Article
Chemistry, Physical
C. Chang, H. P. Zhang, R. Zhao, F. C. Li, P. Luo, M. Z. Li, H. Y. Bai
Summary: This paper introduces the current status of research on the microscopic structure and dynamic picture of glasses, and discusses a new fast relaxation process. The study found that this fast relaxation is related to the string-like diffusion of liquid-like atoms.
Article
Optics
J. R. Danielson, S. Ghosh, C. M. Surko
Summary: Observation of vibrational Feshbach resonances in the annihilation spectra of positrons on molecules provides a direct measurement of the positron-molecule binding energy. The presence of π bonds generally increases the positron binding energies. Comparison with other molecules with π bonds indicates that the changes in binding energies are better correlated with the changing electronic structure of the bonds.
Article
Chemistry, Physical
Lijin Wang, Grzegorz Szamel, Elijah Flenner
Summary: The density of states for two-dimensional glasses exhibits different system-size scaling depending on the number of particles. For systems with fewer than 100 particles, the density of states scales with the system size as if all the modes were plane-wave-like. However, for systems with more than 100 particles, the cumulative density of states below the first transverse sound mode frequency shows a different system-size dependence, suggesting quasi-localized modes. In addition, the cumulative density of states scales with the frequency as a power law with an exponent that leads to β = 3.5 for the density of states.
JOURNAL OF CHEMICAL PHYSICS
(2023)
Article
Acoustics
Marion Bied, Jean-Luc Gennisson
Summary: Recent developments in elastography focus on quantifying new mechanical properties of tissues, exploring the application of acoustoelasticity theory in transversely isotropic (TI) media, and experimentally measuring the nonlinear elastic parameter A.
JOURNAL OF THE ACOUSTICAL SOCIETY OF AMERICA
(2021)
Article
Chemistry, Physical
Anthony Ferte, Francis Penent, Jerome Palaudoux, Hiroshi Iwayama, Eiji Shigemasa, Yasumasa Hikosaka, Kouichi Soejima, Pascal Lablanquie, Richard Taieb, Stephane Carniato
Summary: The study developed a method to calculate single site double core hole spectra and applied it to the O K-2 spectrum of the CO2 molecule, achieving theoretical spectra in excellent agreement with experimental results. Through a thorough interpretation of shake-up states and comparison with the O K-2 spectrum of CO, the study highlights the clear signature of the two non-equivalent carbon oxygen bonds in the oxygen ssDCH CO2 dication.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2022)
Article
Chemistry, Physical
Xingyue Wu, Yiping Qiu, Baozhu Yang, Junyao Li, Wenrong Cai, Yong Qin, Yong Kong, Zheng-Zhi Yin
Summary: CoSe2/CoP with rich Se- and P-vacancies and heterogeneous interfaces (v-CoSe2/CoP) is grown on the surface of nickel foam via electrodeposition and NaBH4 reduction, and it shows high specific capacitance and cyclic stability. An asymmetric supercapacitor assembled using v-CoSe2/CoP as the cathode and activated carbon (AC) as the anode exhibits high energy density. The outstanding electrochemical performances of v-CoSe2/CoP are attributed to the synergistic effects of Se and P vacancies and heterogeneous interfaces.
JOURNAL OF COLLOID AND INTERFACE SCIENCE
(2023)
Article
Chemistry, Physical
Miles Martinati, Wim Wenseleers, Lei Shi, Saied Md Pratik, Philip Rohringer, Weili Cui, Thomas Pichler, Veaceslav Coropceanu, Jean-Luc Bredas, Sofie Cambre
Summary: In this study, the excited states of ultralong carbon chains encapsulated inside double-walled carbon nanotubes were investigated using wavelength-dependent resonant Raman spectroscopy. The study identified vibronic series of two different electronic states.
Article
Physics, Multidisciplinary
Jaewon Choi, Alexey A. Zadorozhko, Jeakyung Choi, Eunseong Kim
Summary: The study on the second layer of He-4 films reveals that the superfluid density is independent of frequency, providing unequivocal evidence of genuine superfluidity. The phase diagram established in this work shows the coexistence of superfluid phase, hexatic density-wave correlation, and a registered solid phase. This suggests the second layer as a candidate for hosting two exotic quantum ground states, the spatially modulated superfluid and supersolid phases resulting from the interplay between superfluid and structural orders.
PHYSICAL REVIEW LETTERS
(2021)
Article
Nanoscience & Nanotechnology
Arpit Bhardwaj, Abhiraj Sharma, Phanish Suryanarayana
Summary: In this study, torsional moduli of TMD nanotubes were calculated using DFT, showing a trend of MS2 > MSe2 > MTe2 in different metal chalcogenides. The moduli display a power law dependence on diameter, with the scaling generally close to cubic as predicted by the isotropic elastic continuum model. The study also developed a linear regression model for predicting the torsional moduli based on the characteristics of the metal-chalcogen bond.
Article
Chemistry, Physical
Carlos E. Garcia-Vargas, Gregory Collinge, Dongmin Yun, Mal-Soon Lee, Valery Muravev, Ya-Qiong Su, Xavier Isidro Pereira-Hernandez, Dong Jiang, Vassiliki-Alexandra Glezakou, Emiel J. M. Hensen, Roger Rousseau, Abhaya K. Datye, Yong Wang
Summary: The study demonstrates that single atom copper catalysts prepared by high-temperature synthesis on ceria can maintain both activity and stability under variable reaction conditions by allowing charge transfer between active site and support, with the ability to dynamically respond to changes in catalyst environment.
Article
Materials Science, Multidisciplinary
Soheil Karimi Aghda, Dimitri Bogdanovski, Lukas Lo, Heng Han Sua, Lena Patterer, Damian M. Holzapfel, Arnaud le Febvrier, Marcus Hans, Daniel Primetzhofer, Jochen M. Schneider
Summary: The effect of N-vacancy concentration on the elastic properties of cubic transition metal nitride thin films is systematically studied by density functional theory calculations. Experimentally validated results show that the elastic behavior of the transition metal nitrides depends on both the N-vacancy concentration and the valence electron concentration of the transition metal.
Article
Materials Science, Ceramics
Heng Kang, Yanhui Zhang, Xiaoqian Lu, Shaopeng Pan, Ji Wang, Shidong Feng, Limin Wang
Summary: The intensity and origin of boson peaks are influenced by the vibrational amplitudes, anisotropy, and local geometric distortion.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2022)
Article
Chemistry, Multidisciplinary
Zhenming Xu, Xi Chen, Hong Zhu, Xin Li
Summary: Sulfide-based lithium superionic conductors exhibit higher Li-ion conductivity through anharmonic coupling-assisted Li-ion diffusion. The coupling between low-frequency Li phonon modes and high-frequency anion phonon modes can boost Li-ion conduction in sulfide electrolytes.
ADVANCED MATERIALS
(2022)
Article
Physics, Multidisciplinary
P. N. Ram, M. Kushwaha, A. Kumar Chatterjee
Summary: The paper introduces an approach based on local representation of frequency spectrum to calculate the surface contribution to thermodynamic properties of solids. It discusses the Green function theory of isolated point defects and obtains the expression for local spectra of atoms. The surface contribution to thermodynamic properties of solids is then expressed based on local frequency spectra of atoms in surface layers and the frequency spectrum of the infinite crystal.
ACTA PHYSICA POLONICA A
(2021)
Article
Energy & Fuels
Yuanbing Wen, Pengcheng Wang, Xinying Ding, Xiaobo Feng, Chen Qing
Summary: Introducing oxygen vacancies can improve the conductive property of NiMoO4 and increase its electrical conductivity.
FRONTIERS IN ENERGY RESEARCH
(2021)
Article
Physics, Multidisciplinary
Qi Hao, Ji-Chao Qiao, E. Goncharova, G. Afonin, Min-Na Liu, Yi-Ting Cheng, V. A. Khonik
Article
Materials Science, Multidisciplinary
Andrei Makarov, Gennadii Afonin, Yurii Mitrofanov, Nikolai Kobelev, Vitaly Khonik
Article
Physics, Multidisciplinary
A. S. Makarov, E. V. Goncharova, G. V. Afonin, J. C. Qiao, N. P. Kobelev, V. A. Khonik
Article
Chemistry, Physical
A. S. Makarov, Yu. P. Mitrofanov, E. V. Goncharova, J. C. Qiao, N. P. Kobelev, A. M. Glezer, V. A. Khonik
Article
Physics, Condensed Matter
A. S. Makarov, R. A. Konchakov, Yu P. Mitrofanov, M. A. Kretova, N. P. Kobelev, V. A. Khonik
JOURNAL OF PHYSICS-CONDENSED MATTER
(2020)
Article
Chemistry, Physical
V. A. Khonik
Summary: Professor A.V. Granato is a key scientist known for his contributions to understanding dislocation relaxations in crystals. He also proposed the Interstitialcy theory (IT) which offers new insights on melting, equilibrium/supercooled liquids and glasses in relation to the maternal crystalline state. This theory's origins, basic results, and recent developments are briefly discussed in the article.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Multidisciplinary
R. A. Konchakov, A. S. Makarov, A. S. Aronin, N. P. Kobelev, V. A. Khonik
Summary: Molecular dynamics simulations of aluminum near its melting point show a significant increase in vibrational entropy of interstitial defects with dumbbell configuration. By estimating the density of these defects in the melt through three independent methods, the configurational entropy of the system with defects is determined. Approximately 70% of the total entropy of melting can be attributed to the generation of interstitial dumbbells at T = T-m.
Article
Materials Science, Ceramics
A. S. Makarov, G. Afonin, R. A. Konchakov, J. C. Qiao, A. S. Aronin, N. P. Kobelev, V. A. Khonik
Summary: This study conducted parallel measurements of enthalpy and high-frequency shear modulus changes during structural relaxation of five bulk metallic glasses. The analysis revealed a one-to-one correlation between the change in molar enthalpy and the alteration in the calculated number of defects based on Interstitialcy theory. The defect formation enthalpy derived from this correlation aligns well with the accepted quantity in the Interstitialcy theory.
JOURNAL OF NON-CRYSTALLINE SOLIDS
(2021)
Article
Physics, Condensed Matter
A. S. Makarov, J. C. Qiao, N. P. Kobelev, A. S. Aronin, V. A. Khonik
Summary: This study focuses on the fragility of supercooled liquids, demonstrating the relationship between fragility and high-frequency shear modulus. The heat capacity jump is also found to be related to fragility and shear modulus relaxation. The results suggest that the evolution of interstitial-type defects frozen-in during glass production mediates the connection between fragility, heat capacity jump, and high-frequency shear modulus in the supercooled liquid state.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
N. P. Kobelev, J. C. Qiao, A. S. Makarov, A. M. Glezer, V. A. Khonik
Summary: The study reports measurements of internal friction and shear modulus of glassy Cu49Hf42Al9 at different frequencies and temperatures. It is found that the relaxation of internal friction and shear modulus decreases with increasing frequency in the investigated range. A new method for determining the Gibbs activation energy of relaxation is derived, and the underlying activation energy spectrum is found to smoothly increase with accessible activation energies in the experiment.
JOURNAL OF ALLOYS AND COMPOUNDS
(2021)
Article
Physics, Condensed Matter
A. S. Makarov, G. Afonin, J. C. Qiao, A. M. Glezer, N. P. Kobelev, V. A. Khonik
Summary: By performing calorimetric and shear modulus measurements on bulk metallic glasses, this study demonstrates the consistency between the calorimetric determination and calculation of excess thermodynamic potentials, with a focus on the physical origin of these potentials being related to a system of interstitial-type defects frozen-in from the liquid state. The estimates of defect formation enthalpy and entropy indicate that the enthalpy scales with the shear modulus while the entropy is significantly large, aligning with the basic assumptions of the interstitialcy theory.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Physics, Condensed Matter
A. S. Makarov, G. Afonin, A. S. Aronin, N. P. Kobelev, V. A. Khonik
Summary: A novel approach is presented in this paper to understand the heat effects caused by structural relaxation of metallic glasses. By applying a general thermodynamic equation, the entropy change in glass relaxation can be determined, and the kinetics of the heat effects controlled by defect-induced structural relaxation can be calculated. The experimental results show a good agreement with the calculated results.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2022)
Article
Materials Science, Multidisciplinary
Andrei Makarov, Marina Kretova, Gennadii Afonin, Nikolai Kobelev, Vitaly Khonik
Summary: This study conducted high-precision measurements of the temperature dependences of the shear modulus G in bulk metallic glass. It found that plastic deformation significantly affects the anharmonic, electronic, and relaxation components of G, with the relaxation contribution increasing, anharmonic component increasing, and electronic component decreasing.
Article
Nanoscience & Nanotechnology
A. S. Makarov, G. V. Afonin, R. A. Konchakov, V. A. Khonik, J. C. Qiao, A. N. Vasiliev, N. P. Kobelev
Summary: By introducing a dimensionless order parameter 4, the structural order of glass can be estimated, and this parameter shows a strong correlation with the glass-forming ability.
SCRIPTA MATERIALIA
(2024)
Article
Chemistry, Physical
A. S. Makarov, R. A. Konchakov, J. C. Qiao, A. N. Vasiliev, N. P. Kobelev, V. A. Khonik
Summary: This study investigates the relationship between defect concentration and the structure factor of glasses based on shear modulus measurements and molecular dynamics simulation. The results show that defect-induced disordering is independent of glass thermal prehistory above the glass transition temperature, while significant differences exist between initial and relaxed samples below the transition temperature.