六方密排金属晶格振动的改进分析型嵌入原子法研究

doi:10.11896/cldb.19090168

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Abstract In harmonic approximation, the phonon dispersion curves for HCP metals beryllium, magnesium and zirconium along the symmetry directions ΓK, KM, ΓM and ΓA were simulated, and the polarization vectors of the vibration states at five different symmetry points were calculated by the modified analytical embedded atom method. And then the vibration characteristics of atoms were discussed. The results showed that the phonon dispersion curves of the metals beryllium, magnesium and zirconium were very similar, but the frequency values were different. The metals had six independent dispersion curves along ΓK, KM and ΓM symmetry directions, and each wave vector corresponded to six vibration states. There were four independent dispersion curves along ΓA direction, and the OT dispersion curve was degenerate from the OT₁ and OT₂ dispersion curves. Considered same wave vector, the vibration state OT₁ were completely polarized in the X direction, and the vibration state OT₂ were completely polarized in the Y direction, which belong to two different vibration modes. Similar situations also occured in the AT dispersion curve.

Key words： phonon dispersion curve vibration state polarization vector modified analytical embedded atom method

Published: 02 December 2020

CLC number:

O484.4

Fund:This work was financially supported by the National Natural Science Foundation Youth Fund of China (61405151) and the Doctoral Research Startup Fund of Xi'an Polytechnic University (BS201938).

About author:: Xiaojun Zhangreceived his Ph.D. degree in condensed matter physics from Northwestern Polytechnical University in 2018. He is currently an associate professor in Xi'an Polytechnic University. And he is focusing on the research of lattice vibration for low dimensional material and electric migration characteristics of two-dimensional thin film.

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	ZHANG Xiaojun
	WANG Anxiang
	YAN Xiang'an
	CHENG Pengfei

Cite this article:

ZHANG Xiaojun,WANG Anxiang,YAN Xiang'an, et al. Study of Lattice Vibration for HCP Metals by Modified Analytical Embedded Atom Method[J]. Materials Reports, 2020, 34(22): 22148-22153.

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http://www.mater-rep.com/EN/10.11896/cldb.19090168 OR http://www.mater-rep.com/EN/Y2020/V34/I22/22148

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