metals and alloys, including the activation of different creep mechanisms and the contributions of threshold stress and load transfer. It also focuses on the specific influences of nanoparticles on the creep behavior of metals like aluminum, magnesium, titanium, zinc, and solder alloys, and concludes with future prospects in this field.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2023)
Article
Nanoscience & Nanotechnology
L. Huang, M. Sauzay, Y. Cui, P. Bonnaille
Summary: Transitions in creep fracture mechanisms are observed in metals and alloys depending on stress, temperature, and material. Combining experimental observations with models allows accurate prediction of creep lifetimes, with higher Ti + Al content in Alloy 800 batches resulting in stronger creep resistance.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Chemistry, Multidisciplinary
R. K. Koju, Y. Mishin
Summary: The research reveals that grain boundaries significantly affect solute diffusion, with the formation of grain boundary clusters enhancing solute drag. A 1.5% Ag alloy reduces grain boundary free energy while decreasing grain boundary mobility coefficients.
Article
Nanoscience & Nanotechnology
Hidetoshi Somekawa, Jangho Yi, Hiromi Takahashi, Takanobu Hiroto, Koichi Tsuchiya
Summary: Experimental studies have revealed that many cavities are formed at grain boundaries and grain boundary triple junctions of fine-grained magnesium specimens during plastic deformation at room temperature, and the size and density of these cavities increase with the progression of deformation. The majority of cavities are controlled by plasticity, and their growth rate is similar to those observed in superplastic magnesium alloys tested at elevated temperatures.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2022)
Article
Physics, Applied
Kyuichi Yasui, Koichi Hamamoto
Summary: The study suggests that ultrasonic irradiation can promote sintering of silver nanoparticles by reducing pore size and increasing saturated density. Experimental results show that ultrasound irradiation can increase the densification rate, but does not increase the dislocation density under certain conditions.
JOURNAL OF APPLIED PHYSICS
(2021)
Article
Engineering, Mechanical
Kai-Shang Li, Run-Zi Wang, Xian-Cheng Zhang, Shan -Tung Tu
Summary: A dual-scale numerical procedure was developed to investigate the creep-fatigue damage mechanisms and crack initiation life of notched structures made of Inconel 718 superalloy at 650 degrees C. The macro-scale simulation accounted for creep-fatigue deformation behavior, while the micro-scale simulation focused on local damage evolutions using crystal plasticity and grain boundary cavity models. Experimental tests were conducted to validate the numerical procedure, and the crack initiation behavior under different loading conditions was explained. The simulated life predicted by the developed approach showed good agreement with experimental data within an error band of +/- 2.
INTERNATIONAL JOURNAL OF PLASTICITY
(2023)
Article
Geochemistry & Geophysics
Chao Qi, David L. Goldsby
Summary: The study investigates the dislocation creep of ice through deformation experiments, finding that the characteristic exponent n of ice dislocation creep is influenced by grain size and strain rate, and providing two flow laws for modeling different types of ice.
JOURNAL OF GEOPHYSICAL RESEARCH-SOLID EARTH
(2021)
Article
Physics, Applied
Qinglin Wang, Haiwa Zhang, Susu Duan, Peifang Li, Tianji Ou, Dandan Sang, Guozhao Zhang, Hui Jiao, Xin Zhang, Ying Shi, Yinwei Li, Cailong Liu
Summary: This study investigated the evolution of carrier transport properties of SrH2 under pressure-induced structural phase transition, revealing a significant decrease in resistance by about four orders of magnitude after the phase transition. The research provides valuable insights into the structure-conduction relationship and the role of grain boundaries in the transport process.
APPLIED PHYSICS LETTERS
(2022)
Article
Materials Science, Multidisciplinary
B. Bian, S. Taheriniya, G. Mohan Muralikrishna, A. Godha, S. K. Makineni, S. Sankaran, B. B. Straumal, Y. Du, G. Wilde, S. V. Divinski
Summary: Kinetic and structural changes induced by Bi alloying in dilute Ni-Bi alloys were investigated, focusing on grain boundary phase transitions. The grain boundary diffusion of Ni in the Ni-Bi alloys was measured across single and two-phase regions of the bulk phase diagram. The results showed that the Ni grain boundary diffusion rates were dependent on the Bi concentration and were influenced by Bi segregation and multi-layer Bi segregation along the grain boundaries. The presence of a liquid layer of Bi at the grain boundaries resulted in the highest Ni diffusivity. Additionally, structural transitions between different grain boundary phases were found to have a significant impact on the grain boundary diffusion rates.
Article
Chemistry, Multidisciplinary
Hsiang-Hou Tseng, Hung-Che Liu, Min-Hsun Yu, Jia-Juen Ong, Dinh-Phuc Tran, Chih Chen
Summary: Copper joints have replaced solder interconnects in integrated circuits due to their great electrical properties and lower-temperature processing. To isolate Cu from oxidizing during bonding processes, a (111)-oriented nanotwinned Ag (NT-Ag) thin layer was electroless-deposited on a (111)-oriented NT-Cu film. The microstructures of the Ag films were then analyzed, showing that columnar NT-Ag grains epitaxially grew along the columnar NT-Cu grains. Additionally, the bonding strength of the Cu-Ag joints was found to be higher than that of the Ag-Ag joints, possibly due to the greater diffusion rate of Ag atoms in Cu than the self-diffusion of Ag.
CRYSTAL GROWTH & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
Kazuki Shibanuma, Taiga Fukada, Hideo Yasumoto, Kenji Tokuda, Byung-Nam Kim, Kamran Nikbin
Summary: In order to evaluate creep in materials under actual-use conditions, it is necessary to consider the polycrystalline morphology. A model has been proposed in this study to quantitatively predict the influence of 3D poly-crystalline morphology on Coble creep deformation. The model was validated and found to accurately reproduce the influences of grain size, applied stress, and temperature. Additionally, it provided quantitative predictions of materials performance under any loading or temperature condition.
MATERIALS & DESIGN
(2023)
Article
Materials Science, Multidisciplinary
S. Starikov, A. Abbass, R. Drautz, M. Mrovec
Summary: This study investigates temperature-induced disordering transitions of grain boundaries in body-centered cubic metals using classical atomistic simulations. The study reveals that gradual heating leads to continuous disordering of the grain boundary structure, accompanied by two complexion transitions, analogous to transitions described by the Berezinskii-Kosterlitz-Thouless-Halperin-Nelson-Young theory.
Article
Materials Science, Multidisciplinary
I. Chesser, R. K. Koju, A. Vellore, Y. Mishin
Summary: Atomistic computer simulations are used to investigate the atomic structure, thermal stability, and diffusion processes at the Al-Si interphase boundaries in composite materials. It is found that some stable orientation relationships observed in epitaxy experiments also exist at these interfaces. An interface-induced recrystallization mechanism can transform non-equilibrium interfaces into more stable states. Diffusion of Al and Si atoms in stable Al-Si interfaces is slower compared to diffusion in Al grain boundaries but can be accelerated in the presence of interface disconnections. A qualitative explanation for the sluggish interphase boundary diffusion is proposed, involving correlated atomic rearrangements in the form of strings and rings of collectively moving atoms.
Article
Engineering, Electrical & Electronic
C. Scheuerlein, B. Fedelich, P. Alknes, G. Arnau, R. Bjoerstad, B. Bordini
IEEE TRANSACTIONS ON APPLIED SUPERCONDUCTIVITY
(2015)
Editorial Material
Engineering, Mechanical
Hellmuth Klingelhoeffer, Ernst Affeldt, Martin Bache, Marion Bartsch, Tilmann Beck, H. J. Christ, Bernard Fedelich, Peter Haehner, Stuart R. Holdsworth, Karl-Heinz Lang, Mike McGaw, Juergen Olbricht, Luc Remy, Birgit Skrotzki, Svjetlana Stekovich
INTERNATIONAL JOURNAL OF FATIGUE
(2017)
Article
Engineering, Mechanical
Bernard Fedelich, Hans-Joachim Kuehn, Birgit Rehmer, Birgit Skrotzki
INTERNATIONAL JOURNAL OF FATIGUE
(2017)
Article
Materials Science, Multidisciplinary
Alexander Epishin, Bernard Fedelich, Gert Nolze, Sina Schriever, Titus Feldmann, Muhammad Farzik Ijaz, Bernard Viguier, Dominique Poquillon, Yann Le Bouar, Antoine Ruffini, Alphonse Finel
METALLURGICAL AND MATERIALS TRANSACTIONS A-PHYSICAL METALLURGY AND MATERIALS SCIENCE
(2018)
Article
Materials Science, Multidisciplinary
Maria Juergens, Juergen Olbricht, Bernard Fedelich, Birgit Skrotzki
Review
Materials Science, Multidisciplinary
Vitaliy Kindrachuk, Bernard Fedelich, Birgit Rehmer, Frauke Peter
Article
Nanoscience & Nanotechnology
Maria Juergens, Nadja Sonntag, Jurgen Olbricht, Bernard Fedelich, Birgit Skrotzki
Summary: An extended TMF test program on grade P92 steel in the temperature range of 620 degrees C-300 degrees C was conducted, revealing continuous cyclic softening at all strain amplitudes. Fractographic analyses indicated creep-dominated damage for in-phase (IP) tests and fatigue-dominated damage for out-of-phase (OP) tests. The study found that subcritical growth of cracks governs failure in the investigated range of strain amplitudes.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Crystallography
Alexander Epishin, Bernard Fedelich, Monika Finn, Georgia Kunecke, Birgit Rehmer, Gert Nolze, Claudia Leistner, Nikolay Petrushin, Igor Svetlov
Summary: The elastic properties of single-crystal nickel-base superalloy CMSX-4 used in gas turbine blades were investigated using the sonic resonance method. The high temperature elastic constants obtained are crucial for modeling mechanical behavior during manufacturing and service, with high reliability achieved through precise measurements and various crystallographic orientations. Prediction of elastic constants for gamma- and gamma '-phases was supported by the temperature dependence of the gamma '-fraction, providing valuable data for scientific and engineering calculations.
Article
Materials Science, Multidisciplinary
Alexander Epishin, Bettina Camin, Lennart Hansen, Marek Heuser, Inmaculada Lopez-Galilea, Benjamin Ruttert, Werner Theisen, Bernard Fedelich
Summary: In this study, hot isostatic pressing of nickel-base superalloy CMSX-4 was conducted, with porosity annihilation investigated using metallography and X-ray tomography. The experimental results were compared with a vacancy model and further refined to predict pore annihilation kinetics, aiding in the selection of optimal technological parameters.
ADVANCED ENGINEERING MATERIALS
(2021)
Article
Nanoscience & Nanotechnology
A. Epishin, B. Fedelich, B. Viguier, S. Schriever, I. L. Svetlov, N. Petrushin, R. Saillard, A. Proietti, D. Poquillon, A. Chyrkin
Summary: A gamma-analogue of the superalloy CMSX-4, without the strengthening gamma '-phase, showed high creep anisotropy and activation energy, indicating that dislocation motion may be controlled by the diffusion of Re atoms. The absence of gamma '-reprecipitation after high-temperature creep tests facilitates microstructural investigations.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Titus Feldmann, Bernard Fedelich, Alexander Epishin
Summary: A 2D modeling of hot isostatic pressing (HIP) based on continuously distributed dislocations is developed, considering the deformation mechanisms of dislocation glide, climb, and vacancy diffusion. It is shown that pore shrinking is mainly controlled by vacancy diffusion.
ADVANCED ENGINEERING MATERIALS
(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
Mechanics
Jiangchao Zhu, Mauro Madia, Michael Schurig, Bernard Fedelich, Hartmut Schlums, Uwe Zerbst
Summary: Aero-engine turbine disks are critical components that experience high thermal and mechanical stresses. Current part qualification and certification procedures involve spin-tests on production-similar disks. These tests provide reliable information on critical conditions but are costly for engine manufacturers. This study presents two alternative burst speed assessment methods based on the Failure Assessment Diagram (FAD) and a global stability criterion. The methods are compared for the failure modes hoop-burst and rim-peeling using semi-circular surface cracks modeled on the turbine disk's critical regions, demonstrating good agreement in predicting critical rotational speeds.
ENGINEERING FRACTURE MECHANICS
(2023)
Article
Mechanics
St. Gesell, R. Ganesh, M. Kuna, B. Fedelich, B. Kiefer
Summary: Crack propagation under low cycle fatigue and thermomechanical fatigue is characterized by high plastic and creep strains that require different approaches for quantifying crack growth. The cyclic crack tip opening displacement (ACTOD) is investigated as a promising loading parameter. A viscoplastic temperature dependent material model is used along with special crack tip elements for accurate calculation. An efficient FE-technique is developed for simulating fatigue crack growth by successive remeshing and recommendations are made for important numerical control parameters.
ENGINEERING FRACTURE MECHANICS
(2023)
Proceedings Paper
Engineering, Mechanical
B. Fedelich, H. -J. Kuehn, B. Rehmer, B. Skrotzki
21ST EUROPEAN CONFERENCE ON FRACTURE, (ECF21)
(2016)
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)
