Challenges Reconciling Theory and Experiments in the Prediction of Lattice Thermal Conductivity: The Case of Cu-Based Sulvanites.

ABSTRACT: The exploration of large chemical spaces in search of new thermoelectric materials requires the integration of experiments, theory, simulations, and data science. The development of high-throughput strategies that combine DFT calculations with machine learning has emerged as a powerful approach to discovering new materials. However, experimental validation is crucial to confirm the accuracy of these workflows. This validation becomes especially important in understanding the transport properties that govern the thermoelectric performance of materials since they are highly influenced by synthetic, processing, and operating conditions. In this work, we explore the thermal conductivity of Cu-based sulvanites by using a combination of theoretical and experimental methods. Previous discrepancie

SUBMITTER: Caro-Campos I 

PROVIDER: S-EPMC11428157 | biostudies-literature | 2024 Sep

REPOSITORIES: biostudies-literature