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Artykuły w czasopismach na temat „Lattice Vibrational Modes”

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Data publikacji: 6 września 2023

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1

Prabhu, V. V., W. K. Schroll, L. L. Van Zandt, and E. W. Prohofsky. "Helical lattice vibrational modes in DNA." Physical Review Letters 60, no. 15 (1988): 1587. http://dx.doi.org/10.1103/physrevlett.60.1587.

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2

Kuimov, I. M., I. O. Raikov, and D. A. Parshin. "Vibrational dynamics in 2D crystal lattices of borophene." Journal of Physics: Conference Series 2086, no. 1 (2021): 012021. http://dx.doi.org/10.1088/1742-6596/2086/1/012021.

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Abstract Vibration dynamics of crystalline borophene is considered in the framework of the Born–von Karman model. The vibrations perpendicular to the plane of 2D borophen lattice (flexural modes) are studied.

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3

Iftikhar, Aneeza, A. Afaq, Iftikhar Ahmad, et al. "Computational Study of Ru2TiZ (Z = Si, Ge, Sn) for Structural, Mechanical and Vibrational Properties." Zeitschrift für Naturforschung A 74, no. 6 (2019): 545–50. http://dx.doi.org/10.1515/zna-2019-0054.

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AbstractThe structural, mechanical and vibrational properties of Ru2TiZ (Z = Si, Ge, Sn) Full Heusler Alloys (FHAs) are computed using PBE-GGA as an exchange-correlation functional in Kohn–Sham equations. The calculated lattice constants of these alloys in L21 phase deviate from experimental values upto 0.85 % which shows a good agreement between the model and the experiments. These lattice constants are then used to compute the second order elastic constants C11, C12 and C44 with Wien2k-code. Elastic moduli and mechanical parameters are also calculated by these three independent elastic const

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4

Bachurina, Olga V., Ramil T. Murzaev, and Dmitry V. Bachurin. "Molecular dynamics study of two-dimensional discrete breather in nickel." Journal of Micromechanics and Molecular Physics 04, no. 02 (2019): 1950001. http://dx.doi.org/10.1142/s2424913019500012.

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A discrete breather (DB) is a spatially localized vibrational mode of large amplitude in a defect-free anharmonic lattice. Generally, zero-dimensional DB is considered to be localized in all [Formula: see text] directions of the [Formula: see text]-dimensional lattice. However, the question of existence of DBs localized in [Formula: see text]–[Formula: see text] directions and delocalized in other [Formula: see text] directions remains open. In the present paper, for the first time, the case of [Formula: see text] and [Formula: see text] is considered by constructing a two-dimensional (2D) DB

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5

Tomaschitz, Roman. "Thermodynamics of lattice vibrations in non-cubic crystals: the zinc structure revisited." Acta Crystallographica Section A Foundations and Advances 77, no. 5 (2021): 420–32. http://dx.doi.org/10.1107/s2053273321005507.

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A phenomenological model of anisotropic lattice vibrations is proposed, using a temperature-dependent spectral cutoff and varying Debye temperatures for the vibrational normal components. The internal lattice energy, entropy and Debye–Waller B factors of non-cubic elemental crystals are derived. The formalism developed is non-perturbative, based on temperature-dependent linear dispersion relations for the normal modes. The Debye temperatures of the vibrational normal components differ in anisotropic crystals; their temperature dependence and the varying spectral cutoff can be inferred from the

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6

Smith, PW, and R. Stranger. "Vibrational-Spectra of Salts of the Type-AI3[Mo2X9] with X = Cl, Br, I." Australian Journal of Chemistry 39, no. 8 (1986): 1269. http://dx.doi.org/10.1071/ch9861269.

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The far-infrared and Raman spectra of a series of alkali, ammonium and alkylammonium salts of Mo2X93- (X = Cl , Br, I) have been measured. All observed infrared-active vibrations, including lattice modes, together with certain Raman-active modes, have been assigned for the alkali salts of Mo2Cl93- on the basis of the D6h unit cell symmetry which applies. The vibrational assignments for the corresponding bromide and iodide complexes follow in the same relative order as those of Mo2Cl93-. The splitting of degenerate modes for certain alkylammonium salts of Mo2Cl93- has been interpreted on the ba

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7

Chechin, George, Denis Ryabov, and Stepan Shcherbinin. "Large-amplitude periodic atomic vibrations in diamond." Journal of Micromechanics and Molecular Physics 03, no. 01n02 (2018): 1850002. http://dx.doi.org/10.1142/s2424913018500029.

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Symmetry-determined nonlinear normal modes, which describe large-amplitude vibrations of diamond lattice, are studied by specific group-theoretical methods. For two of these modes, corresponding to vibrational state with and without multiplication of the unit cell, we present their atomic patterns and dynamical properties obtained with the aid of the ab initio simulations based on the density functional theory (DFT).

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8

Radionov, M. S., S. A. Klimin, A. Yu Glamazda, and A. V. Peschanskii. "IR vibrational modes and spin-phonon interplay in magnetoelectric LiNiPO₄." Low Temperature Physics 48, no. 3 (2022): 246–52. http://dx.doi.org/10.1063/10.0009544.

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LiNiPO4, multifunctional material with potential ionic current and magnetoelectric applications, was studied by IR optical spectroscopy and lattice dynamic shell-model calculations. We present IR phonon parameters of lithium-nickel-phosphate, both experimental (at T = 30 K) and calculated ones. Multiferroic properties of lithium-nickel-phosphate were confirmed by temperature evolution of phonon band parameters due to spin-phonon interaction revealed for a number of phonon modes. The most pronounced effect was registered for B2 u IR-vibrational mode near 202 cm−1, which demonstrates anomalous t

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9

Щербинин, С. А., М. Н. Семенова, А. С. Семенов, Е. А. Корзникова, Г. М. Чечин та С. В. Дмитриев. "Динамика трехкомпонентной делокализованной нелинейной колебательной моды в графене". Физика твердого тела 61, № 11 (2019): 2163. http://dx.doi.org/10.21883/ftt.2019.11.48423.444.

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AbstractThe dynamics of a three-component nonlinear delocalized vibrational mode in graphene is studied with molecular dynamics. This mode, being a superposition of a root and two one-component modes, is an exact and symmetrically determined solution of nonlinear equations of motion of carbon atoms. The dependences of a frequency, energy per atom, and average stresses over a period that appeared in graphene are calculated as a function of amplitude of a root mode. We showed that the vibrations become periodic with certain amplitudes of three component modes, and the vibrations of one-component

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10

TALATI, MINA, and PRAFULLA K. JHA. "TEMPERATURE EFFECT ON VIBRATIONAL PROPERTIES OF La0.7Sr0.3MnO3." International Journal of Modern Physics B 23, no. 23 (2009): 4767–77. http://dx.doi.org/10.1142/s0217979209053783.

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Temperature dependence of phonons spectra and allied properties of rhombohedral La 0.7 Sr 0.3 MnO 3 are investigated by using the lattice dynamical method. A tendency of phonon mode to instability causing JT lattice distortion is reflected in a softening of the stretching mode in the phonon dispersion curve of La 0.7 Sr 0.3 MnO 3 at both 1.6 and 300 K. While the A1g mode softens because of gradual decrease in MnO 6 rotations, the stretching mode hardens upon reduction in temperature. The distinct features of phonon modes at different temperatures are also reflected in the calculated phonon den

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11

Cousineau, Émilie, Samik Mukherjee, Assali Simone, Jérôme Nicolas, and Oussama Moutanabbir. "Lattice Vibrational Modes in Epitaxial Metastable Germanium-Tin Semiconductors." ECS Meeting Abstracts MA2020-01, no. 22 (2020): 1320. http://dx.doi.org/10.1149/ma2020-01221320mtgabs.

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12

de Moura, F. A. B. F. "Vibrational modes in a two-dimensional aperiodic harmonic lattice." Journal of Physics: Condensed Matter 22, no. 43 (2010): 435401. http://dx.doi.org/10.1088/0953-8984/22/43/435401.

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13

Rez, Peter, and Arunima Singh. "Lattice resolution of vibrational modes in the electron microscope." Ultramicroscopy 220 (January 2021): 113162. http://dx.doi.org/10.1016/j.ultramic.2020.113162.

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14

Srivastava, Umesh Chandra, and Shyamendra Pratap Singh. "Structural and Vibrational Properties of Solid Naphthalene (C10H8) by Use of VTBFS Model." Oriental Journal Of Chemistry 38, no. 3 (2022): 762–65. http://dx.doi.org/10.13005/ojc/380329.

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In this article author’s are reporting lattice dynamical properties of naphthalene (C10H8) by use of VTBFS model. we also report the combined density of states (CDS), dispersion relation and elastic properties of naphthalene. So, use of the present model the lattice property of naphthalene is reported successfully. Moreover, within our reported result the lattice modes exhibit more drastic changes in the structural and vibrational properties of naphthalene.

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15

Serra-Garcia, Marc, Miguel Molerón, and Chiara Daraio. "Tunable, synchronized frequency down-conversion in magnetic lattices with defects." Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 376, no. 2127 (2018): 20170137. http://dx.doi.org/10.1098/rsta.2017.0137.

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We study frequency conversion in nonlinear mechanical lattices, focusing on a chain of magnets as a model system. We show that, by inserting mass defects at suitable locations, we can introduce localized vibrational modes that nonlinearly couple to extended lattice modes. The nonlinear interaction introduces an energy transfer from the high-frequency localized modes to a low-frequency extended mode. This system is capable of autonomously converting energy between highly tunable input and output frequencies, which need not be related by integer harmonic or subharmonic ratios. It is also capable

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16

Quan, Li Na, Yoonjae Park, Peijun Guo, et al. "Vibrational relaxation dynamics in layered perovskite quantum wells." Proceedings of the National Academy of Sciences 118, no. 25 (2021): e2104425118. http://dx.doi.org/10.1073/pnas.2104425118.

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Organic–inorganic layered perovskites, or Ruddlesden–Popper perovskites, are two-dimensional quantum wells with layers of lead-halide octahedra stacked between organic ligand barriers. The combination of their dielectric confinement and ionic sublattice results in excitonic excitations with substantial binding energies that are strongly coupled to the surrounding soft, polar lattice. However, the ligand environment in layered perovskites can significantly alter their optical properties due to the complex dynamic disorder of the soft perovskite lattice. Here, we infer dynamic disorder through p

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17

Wang, Ze-Ren, Xu-Liang Zhu, Lu Jiang, et al. "Investigations of the Hydrogen Bonds and Vibrational Spectra of Clathrate Ice XVI." Materials 12, no. 2 (2019): 246. http://dx.doi.org/10.3390/ma12020246.

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Natural gas hydrates are ice-like crystalline materials formed from natural gas and clathrate ice under high pressure and low temperature. Ice XVI, the first S-II type clathrate ice produced in the lab, was simulated by first-principles density functional theory with the CASTEP code. A 34-molecule supercell was built to mimic the hydrogen-disordered structure. The vibrational spectra were calculated as a reference for inelastic neutron scattering (INS), infrared (IR) absorption, and Raman scattering experiments. Two kinds of H-bond vibration modes corresponding to two different bond strengths

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18

Kaschner, A., H. Siegle, A. Hoffmann, et al. "Influence of Doping on the Lattice Dynamics of Gallium Nitride." MRS Internet Journal of Nitride Semiconductor Research 4, S1 (1999): 327–32. http://dx.doi.org/10.1557/s1092578300002672.

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We present results of Raman-scattering experiments on GaN doped with Si, C, and Mg, respectively, grown by molecular beam epitaxy (MBE). The influence of the different dopants on strain and free-carrier concentration was investigated. Furthermore, we report on several local vibrational modes (LVM) around 2200 cm−1 in Raman spectra of highly Mg-doped GaN. A possible explanation of these high-energy modes in terms of hydrogen-related vibrations is given. We also found a variety of new structures in the range of the GaN host lattice phonons. Secondary ion mass spectroscopy (SIMS) was applied to d

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19

Chen, C. S., and D. K. Schroder. "Lattice distortions and vibrational modes of substitutional impurities in silicon." Physical Review B 35, no. 2 (1987): 713–17. http://dx.doi.org/10.1103/physrevb.35.713.

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20

Zhernov, A. P., and E. P. Chulkin. "Localization of acoustic vibrational modes in a chain-type lattice." Journal of Experimental and Theoretical Physics 90, no. 2 (2000): 308–18. http://dx.doi.org/10.1134/1.559105.

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21

Fei, Ruixiang, and Li Yang. "Lattice vibrational modes and Raman scattering spectra of strained phosphorene." Applied Physics Letters 105, no. 8 (2014): 083120. http://dx.doi.org/10.1063/1.4894273.

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22

Yang, Li, and M. Y. Chou. "Lattice Vibrational Modes and their Frequency Shifts in Semiconductor Nanowires." Nano Letters 11, no. 7 (2011): 2618–21. http://dx.doi.org/10.1021/nl200523f.

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23

Emelie, P. Y., J. D. Phillips, B. Buller, and U. D. Venkateswaran. "Free carrier absorption and lattice vibrational modes in bulk ZnO." Journal of Electronic Materials 35, no. 4 (2006): 525–29. http://dx.doi.org/10.1007/s11664-006-0094-0.

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24

Джахангирли, З. А., Р. Г. Велиев, И. А. Мамедова та ін. "Ab initio и экспериментальное исследование колебательных свойств кристаллов TlFeS-=SUB=-2-=/SUB=- и TlFeSe-=SUB=-2-=/SUB=-". Физика твердого тела 63, № 10 (2021): 1637. http://dx.doi.org/10.21883/ftt.2021.10.51416.099.

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The lattice vibrational properties of TlFeS2 and TlFeSe2 crystals have been studied experimentally using Raman scattering (RS) and infrared reflection (IR) light, as well as theoretically using density functional theory (DFT). The complete vibrational representation, based on the analysis of the factor site symmetry, contains 12 active Raman modes and 9 IR active modes. 6 RS active and 3 IR active modes of them for TlFeS2, and 4 RS active and 3 IR active modes for TlFeSe2 were experimentally detected and identified.

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25

Yuan, Zhen-Yu, Peng Zhang, Shu-kai Yao, et al. "Computational assignments of lattice vibrations of ice Ic." RSC Advances 7, no. 58 (2017): 36801–6. http://dx.doi.org/10.1039/c7ra04332e.

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Herein,viathe first-principles density functional theory, CASTEP code, we investigated the 15 vibrational normal modes of ferroelectric hydrogen-ordered phase of ice Ic and the two peaks of hydrogen bond are clarified.

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26

Michaelian, K. H. "The Raman spectrum of kaolinite #9 at 21°C." Canadian Journal of Chemistry 64, no. 2 (1986): 285–94. http://dx.doi.org/10.1139/v86-048.

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The Raman spectrum of kaolinite #9, a layer silicate of composition Al2Si2O5(OH)4 from Mesa Alta, New Mexico, USA, is reported and compared to previously published Raman and infrared spectra, as well as calculated lattice vibration frequencies, of other kaolinite samples. In the OH stretching region, a Raman band is observed at 3684 cm−1, a frequency which is generally unknown in infrared spectra of kaolinite. The two most likely origins of this band are (a) uncoupled inner-surface hydroxyl stretching, and (b) transverse/longitudinal splitting involving the 3695 cm−1 band, which occurs in both

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27

Koteras, Kacper, Jakub Gawraczyński, Mariana Derzsi, Zoran Mazej, and Wojciech Grochala. "Lattice Dynamics of KAgF3 Perovskite, Unique 1D Antiferromagnet." Chemistry 3, no. 1 (2021): 94–103. http://dx.doi.org/10.3390/chemistry3010007.

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Theoretical DFT calculations using GGA+U and HSE06 frameworks enabled vibrational mode assignment and partial (atomic) phonon DOS determination in KAgF3 perovskite, a low-dimensional magnetic fluoroargentate(II). Twelve bands in the spectra of KAgF3 were assigned to either IR active or Raman active modes, reaching excellent correlation with experimental values (R2 > 0.997). Low-temperature Raman measurements indicate that the intriguing spin-Peierls-like phase transition at 230 K is an order–disorder transition and it does not strongly impact the vibrational structure of the material.

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28

Rafailov, P. M., R. Todorov, V. Marinova, D. Z. Dimitrov, and M. M. Gospodinov. "Optical spectroscopic study of Ru and Rh doped Bi12TiO20 crystals." Bulgarian Chemical Communications 51, no. 2 (2019): 219–23. http://dx.doi.org/10.34049/bcc.51.2.4856.

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Bi12TiO20 (BTO) single crystals in pristine state and doped with ruthenium and rhodium are grown by the top-seeded solution growth method and characterized by optical and Raman spectroscopy. The effect of doping on the vibrational and optical properties is studied. The doped crystals show higher absorption in the visible spectral range and higher transmission in the near infrared region as compared to pristine BTO. The performed spatially resolved polarized Raman measurements reveal no significant doping-induced shift of vibrational modes while differences in the LO/TO intensity ratio of the t

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29

Nishiguchi, Norihiko, and Tetsuro Sakuma. "Lattice vibrational spectrum and possible existence of localized modes of the two-dimensional Penrose lattice." Physical Review B 38, no. 11 (1988): 7370–77. http://dx.doi.org/10.1103/physrevb.38.7370.

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30

Abdullina, D. U., M. N. Semenova, A. S. Semenov, et al. "Stability of in-plane delocalized vibrational modes in triangular Morse lattice." IOP Conference Series: Materials Science and Engineering 447 (November 21, 2018): 012060. http://dx.doi.org/10.1088/1757-899x/447/1/012060.

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31

Li, Jingyu, Peng-Fei Liu, Chi Zhang, et al. "Lattice vibrational modes and phonon thermal conductivity of single-layer GaGeTe." Journal of Materiomics 6, no. 4 (2020): 723–28. http://dx.doi.org/10.1016/j.jmat.2020.04.005.

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32

Zhou, Tao, Yidong Wu, Juncheng Cao, et al. "Research on the Terahertz Absorption Spectra of Histidine Enantiomer (L) and its Racemic Compound (DL)." Applied Spectroscopy 71, no. 2 (2016): 194–202. http://dx.doi.org/10.1177/0003702816669728.

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Terahertz time-domain spectroscopy (THz-TDS) is used to investigate the absorption spectra of polycrystalline L- and DL-histidine in the frequency range of 10–100 cm-1. The spectra exhibit distinct differences in peak frequencies between the enantiomer (L-histidine) and racemic compound (DL-histidine). The observed spectral differences are attributed to the intermolecular interactions. With the density function theory (DFT) method, the frequencies of vibrational modes of L-histidine and DL-histidine in the THz range are calculated and well assigned according to the measured spectra. The origin

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33

Butler, K. T., B. J. Dringoli, L. Zhou, P. M. Rao, A. Walsh, and L. V. Titova. "Ultrafast carrier dynamics in BiVO4 thin film photoanode material: interplay between free carriers, trapped carriers and low-frequency lattice vibrations." Journal of Materials Chemistry A 4, no. 47 (2016): 18516–23. http://dx.doi.org/10.1039/c6ta07177e.

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We explore ultrafast carrier dynamics and interactions of photoexcited carriers with lattice vibrational modes in BiVO<sub>4</sub> using time-resolved terahertz spectroscopy and first-principles phonon spectrum calculations.

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34

Ullah, Aman, José J. Baldoví, Alejandro Gaita-Ariño, and Eugenio Coronado. "Insights on the coupling between vibronically active molecular vibrations and lattice phonons in molecular nanomagnets." Dalton Transactions 50, no. 32 (2021): 11071–76. http://dx.doi.org/10.1039/d1dt01832a.

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35

Berlie, Adam, та Hamish Cavaye. "The low energy phonon modes of the hydrogenated and deuterated π-conjugated system 7,7,8,8-tetracyanoquinodimethane: an inelastic neutron scattering study". Physical Chemistry Chemical Physics 23, № 4 (2021): 2899–905. http://dx.doi.org/10.1039/d0cp06253g.

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TCNQ is a fascinating molecule with potential for optical, electronic and magnetic materials. Our work studies the low energy lattice modes of the parent compound to further understand the vibrational properties including their temperature dependence.

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36

Lutz, H. D., J. Himmrich, and H. Haeuseler. "Lattice Vibration Spectra. LX. Lattice Dynamical Calculations on Spinel Type MCr2S4 (M = Mn, Fe, Cd)." Zeitschrift für Naturforschung A 45, no. 7 (1990): 893–902. http://dx.doi.org/10.1515/zna-1990-0710.

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AbstractLattice dynamical calculations of the spinel type MCr2S4 (M = Mn, Fe, Cd) have been done using various potential models (short-range, rigid-ion, polarizable-ion). The main results are that (i) the vibrational modes (eigenvectors) and potential energy distributions of the Raman and IR allowed phonon modes of the three chromium sulfides are very similar, (ii) the A-X and B-X short-range force constants (referring to AB2X4) strongly depend on the structural parameter u, i.e., the tetrahedral A-X force constants are smaller than the respective octahedral B-X ones opposite to previous calcu

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37

Maczka, M., A. Sieradzki, R. Poprawski, K. Hermanowicz, and J. Hanuza. "Lattice dynamics calculations and temperature dependence of vibrational modes of ferroelastic Li2TiGeO5." Journal of Physics: Condensed Matter 18, no. 7 (2006): 2137–47. http://dx.doi.org/10.1088/0953-8984/18/7/003.

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Card, A., M. Mokim, and F. Ganikhanov. "Resolving fine spectral features in lattice vibrational modes using femtosecond coherent spectroscopy." AIP Advances 6, no. 2 (2016): 025115. http://dx.doi.org/10.1063/1.4942478.

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Maksimov, I. L., and D. P. Kaznov. "Localized vibrational modes in a quasi-one-dimensional lattice with a macrodefect." Solid State Communications 121, no. 6-7 (2002): 305–8. http://dx.doi.org/10.1016/s0038-1098(02)00005-4.

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40

GuangHui, Zhou, Yan JiaRen, and Tang Yi. "Possible Propagating Intrinsic Localized Vibrational Modes for One-Dimensional Klein–Gordon Lattice." Communications in Theoretical Physics 32, no. 4 (1999): 537–44. http://dx.doi.org/10.1088/0253-6102/32/4/537.

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41

Aharon, S., та A. Brokman. "Lattice dynamics study of vibrational modes in gold Σ5[001] twist boundary". Acta Metallurgica et Materialia 39, № 11 (1991): 2489–96. http://dx.doi.org/10.1016/0956-7151(91)90063-7.

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42

McCluskey, M. D., Eugene E. Haller, W. Walukiewicz, and P. Becla. "Resonant Interaction Between Local Vibrational Modes and Extended Lattice Phonons in AlSb." Materials Science Forum 258-263 (December 1997): 1247–52. http://dx.doi.org/10.4028/www.scientific.net/msf.258-263.1247.

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Hoffman, Alexander E. J., Jelle Wieme, Sven M. J. Rogge, Louis Vanduyfhuys, and Veronique Van Speybroeck. "The impact of lattice vibrations on the macroscopic breathing behavior of MIL-53(Al)." Zeitschrift für Kristallographie - Crystalline Materials 234, no. 7-8 (2019): 529–45. http://dx.doi.org/10.1515/zkri-2018-2154.

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Abstract The mechanism inducing the breathing in flexible metal-organic frameworks, such as MIL-53(Al), is still not fully understood. Herein, the influence of lattice vibrations on the breathing transition in MIL-53(Al) is investigated to gain insight in this phenomenon. Through solid-state density-functional theory calculations, the volume-dependent IR spectrum is computed together with the volume-frequency relations of all vibrational modes. Furthermore, important thermodynamic properties such as the Helmholtz free energy, the specific heat capacity, the bulk modulus, and the volumetric the

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Schutte, C. J. H., and J. A. Pretorius. "A computational study of the molecular and crystal structure and selected physical properties of octahydridosilasequioxane, (Si 2 O 3 H 2 ) 4 . II. Vibrational analysis." Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 468, no. 2139 (2011): 851–70. http://dx.doi.org/10.1098/rspa.2011.0473.

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A computational study of octahydridosilasequioxane, Si 8 O 12 H 8 , as a free molecule and when embedded in the unit cell R -3, Z =3, showed that the point group of the free molecule is indeed O h , but that its crystal symmetry is reduced to C 3i . Since the molecular and site-group symmetries influence the vibrational structure of a molecule, a full computational vibrational analysis of the isolated molecule and when embedded in the crystal lattice, is reported here. The analysis of the free molecular spectra given here agrees with that of its experimental infra-red (IR)-spectra and allows t

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Nash, Lisa M., Dustin Kleckner, Alismari Read, Vincenzo Vitelli, Ari M. Turner, and William T. M. Irvine. "Topological mechanics of gyroscopic metamaterials." Proceedings of the National Academy of Sciences 112, no. 47 (2015): 14495–500. http://dx.doi.org/10.1073/pnas.1507413112.

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Topological mechanical metamaterials are artificial structures whose unusual properties are protected very much like their electronic and optical counterparts. Here, we present an experimental and theoretical study of an active metamaterial—composed of coupled gyroscopes on a lattice—that breaks time-reversal symmetry. The vibrational spectrum displays a sonic gap populated by topologically protected edge modes that propagate in only one direction and are unaffected by disorder. We present a mathematical model that explains how the edge mode chirality can be switched via controlled distortions

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Verma, V., D. Chionis, A. Dokhane, and H. Ferroukhi. "MODELLING AND ANALYSIS OF FUEL ASSEMBLY VIBRATIONAL MODES IN PWRS USING SIMULATE-3K." EPJ Web of Conferences 247 (2021): 21008. http://dx.doi.org/10.1051/epjconf/202124721008.

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Some of the KWU pre-KONVOI PWRs operating across Europe saw a systematic increase in the neutron noise levels over several cycles in the last decade, and subsequently, core internals’ movements, especially vibrations of fuel assemblies with specific designs were identified as one of the plausible causes. Therefore, it is important to develop computational methods that can allow to investigate and predict the reactor noise response to fuel assemblies vibrations. To this aim, the 3D nodal reactor dynamics code SIMULATE-3K is used at PSI with a special module called the ‘assembly vibration model’

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Itoh, H., B. Chazallon, H. Schober, K. Kawamura, and W. F. Kuhs. "Inelastic neutron scattering and molecular dynamics studies on low-frequency modes of clathrate hydrates." Canadian Journal of Physics 81, no. 1-2 (2003): 493–501. http://dx.doi.org/10.1139/p03-034.

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Low-frequency modes of gas hydrates with Xe, Ar, O2, and N2 atoms/molecules have been studied by inelastic neutron-scattering and molecular dynamics simulations. Type I and type II clathrate hydrates show some small but significant differences of the low-frequency host contribution to the density of states. Both differ markedly from that of ice Ih and depend only weakly on the guest. The vibrational modes associated with Xe atoms were observed at 2.2, 2.9, and 4.0 meV (T = 100 K). They are in good agreement with predictions from molecular dynamics simulations. In the case of N2 hydrate we foun

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Liu, Jiu Li, Ping Qian, Yao Wen Hu, Li Jun Bai, and Jiang Shen. "Structural Simulation and Lattice Vibration of a₃Ni₅Al₁₉ (A = Th, U)." Advanced Materials Research 233-235 (May 2011): 2310–14. http://dx.doi.org/10.4028/www.scientific.net/amr.233-235.2310.

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An atomistic simulation is presented on the phase stability and lattice parameters of the new actinide intermetallic compounds A3Ni5Al19(A = Th, U). Calculations are based on a series of interatomic pair potentials related to the actinides and transition metals, which are obtained by lattice inversion method. Calculated lattice constants are found to agree with a report in the literature. It is noted that, the total and partial phonon densities of states are first evaluated for the A3Ni5Al19(A = Th, U) compounds. The analysis for the inverted potentials explains qualitatively the contributions

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Bennett, Joseph, Michaella Raglione, Shalisa Oburn, Leonard MacGillivray, Mark Arnold, and Sara Mason. "DFT Computed Dielectric Response and THz Spectra of Organic Co-Crystals and Their Constituent Components." Molecules 24, no. 5 (2019): 959. http://dx.doi.org/10.3390/molecules24050959.

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Terahertz (THz) spectroscopy has been put forth as a non-contact, analytical probe to characterize the intermolecular interactions of biologically active molecules, specifically as a way to understand, better develop, and use active pharmaceutical ingredients. An obstacle towards fully utilizing this technique as a probe is the need to couple features in the THz regions to specific vibrational modes and interactions. One solution is to use density functional theory (DFT) methods to assign specific vibrational modes to signals in the THz region, coupling atomistic insights to spectral features.

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Jiang, Lu, Shu-Kai Yao, Kai Zhang, et al. "Exotic Spectra and Lattice Vibrations of Ice X Using the DFT Method." Molecules 23, no. 11 (2018): 2780. http://dx.doi.org/10.3390/molecules23112780.

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A typical vibrational spectrum in the ice phase has four separate bands: Translation, libration, bending, and stretching. Ice X, the final ice phase under high pressure, shows an exotic vibrational spectrum. Based on harmonic approximation, an ideal crystal of ice X has one peak, at 998 cm−1, for Raman scattering and two peaks, at 450 cm−1 and 1507 cm−1, for infrared absorption in this work. These three characteristic peaks are indicators of the phase transition between ice VII and VIII and ice X. Despite many experimental and theoretical works on ice X, only this study has clearly indicated t

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