Article
Chemistry, Physical
Xiao Jiang, Zean Tian, Kenli Li, Wangyu Hu
Summary: This paper addresses the challenge of modeling the dynamics of glassy systems and introduces a novel dynamic parameter called smoothness based on graph signal processing theory. The proposed Geometry-enhanced Graph Neural Network (Geo-GNN) is able to learn the smoothness of dynamics and outperforms existing baselines in predicting glassy dynamics.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Physical
Mengkai Feng, Zhonghuai Hou
Summary: We propose a theory to investigate the inertial effect on the glassy dynamics of underdamped active Brownian particle systems. By assuming a nonequilibrium steady-state, an effective Fokker-Planck equation for the probability distribution function (PDF) is obtained. Using this equation, the evolution equation of the intermediate scattering function is derived through the Zwanzig-Mori projection operator method and the mode-coupling theory (MCT). Theoretical analysis reveals that the inertia of the particle affects the memory function and the corresponding glass transition by influencing the structure factor and velocity correlation function. This theory provides theoretical support and guidance for subsequent simulation work.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Darkhan Yerezhep, Aigerim Akylbayeva, Oleg Golikov, Dmitriy Yurievich Sokolov, Ainura Shinbayeva, Abdurakhman U. Aldiyarov
Summary: This study investigates the structural phase transitions in thin films of R134A using Fourier-transform infrared spectroscopy. Multiple structural phase states, including glassy forms, were observed. The shifts in absorption band peaks at frequencies of 842 cm(-1), 965 cm(-1), and 958 cm(-1), as well as at frequencies of 1055 cm(-1), 1170 cm(-1), and 1280 cm(-1), between temperatures of 80 K and 84 K indicate structural phase transformations in the samples.
Article
Materials Science, Ceramics
John C. Mauro, Charles R. Kurkjian, Prabhat K. Gupta, Walter Kob
Summary: Various impurities in silica glass samples have a significant impact on the glass transition temperature, which can vary by nearly 300 K depending on the type of dopant. A common crossover point is found for all viscosity curves around 2200-2500 K, indicating a change in the transport mechanism from intrinsic defects at high temperatures to dopant-induced defects at low temperatures.
JOURNAL OF THE AMERICAN CERAMIC SOCIETY
(2022)
Article
Physics, Multidisciplinary
Sangwoo Kim, Sascha Hilgenfeldt
Summary: This article investigates the metastable states in two-dimensional particle packings and classifies their energies using simple scalar measures of local steric packing. The study finds that these metastable states are insensitive to the particle interaction potential and can be used to efficiently guide a modified swap algorithm that quickly anneals packings towards low-energy metastable states. The approach also identifies ultrastable packings.
PHYSICAL REVIEW LETTERS
(2022)
Article
Multidisciplinary Sciences
Walter Schirmacher, Taras Bryk, Giancarlo Ruocco
Summary: This study investigates the instantaneous normal mode spectrum of a simulated soft-sphere liquid at different equilibrium temperatures. The findings reveal a sharp maximum near (but not at) lambda = 0 in the spectrum of eigenvalues rho(lambda), which decreases monotonically with |lambda| on both stable and unstable sides. The temperature strongly affects the spectral shape, with asymmetry at low temperatures and symmetry at high temperatures. A mean-field theory for rho(lambda) based on a heterogeneous elasticity model is proposed and shows good agreement with simulation data.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
(2022)
Article
Multidisciplinary Sciences
Hua Tong, Hajime Tanaka
Summary: Understanding the structural ordering upon slow cooling in the absence of crystallization or phase separation is crucial for understanding glass transition. We found that the exotic compositional order has a direct impact on the structural relaxation dynamics, even without any thermodynamic signature. This raises fundamental questions about the role of unconventional structural ordering in glass transition.
NATURE COMMUNICATIONS
(2023)
Article
Chemistry, Physical
G. Vazquez, S. Chakravarty, R. Gurrola, R. Arroyave
Summary: High Entropy Alloys (HEAs) are important in metals research and a thorough estimation of the phases in HEA is crucial for alloy design. Machine Learning offers a cost-effective method for predicting new HEAs. A deep neural network model is developed using a dataset generated by high-throughput computational thermodynamic calculations. The model successfully identifies the recurrent phases and can be used for real-time materials discovery/design tasks.
NPJ COMPUTATIONAL MATERIALS
(2023)
Review
Chemistry, Multidisciplinary
Indrajit Tah, Anoop Mutneja, Smarajit Karmakar
Summary: Glasses are prevalent in nature and play a significant role in our daily lives. The dynamics of glass-forming systems, ranging from microscopic to macroscopic scales, exhibit slow and heterogeneous behaviors. Recent research has shown that there are growing dynamic and static correlation lengths associated with the observed dynamical heterogeneity and rapid rise in viscosity, highlighting the complexity of glassy dynamics.
Article
Chemistry, Physical
J. C. Yungbluth, G. A. Medvedev, B. M. Savoie, J. M. Caruthers
Summary: This study uses molecular dynamics simulations to find a simple functional relationship between a structural property and the temperature dependent translational diffusion coefficient. The relationship is described by the mean squared-force per molecule, F-2, and holds for various systems and different temperature ranges. This discovery sheds light on the physical mechanisms governing molecular mobility in liquids.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Chemistry, Multidisciplinary
Mengtan Liu, Adam H. Slavney, Songsheng Tao, Ryan D. McGillicuddy, Cassia C. Lee, Malia B. Wenny, Simon J. L. Billinge, Jarad A. Mason
Summary: Metal-organic materials with high tunability and predictable structures are powerful for studying glass formation and crystallization processes. In this study, a novel series of metal-ethylenebis(acetamide) networks that exhibit reversible glass and crystallization transitions below 200 degrees C are reported. The properties of these materials, including glass-transition temperatures, crystallization kinetics, and glass stability, can be easily tuned through synthetic modification or liquid-phase blending. Pair distribution function (PDF) analysis reveals structural correlations in both single and binary metal-bis-(acetamide) glasses and emphasizes the role of metal-metal correlations in glass-crystal transitions. Notably, a binary network of Co-ethylenebis(acetamide) shows a large reflectivity contrast ratio resulting from changes in Co center's local coordination environment. These findings provide insights into glass-crystal transitions in metal-organic materials and have potential implications for optical switching, rewritable data storage, and functional glass ceramics.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2022)
Article
Chemistry, Multidisciplinary
Shuanggen Wu, Changyong Cai, Xunqiu Wang, Qiao Zhang, Zhijian Tan, Fenfang Li, Shengyi Dong
Summary: Understanding the nature of glass is a significant challenge in the fields of chemistry, physics, and materials science. This study fabricated transparent supramolecular glasses and revealed the role of hydrogen bonding in glass formation. Various relaxations were observed at different temperatures, offering insights into the nature of glass materials.
MATERIALS HORIZONS
(2023)
Article
Chemistry, Multidisciplinary
Shuanggen Wu, Changyong Cai, Xunqiu Wang, Qiao Zhang, Zhijian Tan, Fenfang Li, Shengyi Dong
Summary: Understanding the nature of glass is a significant challenge in the fields of chemistry, physics, and materials science. This study focused on the fabrication of bulk supramolecular glasses to investigate the properties of glass. Hydrogen bonding played a crucial role in the formation of these glasses, with its directional and saturated character enabling the creation of short-range ordered structures that connected into long-range disordered networks.
MATERIALS HORIZONS
(2023)
Article
Multidisciplinary Sciences
Sunny Gupta, Xiaochen Yang, Gerbrand Ceder
Summary: In this study, the authors investigate the formation mechanism of soft clay-like Li-superionic conductors. By mixing rigid salts and promoting the formation of molecular solid units during anion exchange, they are able to create a material with softness and plasticity. This research provides fundamental insights and a general strategy for creating soft clay-like materials from a mixture of rigid salts.
NATURE COMMUNICATIONS
(2023)
Article
Physics, Fluids & Plasmas
A. Escobar, F. Donado, R. E. Moctezuma, Eric R. Weeks
Summary: In a quasi-two-dimensional system of magnetic spherical particles on a shallow concave dish under a temporally oscillating magnetic field, the energy losses from collisions and friction with the dish surface are compensated by continuous energy input from the magnetic field. Particle motions resemble that of atoms and molecules in glass or crystal-forming fluid, experiencing an additional force towards the center of the dish due to its curvature. Decreasing the magnetic field leads to decreased effective temperature and slower particle motion, eventually resulting in crystallization and the growth of a hexagonal lattice structure. The study supports nonclassical theories of crystal formation, where initially a dense amorphous aggregate of particles forms and rearranges internally to form the crystalline nucleus before growing into a crystal following classical theory.
Article
Chemistry, Physical
Lucia Stein-Montalvo, Jeong-Ho Lee, Yi Yang, Melanie Landesberg, Harold S. Park, Douglas P. Holmes
Summary: In this study, we demonstrate that by restricting the active area to the shell boundary, the size of the shell can be significantly reduced, resulting in a decrease in energy input required for actuation. Through theoretical simulations and experimental validation, we elucidate the underlying mechanics of snap-through and provide an intuitive route to efficient design.
EUROPEAN PHYSICAL JOURNAL E
(2022)
Article
Physics, Applied
Han Wang, Penghui Cao
Summary: This study demonstrates that strength softening in polycrystalline metals can be mitigated by tuning structural heterogeneity and grain size uniformity. The findings suggest that controlling grain size non-uniformity could improve the strength and ductility of heterogeneous structured materials.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Nanoscience & Nanotechnology
Bin Xing, Xinyi Wang, William J. Bowman, Penghui Cao
Summary: The impact of chemical short-range order (SRO) on diffusion in multi-principal elements alloys is computationally studied and theoretically analyzed. It is found that the presence of SRO considerably reduces and localizes vacancy-mediated diffusion, which is induced by an increase of migration barrier and enhanced diffusion correlation. The results imply that controlling the ordering in chemistry can potentially manipulate diffusional behaviors in multi-principal elements alloys.
SCRIPTA MATERIALIA
(2022)
Review
Computer Science, Interdisciplinary Applications
Wing Kam Liu, Shaofan Li, Harold S. Park
Summary: This article presents a comprehensive historical account of the development of finite element methods, with a specific focus on developments related to solid mechanics. It provides a historical overview starting from the theoretical formulations and origins of the FEM, discussing important developments that have made the FEM the preferred numerical method for solid mechanics problems.
ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING
(2022)
Correction
Computer Science, Interdisciplinary Applications
Wing Kam Liu, Shaofan Li, Harold S. Park
ARCHIVES OF COMPUTATIONAL METHODS IN ENGINEERING
(2023)
Article
Materials Science, Multidisciplinary
Syamal Praneeth Chilakalapudi, Shyam Katnagallu, Abhishek Sarkar, Penghui Cao, Wolfgang Wenzel, Horst Hahn
Summary: Metallic glasses prepared by cluster assembly method exhibit different atomic structures with higher local order compared to those quenched rapidly. Two distinct amorphous phases are identified in the cores of clusters and continuous network of interfaces. The results show that the short- and medium-range orders of cluster-assembled glasses can be tailored by varying the deposition energy.
Article
Multidisciplinary Sciences
Jong-Hyun Seo, Sung-Gyu Kang, Yigil Cho, Harold S. Park, Youngdong Yoo, Bongsoo Kim, In-Suk Choi, Jae-Pyoung Ahn
Summary: Buckling is a loss of structural stability, particularly in long slender structures or thin plate structures subjected to compressive forces. This study utilizes the buckling instability of Au nanowires for electrical measurement and confirms that high-strength single crystalline Au nanowires can exhibit classical Euler buckling under constant compressive force without failure. The study suggests the use of Au nanowire probes with structural instability for stable and precise electrical measurements at the nanoscale.
Article
Materials Science, Multidisciplinary
Cheng Zhang, Qin Yu, Yuanbo T. Tang, Mingjie Xu, Haoren Wang, Chaoyi Zhu, Jon Ell, Shiteng Zhao, Benjamin E. MacDonald, Penghui Cao, Julie M. Schoenung, Kenneth S. Vecchio, Roger C. Reed, Robert O. Ritchie, Enrique J. Lavernia
Summary: This research reports on a non-equiatomic, heterostructured high-entropy alloy FeNiCoAlTaB that exhibits remarkable combinations of mechanical properties across a wide temperature range. The alloy achieves its behavior by activating multiple individual mechanisms at different temperatures, providing a methodology for designing and fabricating multifunctional high-entropy alloys.
Article
Physics, Applied
Li-Kai Wan, Yi-Xuan Xue, Jin-Wu Jiang, Harold S. S. Park
Summary: Lateral heterostructures of graphene/hexagonal boron nitride exhibit unique electronic and optical properties, and the mechanical properties of the interface play a crucial role in their stability. Through molecular dynamics simulations and machine learning, a study on the fracture properties of the interface in these heterostructures was conducted. It was found that the shape of the interface significantly affects the fracture stress and strain, and a machine learning model was able to identify the strongest interfaces. The findings also revealed the importance of interface roughness and chemical bond strength in determining interface strength, and the correlation between fracture properties and thermal conductivity.
JOURNAL OF APPLIED PHYSICS
(2023)
Article
Materials Science, Multidisciplinary
Mohamed Shaat, Harold S. Park
Summary: There is significant interest in studying the functionality of odd elastic solids, which are a specific class of active matter that cannot be described by a free energy function. This paper proposes the coupling of non-symmetric elasticity with chiral, nonreciprocal elasticity as a means to achieve isotropic elastic solids exhibiting non-symmetric elasticity.
JOURNAL OF THE MECHANICS AND PHYSICS OF SOLIDS
(2023)
Article
Multidisciplinary Sciences
Penghui Cao
Summary: This study investigates the influence of chemical ordering on the strengthening and deformation mechanisms in multi-principal element alloys (MPEAs). The presence of chemical short-range order (SRO) is found to significantly enhance the strength of the alloy and reduce the likelihood of faulting and structure transformation. Additionally, the microstructure and dislocation patterns in the alloy grains depend on their crystallographic orientation and the number of active slip planes. These findings contribute to a better understanding of the deformation mechanisms and dislocation patterning in MPEAs, and suggest a strategy for tuning mechanical behavior through grain texture and local chemical order.
Article
Materials Science, Multidisciplinary
Jeong-Ho Lee, Harold S. Park, Douglas P. Holmes
Summary: Soft matter mechanics involves finite deformations and instabilities of structures in response to mechanical and non-mechanical stimuli. Modeling plates and shells is challenging due to their nonlinear response to loads, and non-mechanical loads further complicate matters by modifying the shell's energy functional. This work demonstrates a mechanical interpretation of non-mechanical stimuli, transforming their effects into effective external loadings and enabling the use of standard analytical and computational tools. The theory is validated by benchmark problems and applied to examples such as the snapping of the Venus flytrap and leaf growth.
MATHEMATICS AND MECHANICS OF SOLIDS
(2023)
Article
Chemistry, Multidisciplinary
Lijie He, Guangming Cheng, Yong Zhu, Harold S. Park
Summary: We use a hybrid diffusion- and nucleation-based kinetic Monte Carlo model to explain the significant influence of adatom diffusion on incipient surface dislocation nucleation in metal nanowires. We discover a stress-regulated diffusion mechanism that promotes the accumulation of diffusing adatoms near nucleation sites, explaining the experimental observations of temperature-dependent nucleation strength but weak strain-rate dependence. Additionally, our model shows that a decreasing rate of adatom diffusion with increasing strain rate leads to stress-controlled nucleation becoming the dominant mechanism at higher strain rates. Overall, our model provides new mechanistic insights into how surface adatom diffusion directly affects the nucleation process and mechanical properties of metal nanowires.
Article
Engineering, Mechanical
Hai D. Huynh, Xiaoying Zhuang, Harold S. Park, S. S. Nanthakumar, Yabin Jin, Timon Rabczuk
Summary: The Willis coupling, which couples momentum to strain in elastic metamaterials, has been extensively studied for its potential in enabling novel wave propagation phenomena. Recent work has shown that the momentum can also be coupled to electrical stimulus in piezoelectric composites, resulting in a new form of electro-momentum coupling. In this study, a topology optimization approach is presented to maximize the electro-momentum coupling in piezoelectric composites, allowing for the design of composites that support novel wave phenomena excited through non-mechanical means.
EXTREME MECHANICS LETTERS
(2023)
Article
Thermodynamics
Yixuan Xue, Harold S. Park, Jin-Wu Jiang
Summary: In this study, we demonstrate that the interfacial thermal resistance in graphene/fullerene/graphene sandwiches can be switchable and show a step-like change by varying the number of fullerenes. This switchable phenomenon is achieved by a structural transition between the graphene layers. The study also shows that mechanical strain or temperature variation can achieve the same switchable effect. This work highlights the potential application of sandwich-like nanoscale heterostructures in switchable thermal devices.
INTERNATIONAL JOURNAL OF HEAT AND MASS TRANSFER
(2023)
