Study of lattice vibration and thermal conductivity of BiCuSeO from first-principles calculations

2015 ◽  
Vol 1735 ◽  
Author(s):  
Jingxuan Ding ◽  
Ben Xu ◽  
Yuanhua Lin
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Lattice Vibration ◽  
Harmonic Approximation ◽  
Calculated Data ◽  
First Principles Calculations ◽  
Interlayer Interaction ◽  
Anharmonic Vibration ◽  
Good Agreement

ABSTRACTThe BiCuSeO has been proved to be one of the best oxide-based thermoelectric materials in recent years. Its electric properties have been widely studied, yet the lattice thermal conductivity was only discussed roughly. Our investigation suggests that the anharmonic vibration and the interlayer-interaction plays the crucial role in reducing the intrinsic lattice thermal conductivity. The thermal conductivity has been calculated based on quasi-harmonic approximation and detailed contribution have been discussed. The calculated data have good agreement with the experimental data.

scholarly journals Ultralow and anisotropic thermal conductivity in semiconductor As2Se3

2018 ◽  
Vol 20 (3) ◽  
pp. 1809-1816 ◽  
Author(s):  
Robert L. González-Romero ◽  
Alex Antonelli ◽  
Anderson S. Chaves ◽  
Juan J. Meléndez
Keyword(s):  
Thermal Conductivity ◽  
Density Functional Theory ◽  
First Principles ◽  
Density Functional ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Functional Theory ◽  
Anisotropic Thermal Conductivity

An ultralow lattice thermal conductivity of 0.14 W m−1 K−1 along the b⃑ axis of As2Se3 single crystals was obtained at 300 K by first-principles calculations involving density functional theory and the resolution of the Boltzmann transport equation.

Strain engineering of phonon thermal transport properties in monolayer 2H-MoTe2

2017 ◽  
Vol 19 (47) ◽  
pp. 32072-32078 ◽  
Author(s):  
Aamir Shafique ◽  
Young-Han Shin
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Phonon Group Velocity ◽  
Phonon Lifetime ◽  
Phonon Properties

The effect of strain on the phonon properties such as phonon group velocity, phonon anharmonicity, phonon lifetime, and lattice thermal conductivity of monolayer 2H-MoTe2is studied by solving the Boltzmann transport equation based on first principles calculations.

The structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al–Zr system by first-principles calculations

2010 ◽  
Vol 25 (9) ◽  
pp. 1689-1694 ◽  
Author(s):  
Hui Zhang ◽  
Shaoqing Wang
Keyword(s):  
Solid State ◽  
Phase Transformations ◽  
High Temperatures ◽  
First Principles ◽  
Lattice Vibration ◽  
Enthalpies Of Formation ◽  
Phase Transformation Temperature ◽  
First Principles Calculations ◽  
Experimental Phase Diagram ◽  
Good Agreement

We investigated the structural stabilities of the intermetallics and the solid-state phase transformations induced by lattice vibration effects in the Al–Zr system by first-principles calculations. The calculated lattice parameters of all the phases and the phonon dispersion relations for pure Al and Zr are in good agreement with the experimental data. AlZr(oC8), Al4Zr5 (hP18), and Al3Zr5 (tI32) are predicted to be the high-temperature phases. To study the structural stabilities at high temperatures, the thermodynamic properties of the intermetallics are calculated via the linear response approach within the harmonic approximation. Thanks to the calculated enthalpies of formation at high temperatures, Al3Zr5 is predicted to be stabilized above 1163 K with respect to AlZr2 and Al2Zr3, in good agreement with the phase transformation temperature (1273 K) in the experimental phase diagram.

Disparate strain response of the thermal transport properties of bilayer penta-graphene as compared to that of monolayer penta-graphene

2019 ◽  
Vol 21 (28) ◽  
pp. 15647-15655 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Guangzhao Qin ◽  
Xiaojing Gong ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Equation ◽  
First Principles ◽  
Room Temperature ◽  
Lattice Thermal Conductivity ◽  
Boltzmann Transport Equation ◽  
Strain Response ◽  
First Principles Calculations ◽  
Boltzmann Transport ◽  
Strain Modulation

In this study, strain modulation of the lattice thermal conductivity of monolayer and bilayer penta-graphene (PG) at room temperature was investigated using first-principles calculations combined with the phonon Boltzmann transport equation.

scholarly journals First-Principles Calculations of Shocked Fluid Helium in Partially Ionized Region

2012 ◽  
Vol 12 (4) ◽  
pp. 1121-1128 ◽  
Author(s):  
Cong Wang ◽  
Xian-Tu He ◽  
Ping Zhang
Keyword(s):  
Equation Of State ◽  
First Principles ◽  
Calculated Data ◽  
Molecular Dynamic Simulations ◽  
First Principles Calculations ◽  
Dynamic Simulations ◽  
Gas Gun ◽  
Atomic Ionization ◽  
Simulation Results ◽  
Good Agreement

AbstractQuantum molecular dynamic simulations have been employed to study the equation of state (EOS) of fluid helium under shock compressions. The principal Hugoniot is determined from EOS, where corrections from atomic ionization are added onto the calculated data. Our simulation results indicate that principal Hugoniot shows good agreement with gas gun and laser driven experiments, and maximum compression ratio of 5.16 is reached at 106 GPa.

First-principles calculations of thermal transport properties in MoS2/MoSe2 bilayer heterostructure

2019 ◽  
Vol 21 (20) ◽  
pp. 10442-10448 ◽  
Author(s):  
Jiang-Jiang Ma ◽  
Jing-Jing Zheng ◽  
Xue-Liang Zhu ◽  
Peng-Fei Liu ◽  
Wei-Dong Li ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Van Der Waals ◽  
Van Der Waals Interaction ◽  
First Principles Calculations ◽  
Thermal Transport Properties

The van der Waals interaction in a MoS2/MoSe2 bilayer heterostructure has a significant effect on its lattice thermal conductivity.

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