scholarly journals First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder

2018 ◽  
Vol 98 (11) ◽  
Author(s):  
Marco Arrigoni ◽  
Jesús Carrete ◽  
Natalio Mingo ◽  
Georg K. H. Madsen
Keyword(s):  
Thermal Conductivity ◽  
Force Constant ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Quantitative Prediction ◽  
Semiconductor Alloys

scholarly journals Lattice thermal conductivity ofTixZryHf1−x−yNiSnhalf-Heusler alloys calculated from first principles: Key role of nature of phonon modes

2017 ◽  
Vol 95 (4) ◽  
Author(s):  
Simen N. H. Eliassen ◽  
Ankita Katre ◽  
Georg K. H. Madsen ◽  
Clas Persson ◽  
Ole Martin Løvvik ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Heusler Alloys ◽  
Phonon Modes

Lattice Thermal Conductivity Modelling of a Diatomic Nanoscale Material

2020 ◽  
Vol 10 (5) ◽  
pp. 602-609
Author(s):  
Adil H. Awad
Keyword(s):  
Thermal Conductivity ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Correction Term ◽  
Nanoscale Material ◽  
New Approach ◽  
Two Samples ◽  
Conductivity Modelling ◽  
Callaway Model

Introduction: A new approach for expressing the lattice thermal conductivity of diatomic nanoscale materials is developed. Methods: The lattice thermal conductivity of two samples of GaAs nanobeam at 4-100K is calculated on the basis of monatomic dispersion relation. Phonons are scattered by nanobeam boundaries, point defects and other phonons via normal and Umklapp processes. Methods: A comparative study of the results of the present analysis and those obtained using Callaway formula is performed. We clearly demonstrate the importance of the utilised scattering mechanisms in lattice thermal conductivity by addressing the separate role of the phonon scattering relaxation rate. The formulas derived from the correction term are also presented, and their difference from Callaway model is evident. Furthermore their percentage contribution is sufficiently small to be neglected in calculating lattice thermal conductivity. Conclusion: Our model is successfully used to correlate the predicted lattice thermal conductivity with that of the experimental observation.

scholarly journals First-principles predictions of low lattice thermal conductivity and high thermoelectric performance of AZnSb (A = Rb, Cs)

RSC Advances ◽  
2021 ◽  
Vol 11 (25) ◽  
pp. 15486-15496
Author(s):  
Enamul Haque
Keyword(s):  
Thermal Conductivity ◽  
Debye Temperature ◽  
Layered Structure ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Phonon Scattering ◽  
Thermoelectric Performance

The layered structure, and presence of heavier elements Rb/Cs and Sb induce high anharmonicity, low Debye temperature, intense phonon scattering, and hence, low lattice thermal conductivity.

Metal phosphide CuP2 as a promising thermoelectric material: an insight from first-principles study

2021 ◽  
Author(s):  
Un-Gi Jong ◽  
Chol-Hyok Ri ◽  
Chol-Jin Pak ◽  
Chol-Hyok Kim ◽  
Stefaan Cottenier ◽  
...  
Keyword(s):  
Thermal Conductivity ◽  
Thermoelectric Material ◽  
Thermoelectric Materials ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Metal Phosphide ◽  
First Principles Study ◽  
Metal Phosphides ◽  
Large Lattice

In the search for better thermoelectric materials, metal phosphides have not been considered to be viable candidates so far, due to their large lattice thermal conductivity. Here we study thermoelectric...

scholarly journals Ultralow lattice thermal conductivity and high thermoelectric performance of monolayer KCuTe: a first principles study

RSC Advances ◽  
2019 ◽  
Vol 9 (62) ◽  
pp. 36301-36307 ◽  
Author(s):  
Jinjie Gu ◽  
Lirong Huang ◽  
Shengzong Liu
Keyword(s):  
Thermal Conductivity ◽  
First Principles ◽  
Lattice Thermal Conductivity ◽  
Thermoelectric Performance ◽  
First Principles Study ◽  
First Time

The excellent thermoelectric performance of monolayer KCuTe is discovered by first-principles study for the first time.

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