Modeling higher-order lattice anharmonicity
WebObservation of strong higher-order lattice anharmonicity in Raman and infrared spectra Xiaolong Yang , 1,2 3 *Tianli Feng, Joon Sang Kang,4 Yongjie Hu,4 Ju Li,5 and Xiulin Ruan † 1School of Mechanical Engineering and the Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907-2088, USA WebMy research focus is in the Computational Materials Science (Ph.D., Physics) along with the experience of Exploratory Data Analysis, …
Modeling higher-order lattice anharmonicity
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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 … Web17 research highlights MATERIALS SCIENCE Modeling higher-order lattice anharmonicity Phys. Rev. X 10, 041029 (2024) Terma nductivit (κ) ransport coefficien …
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 … 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
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 ). WebAnharmonicity plays a role in lattice and molecular vibrations, in quantum oscillations, and in acoustics. The atoms in a molecule or a solid vibrate about their equilibrium …
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 …
Web10 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 … does laybuy boost creditWebThe 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 … does laybuy affect credit scoreWeb27 aug. 2024 · Lattice anharmonicity is evidenced by pair distribution function, inelastic neutron scattering and Raman measurements. By separating the effects of thermal … fab south ribbleWeb6 apr. 2024 · anharmonicity universally plays a significant or even dominant role over the third-order anhar- monicity at room temperature, and more so at elevated … fabsouth-steelfabWeb6 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 … fab special educationWeb1 mrt. 2024 · As shown in Ref. [31], high-order lattice anharmonicity can induce high-order phonon-phonon scattering, which provides additional phonon-scattering channels and increases the total phonon ... does layaway build credithttp://site.physics.georgetown.edu/~jkf/publications/anharmonic_prl_96.pdf fabspeed bmc f1 air filters