材料工程2024，Vol.52Issue(4)：192-199,8.DOI:10.11868/j.issn.1001-4381.2023.000324
CoxBy合金力学性能、热学性质及电子性质的第一性原理研究
Mechanical,thermal and electronic properties of CoxBy alloys:a first-principles study
摘要
Abstract
CoxBy alloy with high hardness and high melting point has wide range of applications in many fields because of its stable chemical property,high strength,and good thermal stability.In this work,the thermodynamic and electrical properties of five CoxBy alloys(CoB,Co2B,Co3B,Co23B6 and Co5B16),were studied and compared based on a first-principles approach.The elastic constant and related mechanical property of the binary alloys were calculated by using the energy-strain method,and the thermodynamic properties such as the Debye temperature(ΘD)and the coefficient of thermal expansion(α)within a finite temperature were calculated based on the quasi-simple harmonic Debye model.By comparing the mechanical parameters of the binary alloys,it is found that the comprehensive mechanical property of the CoB alloy is the best among the studied alloys;the state density mapping indicates that all five CoxBy alloys have good metallicity and electrical conductivity,and have some potential applications in the field of electrode materials.In Co3B and Co23B6 alloys,there is a resonance peak between the d electron orbital of Co atom and the p electron orbital of B atom,indicating that there is a significant chemical bond between Co—B.The study complements the gap of thermomechanical property parameters of CoxBy binary alloys and provides a theoretical reference for the design and application of Co based or Co—B binary alloy materials.关键词
CoxBy合金/热力学性质/电子性质/第一原理计算Key words
CoxBy alloy/thermodynamic property/electronic property/first-principles calculation分类
通用工业技术引用本文复制引用
金格,吴尉,李姗玲,陈璐,史俊勤,贺一轩,范晓丽..CoxBy合金力学性能、热学性质及电子性质的第一性原理研究[J].材料工程,2024,52(4):192-199,8.基金项目
国家自然科学基金项目(52104386) （52104386）
