中国有色金属学报(英文版)
Transactions of Nonferrous Metals Society of China
| Vol. 36 No. 1 January 2026 |
（a Nano and Heterogeneous Materials Center, School of Materials Science and Engineering, Nanjing University of Science and Technology, Nanjing 210094, China;
b State Key Laboratory of Rare Earth Resource Utilization, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;
c School of Materials Science and Engineering, Hohai University, Changzhou 213022, China）
Abstract:The composition-property relationship of 18 quaternary high entropy diborides (HEBs) consisting of boron and IVB, VB and VIB transition metals (TM) was investigated using first-principles calculations. A valence electron concentration-relative electronegativity (VEC-REN) composite descriptor was developed to effectively predict the mechanical properties of HEBs. The results demonstrate that with a fixed VEC, the rise of the REN makes HEBs harder but more brittle when the electronegativity of doped TM atoms is lower than that of boron atoms. However, HEBs become softer and more ductile as REN increases if the doped TM atoms have higher electronegativity than boron atoms. The VEC-REN composite descriptor can accurately classify and predict the mechanical properties of HEBs with different components, which provides important theoretical guidance for the rapid design and development of novel high-entropy ceramic materials.
Key words: first-principles; high-entropy diborides; valence electron concentration; relative electronegativity; mechanical properties
