Strong scattering from low-frequency rattling modes results in low thermal conductivity in antimonide clathrate compounds
Recent discoveries of materials with ultralow thermal conductivity open a pathway to
significant developments in the field of thermoelectricity. Here, we conduct a comparative …
significant developments in the field of thermoelectricity. Here, we conduct a comparative …
A deep neural network potential model for theoretically predicting thermal transport, mechanical properties of multi-layered graphitic carbon nitride with molecular …
H Li, L Wu, C Xia, S Huang, M Ni, C Huang… - … Communications in Heat …, 2025 - Elsevier
Graphitic carbon nitride () as a kind of important 2D materials, shows great potential
applications as electric and photoelectric devices. However, most reported works mainly …
applications as electric and photoelectric devices. However, most reported works mainly …
Understanding phonon transport properties using classical molecular dynamics simulations
Predictive modeling of the phonon/thermal transport properties of materials is vital to rational
design for a diverse spectrum of engineering applications. Classical Molecular Dynamics …
design for a diverse spectrum of engineering applications. Classical Molecular Dynamics …
Anomalous mechanical behavior of nanocrystalline binary alloys under extreme conditions
Fundamentally, material flow stress increases exponentially at deformation rates exceeding,
typically,~ 103 s− 1, resulting in brittle failure. The origin of such behavior derives from the …
typically,~ 103 s− 1, resulting in brittle failure. The origin of such behavior derives from the …
From thermoelectric bulk to nanomaterials: Current progress for Bi2Te3 and CoSb3
N Peranio, O Eibl, S Bäßler, K Nielsch… - … status solidi (a), 2016 - Wiley Online Library
Bi2Te3 and CoSb3 based nanomaterials were synthesized and their thermoelectric,
structural, and vibrational properties analyzed to assess and reduce ZT‐limiting …
structural, and vibrational properties analyzed to assess and reduce ZT‐limiting …
Ab initio calculation of the spin lattice relaxation time for nitrogen-vacancy centers in diamond
We investigate the fundamental mechanism of spin-phonon coupling in the negatively
charged nitrogen-vacancy center (NV−) in diamond in order to calculate the spin lattice …
charged nitrogen-vacancy center (NV−) in diamond in order to calculate the spin lattice …
Resonant Bonding, Multiband Thermoelectric Transport, and Native Defects in n-Type BaBiTe3–xSex (x = 0, 0.05, and 0.1)
The unique crystal structure of BaBiTe3 containing Te··· Te resonant bonds and its narrow
band gap motivated the systematic study of the thermoelectric transport properties of …
band gap motivated the systematic study of the thermoelectric transport properties of …
Mechanical and thermal conductivity properties of BiSbTe nanofilms using molecular dynamics
In this decade, Bi x Sb 2-x Te 3 of Bi 2 Te 3-based thermoelectric (TE) materials has been
proven effective in improving the TE properties and figure of merit (ZT) at room temperature …
proven effective in improving the TE properties and figure of merit (ZT) at room temperature …
Anomalous Behavior of the Elastic and Optical Properties in Bi1.5Sb0.5Te1.8Se1.2 Topological Insulator Induced by Point Defects
IV Zhevstovskikh, YS Ponosov, SG Titova… - … status solidi (b), 2018 - Wiley Online Library
The experimental evidence of the defects influence on the optical and elastic properties of
single crystal Bi1. 5Sb0. 5Te1. 8Se1. 2 has been reported. The extra vibrational excitation is …
single crystal Bi1. 5Sb0. 5Te1. 8Se1. 2 has been reported. The extra vibrational excitation is …
Origin of ultra-low thermal conductivity in unconventional clathrates: Strong scattering from extremely low-frequency rattling modes
Recent discoveries of materials with ultra-low thermal conductivity open a pathway to
significant developments in the field of thermoelectricity. Here, we conduct a comparative …
significant developments in the field of thermoelectricity. Here, we conduct a comparative …