PINK: physical-informed machine learning for lattice thermal conductivity

Abstract

Lattice thermal conductivity ($\hat{I}{º}_L$) is crucial for efficient thermal management in electronics and energy conversion technologies. Traditional methods for predicting \k{appa}L are often computationally expensive, limiting their scalability for large-scale material screening. Empirical models, such as the Slack model, offer faster alternatives but require time-consuming calculations for key parameters such as sound velocity and the Gruneisen parameter. This work presents a high-throughput framework, physical-informed kappa (PINK), which combines the predictive power of crystal graph convolutional neural networks (CGCNNs) with the physical interpretability of the Slack model to predict \k{appa}L directly from crystallographic information files (CIFs). Unlike previous approaches, PINK enables rapid, batch predictions by extracting material properties such as bulk and shear modulus from CIFs using a well-trained CGCNN model. These properties are then used to compute the necessary parameters for $\hat{I}{º}_L$ calculation through a simplified physical formula. PINK was applied to a dataset of 377,221 stable materials, enabling the efficient identification of promising candidates with ultralow $\hat{I}{º}_L$ values, such as Ag${}_3$Te${}_4$W and Ag${}_3$Te${}_4$Ta. The platform, accessible via a user-friendly interface, offers an unprecedented combination of speed, accuracy, and scalability, significantly accelerating material discovery for thermal management and energy conversion applications.

21 pages, 10 figures