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Light impurity effects on the electronic structure in TiAl
H. L. Dang; C. Y. Wang; T. Yu
2006
Source PublicationJournal of Physics-Condensed Matter
ISSN0953-8984
Volume18Issue:39Pages:8803-8815
AbstractBy using first-principles DMol and the discrete-variational method (DVM) based on density functional theory, we investigated the effect of some light impurities, H, B, C, N and O, on the electronic structure of their corresponding different impurity-doped systems in gamma-TiAl. The impurity formation energy, Mulliken occupation, bond order and charge density difference have been calculated to study the impurity-induced changes in the energetics and electronic structure. According to the impurity formation energy, it is found that the impurities energetically prefer to occupy the Ti-rich octahedron interstitial sites in the order H < B < O < N < C. Charge transfer suggests that the effect of the impurities is localized and the bond order as well as charge density difference results show that B, C and N are beneficial for the ductility of TiAl, while H and O are not.
description.departmentcent iron & steel res inst, beijing 100081, peoples r china. tsing hua univ, dept phys, beijing 100084, peoples r china. int ctr mat phys, acad, shenyang 110016, peoples r china.;dang, hl (reprint author), cent iron & steel res inst, beijing 100081, peoples r china;hongli_dang@163.com
KeywordMechanical-properties Intermetallic Compound Base Alloys Ductility Molecules Nitrogen Purity Carbon Ni3al Boron
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Document Type期刊论文
Identifierhttp://ir.imr.ac.cn/handle/321006/34168
Collection中国科学院金属研究所
Recommended Citation
GB/T 7714
H. L. Dang,C. Y. Wang,T. Yu. Light impurity effects on the electronic structure in TiAl[J]. Journal of Physics-Condensed Matter,2006,18(39):8803-8815.
APA H. L. Dang,C. Y. Wang,&T. Yu.(2006).Light impurity effects on the electronic structure in TiAl.Journal of Physics-Condensed Matter,18(39),8803-8815.
MLA H. L. Dang,et al."Light impurity effects on the electronic structure in TiAl".Journal of Physics-Condensed Matter 18.39(2006):8803-8815.
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