Modeling higher-order lattice anharmonicity

Author: puvx

August undefined, 2024

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 … Webfrom lattice imperfections would produce a ﬁnite thermal conductivity, but with a completely wrong temperature dependence. The only way to explain the data is to admit that …

Phys. Rev. X 10, 041029 (2024) - High-Throughput Study of Lattice ...

Web11 aug. 2024 · SnS that exhibits strong lattice anharmonicity and a structural phase transition between the Pnma and Cmcm phases has emerged as a high-performance … scroll translations

Lattice Dynamics of BCC Titanium and Its Nonlinear Response to High …

Web6 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 … Web1 dec. 2015 · A self-consistent thermodynamic model of alpha-phase of plutonium is constructed. The calculations of thermal and elastic properties of α-Pu, carried out within this model, demonstrate that anomalously strong temperature dependence of the bulk modulus and unusually high value of the coefficient of thermal expansion of α-Pu are caused by … Web9 sep. 2024 · Abstract Using the ab initio molecular dynamics method, the dynamics of the bcc titanium lattice and its response to high temperature deformations are studied. The results of calculation of phonon spectra with use of the harmonic Hamiltonian and the Hamiltonian containing third-order force constants are compared. It is shown that the … scroll trong css

(PDF) Lattice anharmonicity, phonon dispersion, and thermal ...

Modeling higher-order lattice anharmonicity - Researcher An …

Web1 sep. 2024 · Higher-order anharmonicity is found in copper and manganese doped tin telluride (SnTe) alloys, and its effect on thermoelectric performance is systematically … WebAnharmonicity is almost negligible in most bulk systems except hydrogen-containing crystals, where anharmonic effects as large as 180 cm − 1 are observed as a consequence of the small mass of hydrogen and its end-chain position. Fortunately, unless involved in strong hydrogen bonding, 50–52 the X–H stretching mode (X = O, N, C) is fully … scrolltrigger exampleshttp://li.mit.edu/Archive/Papers/20/Yang20FengPRB.pdf scroll trong js

"Web14 jan. 2024 · Modeling higher-order lattice anharmonicity. Thermal conductivity ( κ) is a transport coefficient that describes heat flows in materials. This property is crucial to … " - Modeling higher-order lattice anharmonicity

Modeling higher-order lattice anharmonicity

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. Webvery pronounced, when the lattice anharmonicity is finite (Fig. 2a-d). For small fc4 a shoulder develops on the high energy side of the 340 cm"1 mode which develops further with increasing fc4 together with another shoulder on the highest energy phonon mode. Beyond a critical value of fc4 the shoulders on u>i vanish, while the one on w3 shifts to

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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 ). Web30 aug. 2024 · Study an effect of higher order anharmonicity to the lattice thermal conductivity by first principle molecular dynamics August 2024 DOI: 10.14457/TU.the.2024.1020

http://site.physics.georgetown.edu/~jkf/publications/anharmonic_prl_96.pdf Web3 apr. 2024 · The calculation results show that 2D TlInSe3 has an excellent power factor (0.81×10-2 W/mK2) and ultra-low lattice thermal conductivity (0.46 W/mK) at room temperature. We find that the lower phonon group velocity and the large phonon anharmonicity are the main factors leading to the ultra-low lattice thermal conductivity …

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 … Web11 sep. 2024 · Cu 4 Bi 4 Se 9 exhibits an extremely low lattice thermal conductivity of about 0.29–0.35 W m –1 K –1 that is mainly ascribed to the high lattice anharmonicity coming from the synergistic effect of the crystal structure complexity, soft Cu–Se bonds with lower bonding energy, rattling of the Cu atoms, and the high anharmonicity of Bi atoms …

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...

Web6 jan. 2024 · Here, to capture the anharmonicity in phonon interactions, we incorporate a structural parameter that allows the model to predict κ L within a factor of 1.5 of the experimental value across 4 orders of magnitude in κ L values and over a diverse chemical and structural phase space, with accuracy similar to or better than that of computationally … scroll trong jqueryWebWidely used modeling approaches are based either on molecular dynamics (MD) or anharmonic lattice dynamics (ALD). MD-based methods are, in principle, more general … scroll trong htmlWebMy research focus is in the Computational Materials Science (Ph.D., Physics) along with the experience of Exploratory Data Analysis, … scroll trophy