钢中NbC夹杂粒子表面性质的第一性原理  

First principles of surface properties of NbC inclusion particles in steel

作　　者：陈伟 李云阔 李耀 武英举 梅国宏 陈颖 张庆军 Chen Wei;Li Yunkuo;Li Yao;Wu Yingju;Mei Guohong;Chen Ying;Zhang Qingjun(School of Metallurgy and Energy,North China University of Science and Technology,Tangshan 063210,China;Hebei Province High Quality Steel Continuous Casting Engineering Technology Research Center,Tangshan 063000,China;Comprehensive Testing and Analyzing Center,North China University of Science and Technology,Tangshan 063210,China;State Key Laboratory of Metastable Materials Science and Technology,Yanshan University,Qinhuangdao 066004,China)

机构地区：[1]华北理工大学冶金与能源学院,河北唐山063210 [2]河北省高品质钢连铸工程技术研究中心,河北唐山063000 [3]华北理工大学综合测试分析中心,河北唐山063210 [4]燕山大学亚稳材料制备技术与科学国家重点实验室,河北秦皇岛066004

出　　处：《材料与冶金学报》2022年第6期421-427,共7页Journal of Materials and Metallurgy

基　　金：国家自然科学基金项目(51874137);国家自然科学基金-区域创新发展联合基金重点支持项目(U21A20114);河北省自然科学基金项目(E2020209044,E2020209036)。

摘　　要：为了系统研究钢中NbC夹杂粒子的表面特性,从纳观角度出发,利用基于密度泛函理论的第一性原理对NbC低指数面的表面结构与电子结构进行理论计算.研究结果表明:NbC低指数面结构弛豫效应主要发生在表面前三层,C终止(111)面的结构弛豫效果最为显著;NbC低指数面表面稳定性排序为C终止(111)面<(110)面<Nb终止(111)面<(001)面,(001)面的表面能最小,结构稳定性最佳;C终止(111)面上相邻Nb-4d与C-2p轨道之间有效电荷转移量为0.12e,转移量较大且轨道杂化程度较剧烈,产生强烈的极性共价键现象和最大的弛豫幅度.In order to systematically study the surface properties of NbC inclusion particles in steel,from the perspective of nano⁃view,the first principles method based on density functional theory is used to theoretically calculate the surface configuration and electronic structure of the low⁃index surface of NbC.The research results show that the relaxation effect of the low⁃index surface of NbC is mainly occurs in the first three layers of the surface,and the relaxation effect of the C⁃terminated(111)surface is the most significant;the surface stability of the low⁃index surface of NbC is ranked as C⁃terminated(111)surface<(110)surface<Nb⁃terminated(111)surface<(001)surface,the surface energy of(001)surface is the lowest,and the structural stability is the best;the effective charge transfer quantity between the adjacent Nb⁃4d and C⁃2p orbitals on the C⁃terminated(111)surface is 0.12 e,the transfer amount is the largest and the degree of orbital hybridization is intense,resulting in strong polar covalent bond phenomenon and maximum relaxation amplitude.

关 键 词：NbC夹杂粒子 第一性原理 表面弛豫 表面能 电子结构 

分 类 号：TG142.1[一般工业技术—材料科学与工程]