Introduction to the theory of lattice dynamics

Dove, Martin T.

doi:10.1051/sfn/201112007

Cited by 31 publications

(7 citation statements)

References 38 publications

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“…After equilibration, for the three systems composed each of only tautomer A, tautomer B, or tautomer C, a 1 ns production run was performed in order to produce an MD trajectory used to compute the total static structure factor S ( Q ) from the following equation: where ρ Q is the density correlator: and the sum is over all the atoms α of the system. b α and r α are the coherent scattering length and the position of the α atom, respectively.…”

Section: Experimental and Simulation Detailsmentioning

confidence: 99%

Morphological and Structural Properties of Amorphous Lactulose Studied by Scanning Electron Microscopy, Polarized Neutron Scattering, and Molecular Dynamics Simulations

et al. 2019

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Morphological and structural properties of amorphous disaccharide lactulose (C12H22O11), obtained by four different amorphisation methods (milling, quenching of the melt form, spray-drying and freeze-drying) are investigated by scanning electron microscopy, polarised neutron scattering and molecular dynamics simulations. While major differences on the morphology of the different amorphous samples are revealed by scanning electron microscopy images, only subtle structural differences have been found by polarised neutron scattering. Microstructure of the milled sample appears slightly different from the others amorphised materials with the presence of remaining crystalline germs which are not detected by X-ray diffraction. Quantitative phase analysis shows that these remaining crystallites are present in a ratio between 1-4%, and their size remains between 20-30 nm despite a long milling time of about 8 hours. The impact of the change in tautomeric concentrations on the physical properties of lactulose in the amorphous state has been investigated from molecular dynamics simulations. It is suggested that chemical differences between lactulose tautomers could be at the origin of small structural differences detected by polarised neutron scattering.

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Section: Experimental and Simulation Detailsmentioning

confidence: 99%

Morphological and Structural Properties of Amorphous Lactulose Studied by Scanning Electron Microscopy, Polarized Neutron Scattering, and Molecular Dynamics Simulations

et al. 2019

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“…In addition, the LA phonon modes are of higher frequency than the TA branches for k → 0 along all directions of k , which is another indicator for elasticity stability conditions. [ 34 ]…”

Section: Resultsmentioning

confidence: 99%

The Structural, Mechanical, Lattice Dynamical, and Thermal Properties of 3D Dirac Semimetals BaXBi (X=Cu, Ag, Au) from First‐Principles Calculations

Salmankurt

2022

Physica Status Solidi (b)

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The investigation of structural, mechanical, vibrational, and thermal properties of 3D Dirac semimetal BaXBi (X = Cu, Ag, Au) has been executed within density functional theory for the first time in detail. Available experimental lattice parameters are consistent with obtained data. The mechanical stability conditions for hexagonal structure are confirmed by obtained elastic constants. They are used to find out bulk modulus, B/G ratio, shear ratio, Poisson's ratio, Debye temperature, and minimum thermal conductivity of the materials. The results reveal that these semimetals are in brittle manner. BaCuBi is the hardest material among the compounds. Bonding character for all compounds is dominantly ionic. BaAuBi has the lowest thermal conductivity. Next, vibrational properties are examined and discussed. The crystals are also found to be dynamically stable because there are no negative frequencies in all k‐direction of the crystal. Lastly, the thermodynamic properties have been performed and discussed. This work will provide useful information for both ZrBeSi‐type structure compounds and 3D Dirac semimetals.

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“…The supercell method is another approach to calculate harmonic FC. In this approach, harmonic FCs are estimated from the first-order numerical derivative of the atomic forces [125]. It is the basis to investigate the lattice dynamics and thermodynamics of weak anharmonic materials.…”

Section: Phonon Calculations With Harmonic Approximationmentioning

confidence: 99%

Phonon anharmonicity: a pertinent review of recent progress and perspective

Wei

Sun

et al. 2021

Sci. China Phys. Mech. Astron.

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Anharmonic lattice vibrations play pivotal roles in the thermal dynamics in condense matters and affect how the atoms interact and conduct heat. An in-depth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is critical for developing better functional and energy materials. In recent years, various novel behaviors in condense matters driven by phonon anharmonic effects were discovered, such as soft mode phase transition, negative thermal expansion (NTE), multiferroicity, ultralow thermal conductivity (κ), high thermal resistance, and high-temperature superconductivity. These properties have endowed anharmonicity with many promising applications and provided remarkable opportunities for developing "Anharmonicity Engineering"-regulating heat transport towards excellent performance in materials. In this work, we review the recent development of studies on phonon anharmonic effect and summarize its origin, mechanism, research methods, and applications. Besides, the remaining challenges, future trends, and prospects of phonon anharmonicity are also discussed.

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Introduction to the theory of lattice dynamics

Cited by 31 publications

References 38 publications

Morphological and Structural Properties of Amorphous Lactulose Studied by Scanning Electron Microscopy, Polarized Neutron Scattering, and Molecular Dynamics Simulations

Morphological and Structural Properties of Amorphous Lactulose Studied by Scanning Electron Microscopy, Polarized Neutron Scattering, and Molecular Dynamics Simulations

The Structural, Mechanical, Lattice Dynamical, and Thermal Properties of 3D Dirac Semimetals BaXBi (X=Cu, Ag, Au) from First‐Principles Calculations

Phonon anharmonicity: a pertinent review of recent progress and perspective

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