Vibrational hierarchy leads to dual-phonon transport in low thermal conductivity crystals
Many low-thermal-conductivity (κ L) crystals show intriguing temperature (T) dependence of
κ L: κ L∝ T− 1 (crystal-like) at intermediate temperatures whereas weak T-dependence …
κ L: κ L∝ T− 1 (crystal-like) at intermediate temperatures whereas weak T-dependence …
The effect of Janus asymmetry on thermal transport in SnSSe
Several ternary “Janus” metal dichalcogenides such as {Mo, Zr, Pt}-SSe have emerged as
candidates with significant potential for optoelectronic, piezoelectric, and thermoelectric …
candidates with significant potential for optoelectronic, piezoelectric, and thermoelectric …
Comparing the performance of LDA and GGA functionals in predicting the lattice thermal conductivity of III-V semiconductor materials in the zincblende structure: The …
M Arrigoni, GKH Madsen - Computational Materials Science, 2019 - Elsevier
In this contribution we assess the performance of two different exchange-correlation
functionals in the first-principles prediction of the lattice thermal conductivity of bulk …
functionals in the first-principles prediction of the lattice thermal conductivity of bulk …
First-principles quantitative prediction of the lattice thermal conductivity in random semiconductor alloys: The role of force-constant disorder
The standard theoretical understanding of the lattice thermal conductivity κ ℓ of
semiconductor alloys assumes that mass disorder is the most important source of phonon …
semiconductor alloys assumes that mass disorder is the most important source of phonon …
Combined treatment of phonon scattering by electrons and point defects explains the thermal conductivity reduction in highly-doped Si
The mechanisms causing the reduction in lattice thermal conductivity in highly P-and B-
doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by …
doped Si are looked into in detail. Scattering rates of phonons by point defects, as well as by …
Efficient construction of linear models in materials modeling and applications to force constant expansions
Linear models, such as force constant (FC) and cluster expansions, play a key role in
physics and materials science. While they can in principle be parametrized using regression …
physics and materials science. While they can in principle be parametrized using regression …
Thermal conductivity reduction in highly-doped cubic SiC by phonon-defect and phonon-electron scattering
We calculate the thermal conductivity (κ) of highly N-and B-doped cubic silicon carbide (SiC)
with defect concentrations (C def) from 10 16 to 10 21 cm− 3 and compare the relative …
with defect concentrations (C def) from 10 16 to 10 21 cm− 3 and compare the relative …
Effective dynamics in lattices with random mass perturbations
We consider a one-dimensional mono-atomic lattice with random perturbations of masses
spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest …
spread over a finite number of particles. Assuming Newtonian dynamics and linear nearest …
Ab initio lattice thermal conductivity of bulk and thin-film α-Al2O3
The thermal conductivities (κ) of bulk and thin-film α-Al2O3 are calculated from first
principles using both the local density approximation (LDA) and the generalized gradient …
principles using both the local density approximation (LDA) and the generalized gradient …
Unusual temperature dependence of thermal conductivity due to phonon resonance scattering by point defects in cubic BN
Phonon resonance scattering caused by point defects has long been believed to be able to
induce an abnormal temperature dependence of thermal conductivity κ that significantly …
induce an abnormal temperature dependence of thermal conductivity κ that significantly …