Publications by authors named "Jizheng Duan"
Phys Chem Chem Phys
September 2024
Article Synopsis
- - The research investigates how vacancy defects influence the thermal conductivity of the ternary alloy BaAgBi using advanced molecular dynamics simulations and deep neural network potentials.
- - Validation of the neural network potential shows it accurately predicts key thermal properties by comparing results with established density functional theory calculations.
- - Findings indicate that Ba vacancies significantly reduce thermal conductivity due to strong phonon scattering effects, and their high energy barrier means they are unlikely to move at room temperature.
