scholarly journals Study of Lattice Thermal Conductivity of Earth's Lower Mantle Minerals from First-Principles Calculations

2020 ◽  
Vol 30 (2) ◽  
pp. 102-110
Author(s):  
Haruhiko DEKURA
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lower Mantle ◽  
Lattice Thermal Conductivity ◽  
First Principles Calculations ◽  
Mantle Minerals

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.

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 Vibrational and Thermodynamic Properties of Hydrous Iron-Bearing Lowermost Mantle Minerals

Minerals ◽  
2021 ◽  
Vol 11 (8) ◽  
pp. 885
Author(s):  
Jiajun Jiang ◽  
Joshua M. R. Muir ◽  
Feiwu Zhang
Keyword(s):  
Thermodynamic Properties ◽  
First Principles ◽  
High Frequency ◽  
Lower Mantle ◽  
Thermal Structure ◽  
Site Occupancy ◽  
First Principles Calculations ◽  
Mantle Minerals ◽  
High Frequency Vibrations ◽  
Iron Bearing

The vibrational and thermodynamic properties of minerals are key to understanding the phase stability and the thermal structure of the Earth’s mantle. In this study, we modeled hydrous iron-bearing bridgmanite (Brg) and post-perovskite (PPv) with different [Fe3+-H] defect configurations using first-principles calculations combined with quasi-harmonic approximations (QHA). Fe3+-H configurations can be vibrationally stable in Brg and PPv; the site occupancy of this defect will strongly affect its thermodynamic properties and particularly its response to pressure. The presence of Fe3+-H introduces distinctive high-frequency vibrations to the crystal. The frequency of these peaks is configuration dependence. Of the two defect configurations, [FeSi′+OH·] makes large effects on the thermodynamic properties of Brg and PPv, whereas [VMg″+FeMg·+OH·] has negligible effects. With an expected lower mantle water concentrations of <1000 wt. ppm the effect of Fe3+-H clusters on properties such as heat capacity and thermal expansion is negligible, but the effect on the Grüneisen parameter γ can be significant (~1.2%). This may imply that even a small amount of water may affect the anharmonicity of Fe3+-bearing MgSiO3 in lower mantle conditions and that when calculating the adiabaticity of the mantle, water concentrations need to be considered.

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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