Senying LIU
,
Rongze HU
,
Dongliang ZHAO and Chongyu WANG(Central Iron and Steel Research Institute
,
Beijing
,
100081
,
China)(To whom correspondence should be addressed)Ping LUO(National Research Cent or Certified Materials
,
Beijing
,
100013
,
China)Zhongjie P
材料科学技术（英文）
By use of self-consistent field Xα scattered-wave (SCF-Xα-SW) method, the electronic structure was calculated for four models of Ti4Al14X (X=Al, Fe, Ni and Cu) clusters. The Ti4Al14X cluster was developed based on L12 Al3Ti-base intermetallic compound. The results are presented using the density of states (DOS) and one-electron properties, such as relative binding tendency between the atom and the model cluster, and hybrid bonding tendency between the alloying element and the host atoms. By comparing the four models of Ti4Al14X cluster, the effect of the Fe, Ni or Cu atom on the physical properties of Al3Ti-based L12 intermetallic compounds is analyzed. The results indicate that the addition of the Fe, Ni or Cu atom intensifies the relative binding tendency between Ti atom and Ti4Al14X cluster. It was found that the Fermi level (EF) lies in a maximum in the DOS for Ti4Al14Al cluster; on the contrary, the EF comes near a minimum tn the DOS for Ti4Al14X (X=Fe, Ni and Cu) cluster. Thus the L12 crystal structure for binary Al3Ti alloy is unstable, and the addition of the Fe, Ni or Cu atom to Al3Ti is benefical to stabilize L12 crystal structure. The calculation also shows that the Fe, Ni or Cu atom strengthens the hybrid bonding tendency between the central atom and the host atoms for Ti4Al14X cluster and thereby may lead to the constriction of the lattice of Al3Ti-base intermetallic compounds.
关键词:
刘幼平
,
王丹
,
左景伊
腐蚀学报（英文）
用电位/pH图解释Ⅰ~-对闭塞电池腐蚀的抑制作用及机理刘幼平,王丹,左景伊(北京化工学院应用化学系,北京100013)发表于《北京化工学院学报》,1991;18(3):63.获中国腐蚀与防护学会第三届全国青年腐蚀科技论文讲评会优秀奖刘幼平,男,副教授,中国腐蚀与防护学会青年工作委员会委员.1965年出生,7”2年就学北京化工学院,获硕士学位,并留校工作.从事局部腐蚀和应力腐蚀破裂机理及防护方法的研究,两次获国家教育委员会科技进步奖门则8年....
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