Progress in Application of Materials Intelligent Calculation in the Design of Multi-principal Component Ultra-high Temperature Ceramics
Inspired by the design principles of high-entropy alloys,high-entropy carbides have been developed,emerging as innovative ultra-high-temperature ceramic materials featuring a distinctive array of properties,consisting in high hardness,low thermal conductivity,elevated melting point,superior strength,and exceptional radiation resistance.The outstanding physical properties of high-entropy carbides make them promising candidates for a broad range of applications in extreme service environ-ments,such as advanced turbine engines,nuclear reactors,and hypersonic aircraft.These excellent physical properties arise from such factors as the complex elemental composition,long-range disordered atomic structure,lattice distortions,and enhanced phonon scattering due to vacancy defects.However,the complex candidate compositions and wide variations in the elemental con-tent of high-entropy carbides pose a challenge in rapidly identifying compositional ranges that achieve the desired properties using traditional trial-and-error methods.This article reviews the applications of first-principles calculations and machine learning in the context of high-entropy carbides.It particularly emphasizes the research progress in high-throughput calculations and machine learning for predicting phase stability,mechanical properties,and thermodynamic performance of high-entropy carbides.Finally,the article provides a perspective on the further development of material computations in the realm of ultra-high-temperature ce-ramics based on high-entropy carbides.