Thermodynamics, core-level spectroscopy, morphology, and work function study of different TiCl sub(3) crystalline phases: A theoretical approach

Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, the thermodynamics, core-level spectroscopy, morphology, and work function of TiCl sub(3) with three different crystalline phases ([alpha...

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Bibliographic Details
Published in:Journal of alloys and compounds 2014-07, Vol.602, p.66-71
Main Authors: Guo, Lei, Li, Wenpo, Feng, Wenjiang, Zhang, Zhipeng, Zhang, Shengtao
Format: Article
Language:English
Subjects:
Asymptotic properties
Computation
Crystal structure
Mathematical models
Phases
Spectroscopy
Thermodynamics
Work functions
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Summary:Computer simulation has been widely applied in many research fields owing to its superiority in revealing an insight understanding of the phenomena. In this work, the thermodynamics, core-level spectroscopy, morphology, and work function of TiCl sub(3) with three different crystalline phases ([alpha], [beta], and [gamma]) have been comprehensively computed employing the Materials Studio package. Our computational DFT-D approach gives a structural description of the TiCl sub(3) phases in good agreement with experiment. The core-level spectroscopy confirmed that [alpha], [beta], and [gamma] modifications for TiCl sub(3) have lightly affected on the valences of the constitutional elements. A series of possible growth faces (hkl) were deduced using the classic Bravais-Friedel-Donnay-Harker (BFDFI) model. We conclude that the sequence of work function for (001) surface was [alpha] > [beta] [asymptotically =] [gamma].
ISSN:0925-8388
DOI:10.1016/j.jallcom.2014.03.001