First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM=Ti, Zr and Hf)

Li H.; Zhang L.; Zeng Q.Ren H.Guan K.Liu Q.Cheng L.

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First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM=Ti, Zr and Hf)

机译：First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM=Ti, Zr and Hf)

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摘要

The structural, vibrational, phonon and thermodynamic properties of TiC, ZrC and HfC have been investigated by first-principles calculations using the plane-wave pseudopotential method. The NaCl-type FCC structures are optimized and confirmed to be dynamically stable for these compounds. The vibrational modes at the Γ point are analyzed using group theory for the studied carbides. The lattice dynamical results regarding the phonon dispersion curves, phonon density of states and thermodynamic properties are reported within the framework of density functional perturbation theory. It is shown that these compounds exhibit similar but slightly different behaviors for the phonon related properties, which is expected because the transition metal atoms are in the same IVb group. The present calculation results compare satisfactorily to experimental and existing literature results.

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《Solid State Communications》 |2010年第1期|61-66|共6页
作者
Li H.; Zhang L.; Zeng Q.Ren H.Guan K.Liu Q.Cheng L.;
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作者单位

National Key Laboratory of Thermostructure Composite Materials, Northwestern Polytechnical University, West Youyi Rd., No. 127, Xi'an, Shaanxi 710072, China;

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正文语种英语
中图分类固体物理学;
关键词
A. Transition metal carbides; D. Phonons; D. Thermodynamic properties; E. First-principles;

First-principles study of the structural, vibrational, phonon and thermodynamic properties of transition metal carbides TMC (TM=Ti, Zr and Hf)

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