Cr含量对Ti-V-Cr合金结构稳定性及抗腐蚀性影响的电子结构计算  

Electronic Structure Calculation of Influence of Cr Content on Structural Stability and Corrosion Resistance of Ti-V-Cr Alloy

作　　者：刘艳侠[1] 刘晓瑞 陈芳芳 程超 韩宏悦 孙嘉兴[1] LIU Yan-xia;LIU Xiao-rui;CHEN Fang-fang;CHENG Chao;HAN Hong-yue;SUN Jia-xing(College of Physics,Liaoning University,Shenyang 110036,China)

机构地区：[1]辽宁大学物理学院,辽宁沈阳110036

出　　处：《辽宁大学学报（自然科学版）》2020年第3期245-252,共8页Journal of Liaoning University：Natural Sciences Edition

基　　金：辽宁省教育厅基金项目(L2014003)。

摘　　要：在合金体系中添加合金化元素来提高合金体系的抗腐蚀性是科学研究的重要手段之一.首先讨论了不同Cr含量下,Cr原子的分布对合金结构稳定性的影响.在此基础上,通过计算不同Cr含量的Ti-V-Cr合金体系的内聚能和形成能、费米能级和态密度,从电子层次分析Cr含量对Ti-V-Cr合金体系抗腐蚀性的影响.结果表明:随着合金体系Cr含量的增加,合金体系的内聚能升高,表明合金体系结构稳定性在降低;形成能均为负值,表明合金都稳定存在.态密度的研究表明,随着Cr含量的增加,赝能隙逐渐消失,合金体系中相邻原子间的成键作用减弱,合金体系的结构稳定性随着Cr含量的增加而降低,与内聚能的计算结果一致.态密度的研究还表明,随着Cr含量的增加,合金体系的费米能级在降低,费米能级处的总态密度值明显减小,并且态密度最大值向低能级方向移动,合金体系失电子能力减弱,有利于提高合金体系的抗腐蚀性.Adding alloying elements to the alloy system to improve the corrosion resistance of the alloy system is one of the important means of scientific research. In this paper, the effect of Cr atom distribution on the structural stability of the alloy was discussed. On this basis, the influence of Cr content on corrosion resistance of Ti-V-Cr alloy system was analyzed from the perspective of electronic level by calculating the cohesive energy and formation energy,Fermi energy level and state density of Ti-V-Cr alloy system with different Cr content. The results show that with the increase of Cr content of alloy system, the cohesive energy of alloy system increases, indicating that the structure stability of alloy system is decreasing. The forming energies are all negative,indicating that the alloys are stable. The study of state density shows that with the increase of Cr content, the pseudogap gradually disappears,and the bonding between adjacent atoms in the alloy system becomes weaker,and the structure stability of the alloy system decreases with the increase of Cr content,which is consistent with the calculated results of cohesive energy. State density studies also show that with the increase of Cr content, the Fermi energy level of the alloy system decreases, the total state density at the Fermi energy level decreases significantly,and the maximum state density moves to the low energy level direction, the loss of electrons of the alloy system is weakened,which is beneficial to the corrosion resistance of the alloy system.

关 键 词：第一原理 电子结构 Ti-V-Cr合金 腐蚀机理 

分 类 号：O469[理学—凝聚态物理]