硅钢中Si原子对C原子扩散过程影响的第一性原理研究  

First principles study of the effect of Si atom on C atom diffusion process in silicon steel

作　　者：李存旺 苏福永 赵千龙 李斌 范光炎 LI Cunwang;SU Fuyong;ZHAO Qianlong;LI Bin;FAN Guangyan(School of Energy and Environmental Engineering,University of Science and Technology Beijing,Beijing 100083,China)

机构地区：[1]北京科技大学能源与环境工程学院,北京100083

出　　处：《中南大学学报（自然科学版）》2023年第10期3886-3894,共9页Journal of Central South University:Science and Technology

基　　金：国家自然科学基金资助项目(51706017)。

摘　　要：使用基于密度泛函理论的第一性原理计算法探究硅钢内部C原子的扩散特性。首先,建立2×2×2的硅钢晶胞;其次,由过渡态搜索(CI-NEB)方法确定C原子在硅钢晶胞中的扩散方式,即C原子通过在第一邻近(Ⅰ)八面体间隙位置之间连续跳跃完成自身扩散;最后,通过设置不同C原子的扩散路径,计算得出C原子扩散激活能及扩散系数。研究结果表明:在硅钢中C原子的占位为八面体间隙位置,硅钢中的硅元素可以减小C原子的扩散激活能,增大C原子扩散系数,使得C原子在铁基合金中更容易发生扩散。综上可知,运用第一性原理探究合金中原子相互作用及扩散特性是准确且可行的。The first principles calculation method based on density functional theory was used to investigate the diffusion characteristics of C atom in silicon steel.Firstly,a 2×2×2 silicon steel cell was established.Secondly,the diffusion mode of C atom in the silicon steel cell was determined by the transition state search(CI-NEB)method,and the self-diffusion was completed by continuous hopping between the first adjacent(Ⅰ)octahedral gap positions.Finally,by setting the diffusion paths of different C atoms,the activation energy and diffusion coefficient of C atoms were calculated.The results show that the C atom occupies the octahedral interstitial position in silicon steel,and the silicon element in silicon steel can reduce the diffusion activation energy of C atom,increase the diffusion coefficient of C atom,and make C atom diffusion easier in iron based alloy.To sum up,it is accurate to use the first principles to investigate the atomic interaction and diffusion characteristics in alloys.

关 键 词：第一性原理 原子扩散 扩散激活能 硅钢 

分 类 号：TG151[金属学及工艺—热处理]