Improved calculation of vibrational mode lifetimes in anharmonic solids – Part III: Extension to fourth moment

Gao, Yang; Dickel, Doyl; Harrison, David; Daw, Murray S.

doi:10.1016/j.commatsci.2014.03.026

Cited by 8 publications

(13 citation statements)

References 8 publications

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“…Raman spectra of C 60 have revealed that the frequency of all the peaks drops with temperature. 6 In this work, we apply the "moments method" [8][9][10] to investigate the temperature-dependence of the frequency of all of the modes of individual fullerenes. We also study how the size of the individual fullerene affects the anharmonicity of the modes.…”

Section: Introductionmentioning

confidence: 99%

Anharmonicity of vibrational modes in fullerenes

Wang

Daw

2018

Computational Materials Science

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We report a computational study of the anharmonicity of the vibrational modes of various individual fullerenes using the "moments method" [Y. Gao and M. Daw, Modelling Simul.Mater. Sci. Eng. 23 045002 (2015)] with a Tersoff-style potential for carbon. We find that the frequencies of all vibrational modes drop systematically with temperature and the sizes of the individual fullerenes do not affect strongly the anharmonicity of the modes. Comparison is made with available experiments. PACS numbers: 61.48.-c, 65.80.-g, 02.70.Uu, 31.15.bu 1 arXiv:1705.00203v1 [cond-mat.mes-hall]

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Section: Introductionmentioning

confidence: 99%

Anharmonicity of vibrational modes in fullerenes

Wang

Daw

2018

Computational Materials Science

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“…The moments method is an approximation based on low‐order moments of the Liouvillian operator, which is the time‐evolution operator of phase‐space functions for a classical dynamical system. Beginning with the harmonic force constant matrix for the particular cell, the normal modes are found, indexed by wavevector k and branch b .…”

Section: Methodsmentioning

confidence: 99%

Theoretical treatment of anharmonicity of vibrational modes of single‐walled carbon nanotubes

Wang

Dickel

Daw

2018

J Raman Spectroscopy

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We report a computational study, using the “moments method” [Y. Gao and M. Daw, Modell. Simul. Mater. Sci. Eng. 23 045002 (2015)], of the anharmonicity of the vibrational modes of single‐walled carbon nanotubes. We find that modes with displacements largely within the wall are more anharmonic than modes with dominantly radial character, except for a set of modes that are related to the radial breathing mode that are the most anharmonic of all. We also find that periodicity of the calculation along the tube length does not strongly affect the anharmonicity of the modes but that the tubes with larger diameter show more anharmonicity. Comparison is made with available experiments and other calculations.

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“…The vibrational lifetime was estimated from the recently developed method based on the Monte Carlobased moments approximation [56][57][58] . Beginning with the harmonic force constant matrix, the normal modes are found, indexed by wave vector q and branch b.…”

Section: Calculation Of Phonon Relaxation Timesmentioning

confidence: 99%

Thermal conductivity of strained silicon: Molecular dynamics insight and kinetic theory approach

Kuryliuk

Nepochatyi

Chantrenne

et al. 2019

Journal of Applied Physics

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In this work, we investigated tensile and compression forces effect on the thermal conductivity of silicon. We used equilibrium molecular dynamics approach for the evaluation of thermal conductivity considering different interatomic potentials. More specifically, we tested Stillinger-Weber, Tersoff, Environment-Dependent Interatomic Potential and Modified Embedded Atom Method potentials for the description of silicon atom motion under different strain and temperature conditions. It was shown that Tersoff potential gives a correct trend of thermal conductivity with hydrostatic strain, while other potentials fails, especially when compression strain is applied. Additionally, we extracted phonon density of states and dispersion curves from molecular dynamics simulations. These data were used for direct calculations of thermal conductivity considering the kinetic theory approach. Comparison of molecular dynamics and kinetic theory simulations results as a function of strain and temperature allowed us to investigate the different factors affecting the thermal conductivity of strained silicon.

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Improved calculation of vibrational mode lifetimes in anharmonic solids – Part III: Extension to fourth moment

Cited by 8 publications

References 8 publications

Anharmonicity of vibrational modes in fullerenes

Anharmonicity of vibrational modes in fullerenes

Theoretical treatment of anharmonicity of vibrational modes of single‐walled carbon nanotubes

Thermal conductivity of strained silicon: Molecular dynamics insight and kinetic theory approach

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