Materials Informatics for Heat Transfer: Recent Progresses and Perspectives

Abstract

With the advances in materials and integration of electronics and thermoelectrics, the demand for novel crystalline materials with ultimate high/low thermal conductivity is increasing. However, search for optimal thermal materials is challenge due to the tremendous degrees of freedom in the composition and structure of crystal compounds and nanostructures, and thus empirical search would be exhausting. Materials informatics, which combines the simulation/experiment with machine learning, is now gaining great attention as a tool to accelerate the search of novel thermal materials. In this review, we discuss recent progress in developing materials informatics for heat transport: the exploration of crystals with high/low thermal conductivity via high-throughput screening, and nanostructure design for high/low thermal conductance using the Bayesian optimization and Monte Carlo tree search. The progresses show that the materials informatics method are useful for designing thermal functional materials. We end by addressing the remaining issues and challenges for further development.

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• Quantum ESPRESSO: a modular and open-source software project for quantum simulations of materials
• Distribution of phonon lifetime in Brillouin zone
• Quantum thermal transport in nanostructures
• Designing nanostructures for interfacial phonon transport via Bayesian optimization
• Thermal boundary conductance across rough interfaces probed by molecular dynamics
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Cited by in corpus (5)

• Machine Learning for Predicting Thermal Transport Properties of Solids
• Enhancing thermoelectric properties of isotope graphene nanoribbons via machine learning guided manipulation of disordered antidots and interfaces
• Machine learning analysis of tunnel magnetoresistance of magnetic tunnel junctions with disordered MgAl2O4
• Designing thermal radiation metamaterials via hybrid adversarial autoencoder and Bayesian optimization
• Thermal conductivity of one-dimensional carbon-boron nitride van der Waals heterostructure: A molecular dynamics study