物理学报Issue(2)：1-6,6.DOI:10.7498/aps.64.026602
C，N，O原子在金属V中扩散行为的第一性原理计算∗
First-principles calculations of the diffusion b ehaviors of C, N and O atoms in V metal
摘要
Abstract
Based on the density functional theory, the diffusion behaviors of C, N and O atoms in V metal are studied by using the first-principles calculation method. Firstly, the site occupations of C, N and O atoms in the interstitials of the bcc V lattice are discussed. The interactions of interstitial C, N and O atoms with V lattice are analyzed, and the influence of the electronic structure on the interaction is explored. The study results show that C, N and O atoms are more stable in octahedral interstice of V metal, and a relatively strong bonding interaction is formed between their 2p-electron and the 3d-electron of V metal. The diffusion barriers of C, N and O atoms are 0.89 eV, 1.26 eV and 0.98 eV, respectively. Thus, the expressions of their diffusion coefficients are obtained. Finally, the diffusion coefficients of C, N and O atoms are compared by the Arrhenius plot. Their diffusion coefficients are calculated at 500–1100 K, and the calculation results are consistent with experimental values.关键词
金属V/第一性原理/电子结构/扩散系数Key words
V metal/first-principles/electronic structure/diffusion coefficient引用本文复制引用
杨彪,王丽阁,易勇,王恩泽,彭丽霞..C，N，O原子在金属V中扩散行为的第一性原理计算∗[J].物理学报,2015,(2):1-6,6.基金项目
国防基础科研项目(批准号：B1520133006)和四川省非金属复合与功能材料重点实验室-省部共建国家重点实验室培育基地开放基金(批准号:14zxfk04)资助的课题.@@@@* Project supported by the National Defense Basic Scientific Research Program of China (Grant No. B1520133006) and the Foundation of State Key Laboratory Cultivation Base for Nonmetal Composites and Functional Materials, China (Grant No.14zxfk04) （批准号：B1520133006）
