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Bonding characteristic and electronic property of TiCxN1−x(001)/TiC(001) interface: A first-principles study

Published online by Cambridge University Press:  17 April 2018

Xingwen Fan ,
Song Wang ,
Xianfeng Yang ,
Guoli Ni ,
Jingyi Zhang  and
Da Li
Xingwen Fan
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Song Wang
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Xianfeng Yang
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Guoli Ni
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
Jingyi Zhang
Affiliation:
Science and Technology on Advanced Functional Composites Laboratory, Aerospace Research Institute of Materials & Processing Technology, Beijing 100076, China
Da Li*
Affiliation:
College of Material Science and Engineering, Southwest Jiaotong University, Chengdu 610031, China
*
a)Address all correspondence to this author. e-mail: [email protected]
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Abstract

The TiCxN1−x(001)/TiC(001) interface was studied by the first-principles method to provide the theoretical basis for developing TiCxN1−x/TiC coatings. The partial density of state (PDOS), charge density, charge density difference, and Mulliken population analysis were utilized to investigate the bonding nature and the electronic characteristic of the TiC0.25N0.75/TiC interface. The corresponding results indicate that the bonding nature at the interface is ionic and covalent characteristics, which also exist in bulk materials. The extreme similarity of PDOS among interfacial C, N, and Ti atoms and their bulk counterparts reveals that the electronic structure transition at the interface is smooth. The results of Mulliken population analysis and plots of charge density and charge density difference demonstrate that the charge increased for C in the TiC side is less than that for N in the TiC0.25N0.75 side, which reveals that the ionic bond in TiC0.25N0.75 is stronger than that in TiC. Therefore, TiC0.25N0.75 coating can be an alternative choice to combine with TiC coating in the actual production process of multilayer coatings.

Keywords

first-principles calculationsTiCxN1−x/TiC multilayer coatingselectronic propertybonding characteristicinterface structure
Type
Article
Information
Journal of Materials Research , Volume 33 , Issue 11 , 13 June 2018 , pp. 1650 - 1658
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Copyright
Copyright © Materials Research Society 2018 

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Footnotes

b)

These authors contributed equally to this work.

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