12 papers
Janus-induced atomic reconstruction amplifies twist-angle modulation of interlayer thermal transport in moiré bilayers
Bin Xu, Rulei Guo, Jie Sun +8
In two-dimensional moiré bilayers, atomic reconstruction, the spontaneous structural relaxation toward energy-minimizing stacking registries in the near-commensurate regime, can s…
Fast and Accurate Prediction of Lattice Thermal Conductivity via Machine Learning Surrogates
Zeyu Wang, Shuya Yamazaki, Martin Hoffmann Petersen +11
The appearance of generative models has opened vast chemical spaces in the design of functional materials. Although machine learning interatomic potentials (MLIPs) have substantial…
Database and deep-learning scalability of anharmonic phonon properties by automated brute-force first-principles calculations
Masato Ohnishi, Tianqi Deng, Pol Torres +16
Understanding the anharmonic phonon properties of crystal compounds -- such as phonon lifetimes and thermal conductivities -- is essential for investigating and optimizing their th…
Omics-scale polymer computational database transferable to real-world artificial intelligence applications
Ryo Yoshida, Yoshihiro Hayashi, Hidemine Furuya +103
Developing large-scale foundational datasets is a critical milestone in advancing artificial intelligence (AI)-driven scientific innovation. However, unlike AI-mature fields such a…
Non-equilibrium Magnon Engineering Enabling Significant Thermal Transport Modulation
Takamasa Hirai, Toshiaki Morita, Subrata Biswas +13
Thermal conductivity, a fundamental parameter characterizing thermal transport in solids, is typically determined by electron and phonon transport. Although other transport propert…
Suppression of Thin-Film Thermal Conductivity due to Surface Roughness
Michimasa Morita, Junichiro Shiomi
Understanding thermal transport in silicon nanostructures is crucial for effective thermal management in semiconductor devices. In such nanostructures, boundary scattering can sign…