无机材料学报2026，Vol.41Issue(5)：545-560,16.DOI:10.15541/jim20250342
理论计算在高熵陶瓷领域的研究进展
Research Progress on Theoretical Calculation in the Field of High-entropy Ceramics
摘要
Abstract
High-entropy ceramic(HEC)demonstrates exceptional thermal and mechanical properties,along with outstanding chemical stability,which can be attributed to their high entropy,lattice distortion,sluggish diffusion,and cocktail effects.However,the expansive compositional and structural space associated with HEC renders traditional trial-and-error methods time-consuming,costly and inadequate for investigation of complex systems.Thus,theoretical calculation has become an indispensable tool for addressing these challenges.To outline recent advances in theoretical calculation for HEC,this article focuses on prevalent calculation methods,including first-principles calculations,molecular dynamics,machine learning,and calculation of phase diagrams.Additionally,it discusses research paradigms such as high-throughput computing and performance descriptors,providing a comprehensive overview of their key roles and specific applications in HEC.The article first outlines fundamental characteristics and core effects of HEC,then turns to critically examine theoretical basis of these calculation methods,elaborating on their applications through specific examples in composition design,property prediction,microstructural parsing,and phase stability assessment.Finally,this paper summarizes the major challenges encountered in theoretical calculations in the study of multi-component systems,such as the scarcity of high-quality datasets and the ambiguity of structure-property relationships.It concludes with a forward-looking outlook on the development directions in this field,including data-driven design,cross-scale correlation,and extreme environment simulation.关键词
高熵陶瓷/理论计算/第一性原理/多尺度模拟/机器学习/综述Key words
high-entropy ceramic/theoretical calculation/first principles/multiscale simulation/machine learning/review分类
通用工业技术引用本文复制引用
解陈一,缪花明,张蔚然,刘荣军,王衍飞,李端..理论计算在高熵陶瓷领域的研究进展[J].无机材料学报,2026,41(5):545-560,16.基金项目
国家自然科学基金联合基金项目(U2241239)National Natural Science Foundation of China(U2241239) （U2241239）
