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 …
Thermal Conductivity Predictions with Foundation Atomistic Models
Advances in machine learning have led to the development of foundation models for
atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces …
atomistic materials chemistry, enabling quantum-accurate descriptions of interatomic forces …
First-principles characterization of thermal conductivity in -based alloys
Alloys based on lanthanum phosphate (La PO 4) are often employed as thermal barrier
coatings, due to their low thermal conductivity and structural stability over a wide …
coatings, due to their low thermal conductivity and structural stability over a wide …
Infrared spectra in amorphous alumina: A combined ab initio and experimental study
We present a combined study based on the experimental measurements of an infrared (IR)
dielectric function and first-principles calculations of IR spectra and the vibrational density of …
dielectric function and first-principles calculations of IR spectra and the vibrational density of …
Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics
Disordered forms of carbon are an important class of materials for applications such as
thermal management. However, a comprehensive theoretical understanding of the structural …
thermal management. However, a comprehensive theoretical understanding of the structural …
Lattice distortion leads to glassy thermal transport in crystalline CsBiICl
The glassy thermal conductivities observed in crystalline inorganic perovskites such as Cs $
_3 $ Bi $ _2 $ I $ _6 $ Cl $ _3 $ is perplexing and lacking theoretical explanations. Here, we …
_3 $ Bi $ _2 $ I $ _6 $ Cl $ _3 $ is perplexing and lacking theoretical explanations. Here, we …
Bond-Network Entropy Governs Heat Transport in Coordination-Disordered Solids
Understanding how the vibrational and thermal properties of solids are influenced by
atomistic structural disorder is of fundamental scientific interest, and paramount to designing …
atomistic structural disorder is of fundamental scientific interest, and paramount to designing …
Defect-tolerant electron and defect-sensitive phonon transport in quasi-2D conjugated coordination polymers
Thermoelectric materials, enabling direct waste-heat to electricity conversion, need to be
highly electrically conducting while simultaneously thermally insulating. This is …
highly electrically conducting while simultaneously thermally insulating. This is …
Temperature-invariant heat conductivity from compensating crystalline and glassy transport: from the Steinbach meteorite to furnace bricks
The thermal conductivities of crystals and glasses vary strongly and with opposite trends
upon heating, decreasing in crystals and increasing in glasses. Here, we show--both with …
upon heating, decreasing in crystals and increasing in glasses. Here, we show--both with …