Article
Chemistry, Multidisciplinary
Matteo Erbi, Hakim Amara, Riccardo Gatti
Summary: Understanding the mechanical properties of metallic nanoparticles is crucial for their applications. Atomic-scale and continuous calculations are used to analyze gold nanoparticles and reveal that the elastic properties are influenced by their shape rather than size. A descriptor is introduced to distinguish different nanoparticle shapes. The same dependence on shape is observed for copper and platinum nanoparticles, highlighting the universality of the findings.
Article
Materials Science, Multidisciplinary
Jiahui Zhang, Erkka J. Frankberg, Janne Kalikka, Antti Kuronen
Summary: The requirements for room temperature plasticity in oxide glasses have recently been established. Coarse-grained analysis at the polyhedral level provides valuable information to understand the atomistic characterization of plasticity, and the analysis of polyhedral neighbor change events (PNCE) can be used to compare the room temperature plasticity in different oxide glasses. The edge-sharing polyhedra are found to be more active in enabling plasticity and can explain the brittle to ductile transition in a-SiO2 and the high ductility of a-Al2O3.
Article
Materials Science, Ceramics
Yin Liu, Yuncan Pan, Deqiang Yin, Shufeng Song, Liyang Lin, Xueli Qi, Mingxia Zhang, Jianyao Yao
Summary: This paper proposes a strategy for generating the microstructure of a-BN and validates its effectiveness through characterization analysis. The high-density a-BN has discretely distributed micro-voids, and increasing annealing temperature or initial density can increase the Young's modulus and fracture strength.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Materials Science, Multidisciplinary
Ali K. Shargh, Gregory R. Madejski, James L. McGrath, Niaz Abdolrahim
Summary: In this study, the mechanical properties and atomistic deformation mechanisms of aNPN with different microstructural parameters were investigated using MD simulations and experiments. The results show that pore distribution is the key parameter controlling deformation mechanisms, while porosity and pore distribution impact the strength of aNPN. New insights for design of robust aNPN membranes in larger scale applications were obtained by comparing pore distributions of manufactured aNPN with MD simulations.
Article
Physics, Applied
M. Posselt, H. Bracht, D. Radic
Summary: Recent experiments on self-diffusion in amorphous silicon suggest that the atomic mechanism is similar to that of solid-phase epitaxial recrystallization. In this study, molecular dynamics simulations are used to investigate this relationship, and it is found that the simulated processes are very similar to each other. However, the existing interatomic potentials do not quantitatively agree with experimental measurements, and improvements are needed.
JOURNAL OF APPLIED PHYSICS
(2022)
Article
Biochemistry & Molecular Biology
Aigul Shamsieva, Irina Piyanzina, Benoit Minisini
Summary: Due to the diversity of microstructures and measurement methods, the experimental values of the variation of glass transition temperature (Tg) with pressure in cis-1,4-polybutadiene are relatively dispersed. However, atomistic simulations provide valuable information for well-controlled chemistry and structures. By varying temperature and pressure, the specific volume of the melt was computed, with a deviation of only 2% from experimental data. A linear relationship between Tg and pressure was observed, with a predicted Tg of 162 K at zero pressure and a rate of change of 0.24 K/MPa.
JOURNAL OF MOLECULAR MODELING
(2023)
Article
Materials Science, Multidisciplinary
P. Syam Prasad, Jyoti Ranjan Mohanty
Summary: Rare earth-transition metal alloys have attracted considerable attention in ultrafast and terahertz spintronics applications due to their interesting properties. This study investigates the temperature dependence of magnetic properties of amorphous ferrimagnetic TbCo by varying the compositions. The results show that the magnetic properties of amorphous TbCo can be easily tuned by varying their composition and have a strong temperature dependence.
JOURNAL OF MAGNETISM AND MAGNETIC MATERIALS
(2023)
Article
Chemistry, Physical
Atsushi Kubo, Yoshitaka Umeno
Summary: In this study, an interatomic potential function based on the artificial neural network (ANN) model was developed to investigate the high-temperature mechanical properties of SiC materials. The results suggest that the amorphous region in SiC composites may play an important role in the creep process.
Article
Engineering, Chemical
Celine Ruscher, Joerg Rottler
Summary: The study focused on the statistical properties of the yielding transition in model amorphous solids under slow, athermal deformation, revealing plastic flow through a combination of elastic loading and collective avalanches. The spatial extent of avalanches and degree of stress correlations change as deformation progresses. It was found that the statistics of stress and energy drops only become comparable for large events in the steady flow regime.
Article
Polymer Science
Anwar Shafe, Collin D. Wick, Andrew J. Peters, Xiyuan Liu, Guoqiang Li
Summary: This paper introduces a method of using polymer informatics to accelerate polymer development. By using computational and data-driven approaches, the molecular structures of specific polymers are described, as well as the fingerprints associated with shape memory properties. Through statistical analysis, this study lays a foundation for discovering new SMPs via machine learning.
Article
Materials Science, Multidisciplinary
P. Lopez, M. Aboy, I Santos, L. A. Marques, M. Ullan, L. Pelaz
Summary: Through atomistic modeling and analysis of displacement damage and dopant interactions, we have studied the acceptor removal process of p-type Si detectors under neutron irradiation and provided physical insight into its microscopic origin. Our results show that the fast decay of effective dopant concentration at low irradiation fluences is caused by B deactivation due to Si self-interstitials. We also found that the intriguing increase of the acceptor removal parameter with the initial dopant concentration is due to the limited number of mobile Si self-interstitials surviving annihilation and clustering processes.
Article
Materials Science, Multidisciplinary
Yanguang Zhou, Sebastian Volz
Summary: By using atomic simulations, this study characterized the scattering times and nature of thermal excitations in the Li2S system from its amorphous solid state to superionic and liquid states. The results show that vibrational scattering times decrease at higher temperatures, leading to a reduction in thermal conductivity, while convection plays a more significant role in the liquid state.
Article
Chemistry, Multidisciplinary
Petra Bacova, Wei Li, Alireza F. Behbahani, Craig Burkhart, Patrycja Polinska, Manolis Doxastakis, Vagelis Harmandaris
Summary: This study investigated the conformational and dynamical features of unentangled and mildly entangled cis-1,4-polybutadiene melts near an amorphous silica surface through atomistic simulations. The results reveal dynamical heterogeneities on the silica surface and suggest that configurational entropy plays an important role in the dynamic response of polymers confined between silica slabs.
Article
Materials Science, Multidisciplinary
Chenxu Jiang, Jia Zhou, Jiaxin Cui, Changqing Miao
Summary: This paper proposes an anisotropic micromechanical model that takes into account the effects of the anisotropic sheaf structure on the mechanical properties of semicrystalline polymers. The microstructure of a single spherulite with different sheaf sizes, orientations, and crystallinities is modeled, and the evolution of inhomogeneous plastic deformation, interlayer deformation, and slip activities in spherulite under tension is observed. The results enhance the understanding of the microstructure-property relationship of semicrystalline polymers and guide the development of advanced manufacturing techniques for tailoring mechanical properties.
JOURNAL OF MATERIALS SCIENCE
(2023)
Article
Polymer Science
Victor M. Nazarychev, Sergey V. Lyulin
Summary: In recent decades, there has been a growing interest in improving the thermal conductivity of polymers for the development of new thermal interface materials (TIM) for electronic and electrical devices. In this study, the effects of uniaxial deformation on the thermal conductivity of thermoplastic polyimides were examined using atomistic computer simulations. The results showed that the thermal conductivity coefficient is anisotropic in different directions and significantly increases in the direction parallel to the deformation.
