82 citations · 174 across the 6 of their papers we have counts for
6 papers
Quantum-corrected thickness-dependent thermal conductivity in amorphous silicon predicted by machine-learning molecular dynamics simulations
Yanzhou Wang, Zheyong Fan, Ping Qian +2
Amorphous silicon (a-Si) is an important thermal-management material and also serves as an ideal playground for studying heat transport in strongly disordered materials. Theoretica…
Heat transport across graphene/hexagonal-BN tilted grain boundaries from phase-field crystal model and molecular dynamics simulations
Haikuan Dong, Petri Hirvonen, Zheyong Fan +3
We study the interfacial thermal conductance of grain boundaries (GBs) between monolayer graphene and hexagonal boron nitride (h-BN) sheets using a combined atomistic approach. Fir…
Structure and Pore Size Distribution in Nanoporous Carbon
Yanzhou Wang, Zheyong Fan, Ping Qian +2
We study the structural and mechanical properties of nanoporous (NP) carbon materials by extensive atomistic machine-learning (ML) driven molecular dynamics (MD) simulations. To th…
Interpretation of apparent thermal conductivity in finite systems from equilibrium molecular dynamics simulations
Haikuan Dong, Shiyun Xiong, Zheyong Fan +3
We propose a way to properly interpret the apparent thermal conductivity obtained for finite systems using equilibrium molecular dynamics simulations (EMD) with fixed or open bound…
Thermal conductivity reduction in carbon nanotube by fullerene encapsulation: A molecular dynamics study
Haikuan Dong, Zheyong Fan, Ping Qian +2
Single-walled carbon nanotubes (SWCNTs) in their pristine form have high thermal conductivity whose further improvement has attracted a lot of interest. Some theoretical studies ha…
A minimal Tersoff potential for diamond silicon with improved descriptions of elastic and phonon transport properties
Zheyong Fan, Yanzhou Wang, Xiaokun Gu +3
Silicon is an important material and many empirical interatomic potentials have been developed for atomistic simulations of it. Among them, the Tersoff potential and its variants a…