Article
Nanoscience & Nanotechnology
L. A. Barrales-Mora, Y. Tokuda, D. A. Molodov, S. Tsurekawa
Summary: The experimental and simulation results indicate that the ability of grain boundaries to act as a barrier for the motion of incoming dislocations crucially depends on grain boundary structure.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Chemistry, Physical
Hao Zhang, Xinyi Wang, Hai-Bin Yu, Jack F. Douglas
Summary: The study investigates the fast beta- and Johari-Goldstein relaxation processes, along with the elastic scattering response of glass-forming liquids and the boson peak. These processes are found to be universal, even in glass-forming liquids with a fragile-strong transition. Heating leads to the growth of stringlets, resulting in an increase in relaxation process intensity and excitation softening.
JOURNAL OF CHEMICAL PHYSICS
(2021)
Article
Materials Science, Multidisciplinary
Sunday Temitope Oyinboa, Suraj Singhanekab, Ryosuke Matsumoto
Summary: This study used molecular dynamics to investigate the slip transfer behaviors of edge and screw dislocations in magnesium at basal/prismatic grain boundaries. The results show that the initial basal dislocation migrates towards the grain boundary, interacts with the boundary, and changes into a prismatic dislocation. The critical resolved shear stress for the transmutation of basal screw dislocations is higher than edge dislocations.
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
Nanoscience & Nanotechnology
Qian Liu, Leiming Fang, Zhengwei Xiong, Jia Yang, Ye Tan, Yi Liu, Youjun Zhang, Qing Tan, Chenchun Hao, Linhong Cao, Jun Li, Zhipeng Gao
Summary: The structure evolution of steels under different strain rates shows a strong rate effect, with dislocations forming low angle grain boundaries at high strain rates and low angle grain boundaries more likely to transform into high angle grain boundaries at low strain rates. The transformation from low angle grain boundaries to high angle grain boundaries is accompanied by grain rotation, and the texture of the steel changes accordingly. These results highlight the importance of the rate effect in guiding materials design and applications.
MATERIALS SCIENCE AND ENGINEERING A-STRUCTURAL MATERIALS PROPERTIES MICROSTRUCTURE AND PROCESSING
(2021)
Article
Materials Science, Multidisciplinary
Genchun He, Chao Xu, Chunmei Liu, Huaping Liu
Summary: This study systematically investigated the effect of symmetrical (001) tilt grain boundaries on the hardness of diamond and revealed that the misorientation angle plays a crucial role, with smaller angles leading to hardness enhancement. For misorientation angles smaller than 36.87°, plastic deformations are mainly caused by dislocation propagation, while for larger angles, it is mainly through atomic disordering mode.
MATERIALS & DESIGN
(2021)
Article
Chemistry, Multidisciplinary
Eric R. R. Hoglund, De-Liang Bao, Andrew O'Hara, Thomas W. W. Pfeifer, Md Shafkat Bin Hoque, Sara Makarem, James M. M. Howe, Sokrates T. T. Pantelides, Patrick E. E. Hopkins, Jordan A. A. Hachtel
Summary: Grain boundaries are a common microstructural feature that greatly influence the functionality of various materials. Extensive experimental and theoretical studies have been conducted to understand the correlation between atomic-scale grain boundary structures and macroscopic properties. In this study, a SrTiO3 grain boundary was examined using advanced microscopy and spectroscopy techniques, along with density functional theory. The results provide insights into the impact of individual boundaries on macroscopic properties through the analysis of localized grain boundary vibrations.
ADVANCED MATERIALS
(2023)
Article
Materials Science, Ceramics
Pradeep Gupta, Bhaskar Majumdar, Ganesh Katakareddi, Natraj Yedla
Summary: This study investigated the sintering and nanoindentation behavior of Cu50Zr50 metallic glass (MG) flakes reinforced Al composites through experimental and molecular dynamics (MD) studies. The mechanical response of the individual components was detailed, with the simulation results showing good agreement with the experiments.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Xiaojiang Long, Weihao Wang, Wanli Zhang, Guangzhao Wang, Wenxi Zhao
Summary: In this study, shock-induced sliding behavior of (0 0 1) twist grain boundaries in Cu bicrystal was investigated using molecular dynamics simulations. The sliding of grain boundaries is found to be produced by transverse particle motion in the constituent grains and is resisted by the viscosity of the grain boundaries. The magnitude of sliding is determined by the angle between the [1 0 0] direction in the grain and the shock direction.
RESULTS IN PHYSICS
(2022)
Article
Materials Science, Multidisciplinary
Ian Chesser, Elizabeth Holm, Brandon Runnels
Summary: This study reinterprets the problem of atomic displacement minimization during grain boundary migration as an optimal transport problem, applying the principle of stationary action to determine the Wasserstein metric for GB migration. The predicted optimal displacement patterns based on a forward model are compared to molecular dynamics data to test the minimum distance hypothesis. The results discuss the limitations of the hypothesis and the interesting consequences of the OT formulation in analyzing MD data for various types of grain boundaries.
Article
Metallurgy & Metallurgical Engineering
Yong-Jie Hu, Vaidehi Menon, Liang Qi
Summary: This study investigated the formation of stacking faults in magnesium alloys without the need for vacancy diffusion through deformation defect reactions. Additionally, it found that yttrium clusters at grain boundaries can decrease the critical stress for the formation of stacking faults, offering a possible explanation for the promotion of dislocation activities by yttrium in experimental observations.
JOURNAL OF MAGNESIUM AND ALLOYS
(2022)
Article
Chemistry, Physical
Chongze Hu, Douglas L. Medlin, Remi Dingreville
Summary: Twin boundaries play a crucial role in nanocrystalline metals, and an unusual segregation phenomenon at gold-doped platinum twin boundaries is mediated by the presence of disconnections, leading to an unexpected structural transition at the atomic scale induced by faulted disconnections.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Materials Science, Multidisciplinary
Carolina Baruffi, Christian Brandl
Summary: High radiation damage resistance is increasingly important for functional materials in harsh environments. Diamond cubic carbon, with its high radiation damage resistance, is a unique material that can be used in radiation environments. The interaction between point defects and interfaces, such as grain boundaries, increases resistance to radiation damage. Grain boundaries act as sinks for point defects and can be used to control the segregation of point defects, thereby preventing material degradation.
Article
Materials Science, Multidisciplinary
Jingxiao Ren, Hongxian Xie, Fuxing Yin, Guanghong Lu
Summary: In this study, the impact of grain boundaries on the growth of helium bubbles was investigated. It was found that low-angle symmetrical tilt grain boundaries can form helium nanochannels and release helium outside of the tungsten matrix, which may be a potential strategy to address bubble nucleation and swelling.
JOURNAL OF NUCLEAR MATERIALS
(2023)
Article
Nanoscience & Nanotechnology
Joseph Messina, Renjie Luo, Ke Xu, Guanghong Lu, Huiqiu Deng, Mark A. Tschopp, Fei Gao
Summary: Magnesium alloys have advantages in applications due to their high strength-to-weight ratio, but properties like corrosion resistance, formability, and creep are still concerns, especially in magnesium-aluminum alloys. This study quantifies aluminum segregation energetics at grain boundaries using atomistic simulations, showing that the segregation of aluminum is influenced by grain boundary structure and the local atomic environment, which has broad implications for grain boundary science and engineering.
SCRIPTA MATERIALIA
(2021)
Article
Materials Science, Multidisciplinary
Scott E. Muller, Arun K. Nair
Article
Chemistry, Multidisciplinary
Allison M. Beese, Sourangsu Sarkar, Arun Nair, Mohammad Naraghi, Zhi An, Alexander Moravsky, Raouf O. Loutfy, Markus J. Buehler, SonBinh T. Nguyen, Horacio D. Espinosa
Article
Biochemistry & Molecular Biology
Arun K. Nair, Alfonso Gautieri, Markus J. Buehler
Article
Physics, Multidisciplinary
A. K. Nair, S. W. Cranford, M. J. Buehler
Correction
Physics, Multidisciplinary
A. K. Nair, S. W. Cranford, M. J. Buehler
Article
Mechanics
Arun K. Nair, Zhao Qin, Markus J. Buehler
INTERNATIONAL JOURNAL OF SOLIDS AND STRUCTURES
(2012)
Article
Physics, Condensed Matter
Shu-Wei Chang, Arun K. Nair, Markus J. Buehler
JOURNAL OF PHYSICS-CONDENSED MATTER
(2012)
Article
Engineering, Biomedical
Flavia Libonati, Arun K. Nair, Laura Vergani, Markus J. Buehler
JOURNAL OF THE MECHANICAL BEHAVIOR OF BIOMEDICAL MATERIALS
(2013)
Article
Materials Science, Multidisciplinary
A. K. Nair, D. H. Warner, R. G. Hennig
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2011)
Article
Chemistry, Multidisciplinary
Zhao Qin, Alfonso Gautieri, Arun K. Nair, Hadass Inbar, Markus J. Buehler
Article
Mechanics
Flavia Libonati, Arun K. Nair, Laura Vergani, Markus J. Buehler
MECHANICS RESEARCH COMMUNICATIONS
(2014)
Article
Materials Science, Multidisciplinary
Shu-Wei Chang, Arun K. Nair, Markus J. Buehler
PHILOSOPHICAL MAGAZINE LETTERS
(2013)
Article
Materials Science, Multidisciplinary
R. J. Zamora, A. K. Nair, R. G. Hennig, D. H. Warner
Article
Acoustics
Arun K. Nair, Ronald D. Kriz, William H. Prosser
Article
Multidisciplinary Sciences
Arun K. Nair, Alfonso Gautieri, Shu-Wei Chang, Markus J. Buehler
NATURE COMMUNICATIONS
(2013)