Modeling higher-order lattice anharmonicity
Web13 sep. 2024 · In this paper, we investigate the lattice dynamics and thermal transport in skutterudite YbFe4Sb12 using a state-of-the-art first-principles-based anharmonic … Web28 mei 2024 · A structural transition has been observed by both temperature dependent neutron diffraction and pressure dependent Raman scattering. The lattice anharmonicity has been revealed by the local...
Modeling higher-order lattice anharmonicity
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Web9 dec. 2024 · The latter was theoretically modelled as a third-order anharmonic Hamiltonian considering three-phonon interactions, which reads as: 22,23 (1) Here λk,k′ is the phonon–phonon coupling, lk and ak′ represent the quantum operators that destroy optical and acoustic phonons respectively. Web9 mrt. 2024 · Our study suggests that molecular dynamics simulation combined with MLP is a reliable and computationally efficient tool to account for full orders of anharmonicity …
Web19 okt. 2015 · Nature Physics - Anharmonicity is a property of lattice vibrations governing how they interact and how well they conduct heat. Experiments on tin selenide, the most … Web25 mei 2024 · Dong-Bo Zhang Abstract and Figures We investigated the vibrational property of lead telluride (PbTe) with a focus on lattice anharmonicity at moderate temperatures (300<800 K) using the...
WebRecently, SnSe was found to be the most efficient intrinsic thermoelectric material in its high-temperature Cmcm phase above 800 K. Making use of first-principles calculations, here we show that the electronic and vibrational properties of both materials are very similar in this phase and, consequently, SnS is also expected to have a high thermoelectric … Web22 feb. 2010 · To predict the lattice thermal conductivity of MgO crystals at conditions from ambient to those of the Earth’s CMB, we first computed the harmonic force constant matrices of lattice vibration and the third-order lattice anharmonicity tensors at seven densities, ranging from 3.35 to 5.15 g/cm 3 ( 27 ).
Web1 jan. 2024 · Compressive sensing lattice dynamics was used to construct higher-order anharmonic interatomic force constants. By applying the model to 19 binary rocksalt …
Webetc., could be very well interpreted in terms of the harmonic theory of the crystal lattice. Indeed, deviation from the harmonic expression for the Debye-Waller factors (W /q2) are only really significant at high temperatures, and so is the anharmonic correction to the expression for the phonon specific heat. hippie johnnyWeb13 sep. 2024 · Accurately describing the lattice dynamics and microscopic mechanism of thermal transport in materials with low-lying flat phonon modes remains an outstanding … hippie joint wyandotte okWeb6 apr. 2024 · The predicted strong fourth-order lattice anharmonicity results from the large four-phonon scattering phase space of zone-center optical phonons. It explains … hippie jokesWeb10 nov. 2024 · High-Throughput Study of Lattice Thermal Conductivity in Binary Rocksalt and Zinc Blende Compounds Including Higher-Order Anharmonicity November 2024 Physical Review X 10(4):041029 hippie joint smoke shopWeb10 nov. 2024 · Our advanced theoretical model for computing κL embraces current state-of-the-art methods, featuring a complete treatment of quartic anharmonicity for both … hippie joint smoke shop mesa azhippie jointWebThe lattice anharmonicity and subsequent asymmetric shift of the equilibrium phonon coordinate have two main effects: (1) the model may allow a new type of kinetic- energy driven superconductivity to emerge [4] and (2) the effective electron-electron attraction is dramatically re- duced as can be seen by a plot of the bipolaron binding energy in … hippie jon