Article
Materials Science, Multidisciplinary
Abhishek Biswas, Surya R. Kalidindi, Alexander Hartmaier
Summary: This study presents a hybrid method that combines the classical crystallographic yield locus method (CYL) with the crystal plasticity finite element method (CPFEM) to determine the anisotropic yield locus (YL) of a material. The hybrid method is shown to produce reliable results for diverse crystallographic textures, even with pronounced plastic anisotropy. The calibrated CYL method is used to construct a smooth yield function that can potentially be used in standard continuum plasticity methods for finite element analysis.
MODELLING AND SIMULATION IN MATERIALS SCIENCE AND ENGINEERING
(2022)
Article
Engineering, Mechanical
Xu Long, Kainan Chong, Yutai Su, Chao Chang, Liguo Zhao
Summary: A mesoscopic constitutive model coupled with crystal plasticity and damage is established to investigate the plastic deformation and damage-induced degradation of polycrystalline materials under cyclic loading. The proposed model is verified through a single-element model containing one grain. The stress, strain states, and damage evolution of polycrystals under cyclic loading are comprehensively investigated, and the constitutive parameters in the model are calibrated against experimental results. The simulation results show that considering damage can more accurately describe the strength degradation of polycrystals under cyclic loading.
INTERNATIONAL JOURNAL OF FATIGUE
(2023)
Article
Chemistry, Physical
Wenjia Huang, Ninshu Ma, Yunwu Ma, Toshiro Amaishi, Kenji Takada, Takayuki Hama
Summary: A new material model of magnesium alloys, combining Hill'48 yield function and Cazacu'06 yield function, was developed and verified using LS-DYNA. This model accurately predicted the deformation characteristics of magnesium alloy parts and explored the effects of factors such as thickness distribution and contact friction coefficient on deformation behaviors in simulation models.
Article
Materials Science, Multidisciplinary
Kaidi Li, Jinshan Li, Bin Tang, William Yi Wang, Fulong Chen, Mengqi Zhang, Jiangkun Fan, Hong Zhong
Summary: The microscopic deformation behavior of Inconel 625 superalloy was investigated using nanoindentation experiments and crystal plasticity finite element simulations. The study revealed that the surface Schmid factor (SSF) and interior Schmid factor (ISF) play a crucial role in the pile-up behavior and in-plane displacement of the material during deformation.
JOURNAL OF MATERIALS RESEARCH AND TECHNOLOGY-JMR&T
(2021)
Article
Engineering, Mechanical
Sriram Ganesan, Mohammadreza Yaghoobi, Alan Githens, Zhe Chen, Samantha Daly, John E. Allison, Veera Sundararaghavan
Summary: This study investigates the effects of heat treatment on the mechanical response of a WE43 Mg alloy using an integrated framework of SEM-DIC experiment and CPFE simulation, focusing on local displacement and strain. By evaluating the CPFE framework with results from SEM-DIC experiment, the effects of heat treatment were analyzed using CRSS and relative slip activity. The study also addresses the contributions of different strengthening mechanisms on CRSS in WE43 Mg alloy.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Engineering, Mechanical
Jishnu J. Bhattacharyya, Sriramya Nair, Darren C. Pagan, Vahid Tari, Ricardo A. Lebensohn, Anthony D. Rollett, Sean R. Agnew
Summary: The study of the elastoplastic transition of a metastable 13-Ti alloy, Timetal-18, revealed that small crystallographic reorientations during the transition were insufficient to distinguish between candidate slip modes, and that hardening was primarily due to intergranular interactions. Examination of individual responses showed some grains exhibiting "strain softening," highlighting the importance of intragranular heterogeneity in future research.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Materials Science, Multidisciplinary
Dong-Hyun Ahn, Gyeong-Geun Lee, Jongun Moon, Hyoung Seop Kim, Young-Bum Chun
Summary: Annealing Zr-2.5wt%Nb pressure tube material at 700 degrees C for 24 hours resulted in an increase in grain size, decrease in grain aspect ratio, and more anisotropic texture. The compressive strengths decreased after annealing, with uneven changes in yield strength anisotropy influenced by crystal plasticity and texture. The study also found that the grain model had a significant effect on yield strengths, but insignificant influence on determining anisotropic ratio, while texture modification played a definite role in yield anisotropy.
JOURNAL OF NUCLEAR MATERIALS
(2021)
Article
Engineering, Mechanical
Xiaoqing Shang, Haiming Zhang, Leyun Wang, Gaoming Zhu, Zhenshan Cui, M. W. Fu, Xiaoqin Zeng
Summary: The ductility of magnesium alloys is greatly affected by damage formation and accumulation. A comprehensive study was conducted to uncover the underlying damage mechanism of a Mg-0.5%wtCa alloy, revealing that the central hole tension has a greater resistance to damage than uniaxial tension. The results suggest that in addition to the stress state, the strain partition mode also plays a vital role in the fracture behavior of dilute MgCa alloy.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Chemistry, Physical
Bangqi Yin, Xiangyi Xue, Mengqi Zhang, Taiqing Deng, Jinshan Li, Bin Tang
Summary: Load-displacement curves of gamma and B2 phases in TNM alloy were obtained from nanoindentation experiments and CPFE simulations, showing good consistency and small hardness error. The pileup morphology around indents was discussed based on nanoindentation tests and CPFE simulation, and its relationship with slip behavior and dislocation movement was analyzed. The results indicate that Schmid factors and dislocation movement significantly influence the pileup profile, affecting the flow ability of the material.
JOURNAL OF ALLOYS AND COMPOUNDS
(2023)
Article
Engineering, Mechanical
Seongyong Yoon, Frederic Barlat
Summary: A non-iterative stress update method is proposed to accelerate finite element simulations in plasticity. This method directly integrates the stress tensor based on elastoplastic constitutive law without needing a recursive root-finding process. The method ensures the positivity of the effective plastic strain increment and resolves the uncertainty of yield condition fulfillment through a stress projection technique. It significantly reduces computation time by approximately 50% while maintaining high accuracy in a variety of finite element simulation examples.
INTERNATIONAL JOURNAL OF MECHANICAL SCIENCES
(2023)
Article
Metallurgy & Metallurgical Engineering
Fabien Briffod, Takayuki Shiraiwa, Manabu Enoki
Summary: The fatigue behavior of Mg-Y-Zn alloys with different volume fractions of LPSO grains was studied through experiments and simulations. A decrease in fatigue life with increasing LPSO phase volume fraction was observed, attributed to the limited ductility of extruded LPSO grains.
JOURNAL OF MAGNESIUM AND ALLOYS
(2021)
Article
Mathematics, Applied
Joao A. Marques da Silva, Miguel Vieira de Carvalho, Rui P. Cardoso Coelho, Igor A. Rodrigues Lopes, Francisco M. Andrade Pires
Summary: This contribution analyzes the convergence behavior of representative volume elements (RVEs) with an increasing number of crystalline grains. The influence of crystallographic slip and mechanically induced martensitic formation is studied. Instead of analyzing a single micromechanical model, the representativeness of the RVEs is assessed through distinct macroscopic simulations. A computationally efficient Taylor's condition (FE-T) is assumed to make the convergence analysis feasible. The results showed that the macroscopic response converges regardless of whether the martensitic transformation is considered or not.
FINITE ELEMENTS IN ANALYSIS AND DESIGN
(2023)
Article
Engineering, Mechanical
Ch Mohammad Abbas Iftikhar, Y. Larry Li, Christopher P. Kohar, Kaan Inal, Akhtar S. Khan
Summary: This study investigates the mechanical behavior of annealed aluminum alloy AA6061 under proportional and non-proportional loading paths at various levels of pre-strain. Experimental and numerical results show significant differences in mechanical properties under different loading conditions, with non-proportional loading paths leading to shifts in the yield surfaces.
INTERNATIONAL JOURNAL OF PLASTICITY
(2021)
Article
Engineering, Mechanical
Mohammadreza Yaghoobi, Zhe Chen, Aeriel D. Murphy-Leonard, Veera Sundararaghavan, Samantha Daly, John E. Allison
Summary: Deformation twinning and detwinning in extruded Mg-4Al were investigated using in-situ SEMDIC experiments and CPFE simulation. The study found a strong correlation between twin growth/shrinkage and the Schmid Factor. The CPFE model accurately captured the statistical aspects of both twinning and detwinning.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Materials Science, Multidisciplinary
Mikhail Khadyko, Bjorn Hakon Frodal, Odd Sture Hopperstad
Summary: The study proposed a regularized model of porous crystal plasticity, which can describe the plastic behavior of materials under various stresses and be applied in a finite element code. Simulation results demonstrate the model's capability to effectively explain the interaction between different modes of strain localization, as well as the initiation and propagation of ductile fracture.
INTERNATIONAL JOURNAL OF FRACTURE
(2021)
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)