Adsorption of boron and its relationship with morphologies of TiC

First-principle calculations were performed to study the adsorption of boron and its relationship with the morphologies of Ti C.It is found that although the adsorption of boron on all the low-index Ti C crystal planes is thermally favorable,it will be adsorbed more easily by C-terminated {111} and...

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Bibliographic Details
Published in:Rare metals 2016-09, Vol.35 (9), p.705-710
Main Authors: Ding, Hai-Min, Fan, Xiao-Liang, Zhang, Xin-Chun, Zheng, Ze-You
Format: Article
Language:English
Subjects:
Adsorption
and
Biomaterials
Boron
C
Adsorption
Surfaces
calculations
Chemistry and Materials Science
Crystals
Diffusion
Energy
interfaces
First-principle
Materials Engineering
Materials Science
Mathematical analysis
Metallic Materials
Morphology
Nanoscale Science and Technology
Physical Chemistry
Planes
Titanium carbide
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Summary:First-principle calculations were performed to study the adsorption of boron and its relationship with the morphologies of Ti C.It is found that although the adsorption of boron on all the low-index Ti C crystal planes is thermally favorable,it will be adsorbed more easily by C-terminated {111} and {011} planes,while less possible to be adsorbed by {001}.The study of the formation of B–B clusters indicates that the distribution of boron adatoms on C-terminated(111) and {011} planes will be more uniform,and the diffusion of the adatom further confirms the above results.According to the geometry relationship and growth rate of different crystal planes,it is deduced that the adsorption of boron on Ti C will seriously impede the growth of {111} and {011} planes,which can make Ti C grow into hexagonal platelets.
ISSN:1001-0521
1867-7185
DOI:10.1007/s12598-014-0379-z