scholarly journals Efficient Calculation of the Lattice Thermal Conductivity by Atomistic Simulations with Ab Initio Accuracy

2021 ◽  
pp. 2100217
Author(s):  
Joakim Brorsson ◽  
Arsalan Hashemi ◽  
Zheyong Fan ◽  
Erik Fransson ◽  
Fredrik Eriksson ◽  
...  
2014 ◽  
Vol 16 (48) ◽  
pp. 27119-27133 ◽  
Author(s):  
Michael Marek Koza ◽  
Andreas Leithe-Jasper ◽  
Erik Sischka ◽  
Walter Schnelle ◽  
Horst Borrmann ◽  
...  

Neutron spectroscopy andab initiocalculations indicate the apparent glass-like lattice thermal conductivityκlof the nano-cage compound ScV2Al20as an effect of phonon renormalization predetermined by the crystal’s ground state properties.


2012 ◽  
Vol 14 (47) ◽  
pp. 16209 ◽  
Author(s):  
Yuping He ◽  
Ivana Savić ◽  
Davide Donadio ◽  
Giulia Galli

Author(s):  
Yu Gan ◽  
Yongda Huang ◽  
Naihua Miao ◽  
Jian Zhou ◽  
Zhimei Sun

Crystalline solids with ultralow thermal conductivity are paramount for the development of thermoelectric materials and thermal barrier coatings for efficient thermal energy management. Here, by high-throughput ab initio calculations, we...


2018 ◽  
Vol 8 (03) ◽  
pp. 1119-1123 ◽  
Author(s):  
Bonny Dongre ◽  
Jesús Carrete ◽  
Natalio Mingo ◽  
Georg K.H. Madsen

Abstract


2020 ◽  
Vol 8 (32) ◽  
pp. 16405-16420 ◽  
Author(s):  
Warda Rahim ◽  
Jonathan M. Skelton ◽  
David O. Scanlon

Using ab initio methods, we predict α-Bi2Sn2O7 to have an ultra-low lattice thermal conductivity at room temperature due to the high density of phonon scattering events, which makes it a potential earth-abundant n-type low temperature thermoelectric.


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