Article
Engineering, Mechanical
Chuanlong Xu, Xiaobao Tian, Wentao Jiang, Qingyuan Wang, Haidong Fan
Summary: This study investigates the migration mechanisms of symmetric tilt grain boundaries (STGBs) in magnesium using molecular dynamic simulations. The results show that the migration mechanisms of grain boundaries are significantly influenced by their structure, with small angle STGBs migrating through twin nucleation and growth, large angle STGBs migrating through the glide of grain boundary dislocations, and medium angle STGBs transforming into twin boundaries through the emission of lattice dislocations/stacking faults.
INTERNATIONAL JOURNAL OF PLASTICITY
(2022)
Article
Mechanics
Fatemeh Molaei, Amin Hamed Mashhadzadeh, Christos Spitas, Mohammad Reza Saeb
Summary: This study compares the fracture behavior and mechanical properties of diamond and gold in different conditions. Diamond shows brittle fracture mode while gold exhibits plastic deformation. Temperature has less impact on the fracture strength of diamond and more significant impact on gold. The mechanical properties of bicrystalline gold are lower than ideal monocrystalline gold.
ENGINEERING FRACTURE MECHANICS
(2022)
Article
Materials Science, Multidisciplinary
Y. Cui, H. B. Chew
Summary: This study utilizes artificial neural networks for machine learning to predict local atomistic stress distributions along grain boundaries based on limited training data from molecular dynamics simulations. The accuracy of the ML algorithm is found to depend on the type, sequence, and distortion of grain boundary structural units, with accounting for these characteristics in the training dataset enabling accurate predictions of local atomistic stress distributions across various grain boundary structures. This ML-based constitutive modeling opens up possibilities for interpreting the equivalent stress state of atomistic structures beyond molecular dynamics, including structures from high-resolution transmission electron microscopy imaging and Density Functional Theory modeling.
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
Materials Science, Multidisciplinary
D. Smirnova, S. Starikov
Summary: We conducted a classical atomistic study on hydrogen diffusion in a-Fe and y-Fe in the presence of grain boundaries, surfaces, or vacancies. Defects of different complexion, which act as pronounced traps for hydrogen, play a significant role in the diffusion mechanisms related to hydrogen embrittlement. By using a recently developed interatomic potential, we estimated the potential impact of these defects on hydrogen diffusion. Our results showed that the interaction between hydrogen and defects strongly depends on the host Fe structure, with grain boundaries and surfaces accelerating diffusion in fcc Fe but not in bcc Fe, and the binding of hydrogen with a mono-vacancy leading to a reduction in vacancy migration rate for both lattice types. We also discussed the equilibrium hydrogen concentrations at grain boundaries and the role of hydrogen located in grain boundaries in the overall hydrogen flux in a polycrystal.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Sayantan Mondal, Amlan Dutta
Summary: This study presents a strategy based on Bayesian optimization to produce simulated nanocrystalline samples by minimizing the relative error between the computed and targeted grain boundary energy. Analysis of the optimized samples reveals that an increase in the average grain boundary energy primarily results from an increase in the fractions of grain boundary atoms with very low and very high free volumes.
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
Masato Wakeda, Takahito Ohmura
Summary: This study evaluates the resistance for dislocation transmission across tilt/twist low-angle grain boundaries (LAGBs) and found that the twist LAGB is a stronger obstacle compared to the tilt LAGB. The barrier effect of the grain boundary (GB) on the transmission is stronger for the screw component than for the edge component. The dominant factors of the GB-strengthening effect in LAGB are the incident lattice dislocation type, the structure of GB dislocations, and dislocation-dislocation reactions.
COMPUTATIONAL MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Yin Zhang, Kunqing Ding, Sandra Stangebye, Dengke Chen, Josh Kacher, Olivier Pierron, Ting Zhu
Summary: Dislocation nucleation plays a crucial role in the plastic deformation of crystalline materials. However, accurately predicting the mode and rate of dislocation nucleation under typical experimental loading conditions through molecular dynamics simulation is challenging due to timescale limitations. In this study, the researchers used the free-end nudged elastic band method to determine the activation energies and activation volumes of dislocation nucleation in four typical face-centered cubic metals. Their focus was on surface and grain boundary dislocation nucleation processes. The atomistically determined activation volumes of these processes were found to be larger than 10b(3) under typical experimental loading conditions. The results were then compared with experimentally measured activation volumes in ultrafine-grained and nanocrystalline metals, providing mechanistic insight into their rate-controlling deformation mechanisms.
Article
Materials Science, Multidisciplinary
Vaidehi Menon, Sambit Das, Vikram Gavini, Liang Qi
Summary: Understanding solute segregation thermodynamics is crucial for investigating grain boundary properties. The spectral approach and thermodynamic integration methods can be used to predict solute segregation behavior at grain boundaries and compare with experimental observations, thus aiding in alloy design and performance control.
Article
Chemistry, Multidisciplinary
Thomas P. Matson, Christopher A. Schuh
Summary: In this study, a physically motived atomistic method was proposed to measure the full distribution of solute-solute interaction energies at grain boundaries in a polycrystalline environment. This method provides a rapid way to measure key interactions for non-dilute grain boundary segregation for any system with an interatomic potential.
Article
Materials Science, Multidisciplinary
Shuo Wang, Xiang Cai, Zan Wang, Jia Ju, Jian Zhou, Feng Xue
Summary: This study investigates the impact of solute Al on the penetration of Cu atoms into the Fe grain boundary in the Fe-Cu embrittlement system through molecular dynamics simulations. Additionally, first principle density functional theory calculations are performed to determine the binding properties and electronic structure of GBs doped with solute atoms. The mechanisms of inhibiting liquid metal embrittlement cracks in the Fe-Cu system by Al are analyzed at the atomic scale. The results demonstrate that Al diffusion along the GB direction is much higher than that of Cu, and the preferential penetration and segregation of Al atoms act as a barrier layer.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Materials Science, Multidisciplinary
Hong He, Shangyi Ma, Shaoqing Wang
Summary: This study systematically investigated the <110> symmetric tilt grain boundaries (STGBs) in tungsten with different atomic densities and temperatures. It was found that STGBs with high Grin Boundary Energy (GBE) are poor sinks for interstitials, while those with low GBE are strong sinks. High temperature can promote the formation of GB complexions with local hexagonal or cubic structures, reducing the GBEs of certain STGBs. Additionally, a new analysis method based on effective interstice stacking was proposed to assess the interstitial absorption capacity of the STGBs.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Materials Science, Multidisciplinary
Ryo Kobayashi, Koki Nakano, Masanobu Nakayama
Summary: This study proposes a method using non-equilibrium molecular dynamics to investigate the ion flux at grain boundaries and explains the atomistic origin of grain boundary resistance in NASICON-type solid-state electrolytes. It demonstrates that the resistance is caused by deep Li-ion traps and high-energy Li-ion migration paths in specific regions within grains and across grain boundaries. This research provides important insights for the design and performance improvement of high-performance rechargeable batteries.
Article
Chemistry, Physical
Spencer Dahl, Toshihiro Aoki, Amitava Banerjee, Blas Pedro Uberuaga, Ricardo H. R. Castro
Summary: Lithium-ion batteries are crucial for improving energy storage solutions, and understanding the stability of interfaces plays a key role in enhancing battery capacity and cyclability. Chemical modification of interfaces offers the opportunity to create metastable states in cathodes to inhibit degradation. Atomistic simulations are effective in evaluating dopant interfacial segregation trends and can be used as a predictive tool for cathode design. The study investigated the segregation potential and stabilization effect of dopants in LiCoO(2) through computational analysis of surfaces and grain boundaries.
CHEMISTRY OF MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
Frantisek Lukac, Martin Dudr, Radek Musalek, Jakub Klecka, Jakub Cinert, Jan Cizek, Tomas Chraska, Jakub Cizek, Oksana Melikhova, Jan Kuriplach, Jiri Zyka, Jaroslav Malek
JOURNAL OF MATERIALS RESEARCH
(2018)
Article
Physics, Multidisciplinary
Jiri Zyka, Jaroslav Malek, Jaroslav Vesely, Frantisek Lukac, Jakub Cizek, Jan Kuriplach, Oksana Melikhova
Article
Nanoscience & Nanotechnology
Andriy Ostapovets, Anna Serra, Robert C. Pond
SCRIPTA MATERIALIA
(2019)
Article
Materials Science, Multidisciplinary
Napoleon Anento, Anna Serra
COMPUTATIONAL MATERIALS SCIENCE
(2020)
Article
Materials Science, Multidisciplinary
N. Kvashin, P. L. Garcia-Mueller, N. Anento, A. Serra
PHYSICAL REVIEW MATERIALS
(2020)
Review
Materials Science, Multidisciplinary
Andriy Ostapovets, Anna Serra
Article
Materials Science, Multidisciplinary
N. Kvashin, N. Anento, D. Terentyev, A. Bakaev, A. Serra
Summary: This paper analyzes the interaction of 1/2 <111> dislocation pileup with {332} tilt grain boundaries in three bcc metals, observing that the grain boundary can absorb crystal dislocations and form new dislocations and fractures, with the number of absorbed dislocations depending on the orientation of the Burgers vector and the material.
PHYSICAL REVIEW MATERIALS
(2021)
Article
Materials Science, Multidisciplinary
N. Kvashin, A. Ostapovets, N. Anento, A. Serra
Summary: Tilt grain boundaries move conservatively under shear stress by absorbing crystal dislocations and transforming them into grain boundary dislocations (GBD). The behavior of GBDs depends on the orientation of the Burgers vector and shear stress direction, resulting in either compensated climb or nucleation of {1 1 2} twins.
COMPUTATIONAL MATERIALS SCIENCE
(2021)
Editorial Material
Physics, Condensed Matter
Bernardo Barbiellini, Jan Kuriplach, Rolando Saniz
Summary: Efficiency and longevity of energy storage systems based on Li- and Na-ion rechargeable batteries face challenges due to capacity loss and limited cyclability, spanning various length and time scales. Recent advancements in spectroscopy techniques and first-principles simulations have been successful in shedding light on the reduction-oxidation reaction and intercalation processes, providing improvements to diagnostic techniques.
Article
Materials Science, Multidisciplinary
N. Kvashin, N. Anento, D. Terentyev, A. Serra
Summary: The study revealed that {111} tilt grain boundary in iron can change orientation and act as a strong obstacle for gliding dislocations. The interaction between individual crystal dislocations and the grain boundary may lead to the deformation of the boundary or absorption of the dislocations, depending on the orientation of glide planes. Additionally, stress concentration from dislocation pile-ups enhances the reaction process of the grain boundary.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
N. Kvashin, N. Anento, A. Serra
Summary: This paper presents a study on the disconnections in <110> tilt grain boundaries in bcc metals and their role in GB migration. The characteristics and behaviors of these disconnections in different types of GBs are examined.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Materials Science, Multidisciplinary
N. Kvashin, N. Anento, D. Terentyev, A. Serra
Summary: This paper studies the interaction between a pileup of 1/2 <111)> dislocations and the {112} tilt grain boundary (GB), as well as the interaction with twinning. The results show that the interacting dislocation is transformed into a GB or TB dislocation, causing shear-coupled GB migration. Furthermore, the {112} twin creates barriers to the motion of 1/2 <111)> dislocations.
PHYSICAL REVIEW MATERIALS
(2022)
Article
Nanoscience & Nanotechnology
Andriy Ostapovets, Ritu Verma, Anna Serra
Summary: This study analyzes the recently proposed mechanism of {11 <(2) over bar > 2} twin nucleation in Ti by reverse phase transformation, showing the connection between nucleation and growth mechanism of twins with the possibility of phase transformation. The process involves the gliding of step-like defects along the {1122} boundary to mediate twin growth, with the shear of twins completed by the gliding of disconnections that convert the twin boundary structure between alternative variants.
SCRIPTA MATERIALIA
(2022)
Article
Materials Science, Multidisciplinary
N. Kvashin, D. Terentyev, A. Serra, N. Anento
Summary: This paper investigates the influence of irradiation defects on the plastic slip of grain boundaries and finds that these defects act as obstacles to the slip, resulting in the formation of residual defects.
COMPUTATIONAL MATERIALS SCIENCE
(2022)
Article
Materials Science, Multidisciplinary
A. Serra, N. A. Kvashin, N. Anento
LETTERS ON MATERIALS
(2020)
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)
