scholarly journals Insights into the thermal conductivity of MOF-5 from first principles

RSC Advances ◽  
2021 ◽  
Vol 11 (58) ◽  
pp. 36928-36933
Author(s):  
Shenglong Zhang ◽  
Jian Liu ◽  
Linhua Liu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Strain Engineering ◽  
First Principles Calculations ◽  
Metal Substitution

The mechanism of thermal transport in MOF-5 and the tailoring strategies of thermal conductivity κ via metal substitution and strain engineering were investigated by first-principles calculations.

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.

Pressure tuning of the thermal conductivity of gallium arsenide from first-principles calculations

2018 ◽  
Vol 20 (48) ◽  
pp. 30331-30339 ◽  
Author(s):  
Zhehao Sun ◽  
Kunpeng Yuan ◽  
Xiaoliang Zhang ◽  
Dawei Tang
Keyword(s):  
Thermal Conductivity ◽  
Gallium Arsenide ◽  
Transport Properties ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculations ◽  
Pressure Tuning ◽  
Thermal Transport Properties

Pressure tuning of the thermal transport properties of gallium arsenide.

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.

scholarly journals First-principles thermal transport in amorphous Ge2Sb2Te5 at the nanoscale

RSC Advances ◽  
2021 ◽  
Vol 11 (18) ◽  
pp. 10747-10752
Author(s):  
Thuy-Quynh Duong ◽  
Assil Bouzid ◽  
Carlo Massobrio ◽  
Guido Ori ◽  
Mauro Boero ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
First Principles Calculations

Thermal conductivity of amorphous Ge2Sb2Te5 at the nanoscale from first-principles calculations.

Anisotropic intrinsic lattice thermal conductivity of borophane from first-principles calculations

2017 ◽  
Vol 19 (4) ◽  
pp. 2843-2849 ◽  
Author(s):  
Gang Liu ◽  
Haifeng Wang ◽  
Yan Gao ◽  
Jian Zhou ◽  
Hui Wang
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Lattice Thermal Conductivity ◽  
Low Frequency ◽  
First Principles Calculations ◽  
Very Low Frequency

The thermal transport of borophane is decided by phonons with very low frequency.

scholarly journals First principles calculations of the structural, electronic, magnetic, and thermodynamic properties of the Nd2MgGe2 and Gd2MgGe2 intermetallic compounds

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
S. Menouer ◽  
O. Miloud Abid ◽  
A. Benzair ◽  
A. Yakoubi ◽  
H. Khachai ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermodynamic Properties ◽  
Ground State ◽  
First Principles ◽  
Essential Role ◽  
Spin Orbit Coupling ◽  
Spin Orbit ◽  
Rare Earth Compounds ◽  
First Principles Calculations ◽  
Antiferromagnetic Ground State

AbstractIn recent years the intermetallic ternary RE2MgGe2 (RE = rare earth) compounds attract interest in a variety of technological areas. We therefore investigate in the present work the structural, electronic, magnetic, and thermodynamic properties of Nd2MgGe2 and Gd2MgGe2. Spin–orbit coupling is found to play an essential role in realizing the antiferromagnetic ground state observed in experiments. Both materials show metallicity and application of a Debye-Slater model demonstrates low thermal conductivity and little effects of the RE atom on the thermodynamic behavior.

scholarly journals Impact of Noble-Gas Filler Atoms on the Lattice Thermal Conductivity of CoSb3 Skutterudites: First-Principles Modelling

2020 ◽  
Author(s):  
Jianqin Tang ◽  
Jonathan Skelton
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Thermal Transport ◽  
Noble Gas ◽  
Detailed Balance ◽  
Resonant Scattering ◽  
Acoustic Mode ◽  
Cage Compounds ◽  
Mode Dispersion ◽  
Group Velocities

We present a systematic first-principles modelling study of the structural dynamics and thermal transport in the CoSb<sub>3</sub> skutterudites with a series of noble-gas filler atoms. A range of analysis techniques are proposed to estimate the filler rattling frequencies, to quantify the separate impacts of filling on the phonon group velocities and lifetimes, and to show how changes to the phonon spectra and interaction strengths lead to suppressed lifetimes. The fillers are found to reduce the thermal conductivity of the CoSb<sub>3</sub> framework by up to 15 % primarily by suppressing the group velocities of low-lying optic modes. Calculations show that the filler rattling frequencies are determined by a detailed balance of increasing atomic mass and stronger interactions with the framework, and are a good predictor of their impact on the heat transport. Lowering the rattling frequency below ~1.5 THz by selecting heavy fillers that interact weakly with the framework is predicted to produce a much larger suppression of the thermal transport, by inducing avoided crossings in the acoustic-mode dispersion and facilitating resonant scattering with a consequent large reduction in the lifetimes. Approximate rattling frequencies determined from the harmonic force constants may therefore provide a useful metric for selecting filler atoms to optimise the thermal transport in skutterudites and other cage compounds such as clathrates.

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

Strain engineering and electric field tunable of the electronic properties of two-dimensional ZnGeN2 monolayer

2021 ◽  
Author(s):  
Thi Nga Do ◽  
Son-Tung Nguyen ◽  
Khang Pham
Keyword(s):  
Electric Field ◽  
Electronic Properties ◽  
First Principles ◽  
Strain Engineering ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Structural And Electronic Properties

In this work, by means of the first-principles calculations, we investigate the structural and electronic properties of a two-dimensional ZnGeN2 monolayer as well as the effects of strains and electric...

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