高熵碳化物陶瓷第一性原理计算研究进展与展望  

Progress and Prospect of the First-principles Calculations of High Entropy Carbide Ceramics

作　　者：郑博远 吴一栋 惠希东[1] ZHENG Boyuan;WU Yidong;HUI Xidong(State Key Laboratory for Advanced Metals and Materials,University of Science and Technology Beijing,Beijing 100083,China)

机构地区：[1]北京科技大学新金属材料国家重点实验室,北京100083

出　　处：《智能安全》2024年第2期87-95,共9页Artificial Intelligence Security

摘　　要：过渡族难熔金属元素和碳组成的高熵碳化物陶瓷因具有优异的耐高温性能,在高熵材料领域引起了关注。由于涉及复杂的成分范围和服役环境,利用传统试错法研发高熵碳化物陶瓷周期长且成本高,而采用第一性原理计算方法可以准确高效地预测高熵碳化物陶瓷的相稳定性、弹性性能、电子结构和热力学等性质。本文对第一性原理计算方法进行了简述,并对第一性原理计算在高熵碳化物陶瓷研究中的应用成果进行了综述,最后展望了第一性原理计算在高熵碳化物陶瓷领域的发展方向。Owing to their excellent high temperature resistance,high entropy carbide ceramics which are composed of transition refractory metal elements and carbon have become the focus in the field of high entropy materials.Due to the complex composition range and service environment involved,the development of high-entropy carbide ceramics relying on classical trial and error method usually take a long period and high cost.By using the first principles calculation,the phase forming ability and stability,crystal and electronic structure,elastic and thermodynamic properties of high entropy carbide ceramics can be accurately and efficiently predicted.In this research,the first principles calculation method was briefly introduced,and then the typical application results of first principles calculation in the research of high entropy carbide ceramics were reviewed.Finally,the application of the first principles calculation for the field of high entropy carbide ceramics was prospected.

关 键 词：高熵碳化物陶瓷 第一性原理计算 相稳定性 弹性性能 热力学性质 

分 类 号：TP174.1[自动化与计算机技术—控制理论与控制工程]