| ELECTROMAGNETISM, OPTICS, ACOUSTICS, HEAT TRANSFER, CLASSICAL MECHANICS, AND FLUID DYNAMICS |
Prev
Next
|
|
|
Phonon dispersion relations of crystalline solids based on LAMMPS package |
| Zhiyong Wei(魏志勇)1,†, Tianhang Qi(戚天航)1, Weiyu Chen(陈伟宇)2, and Yunfei Chen(陈云飞)1 |
1 Jiangsu Key Laboratory for Design & Manufacture of Micro/Nano Biomedical Instruments and School of Mechanical Engineering, Southeast University, Nanjing 211189, China;
2 College of Mechanical and Electronic Engineering, Nanjing Forestry University, Nanjing 210037, China |
|
|
|
|
Abstract The phonon dispersion relations of crystalline solids play an important role in determining the mechanical and thermal properties of materials. The phonon dispersion relation, as well as the vibrational density of states, is also often used as an indicator of variation of lattice thermal conductivity with the external stress, defects, etc. In this study, a simple and fast tool is proposed to acquire the phonon dispersion relation of crystalline solids based on the LAMMPS package. The theoretical details for the calculation of the phonon dispersion relation are derived mathematically and the computational flow chart is present. The tool is first used to calculate the phonon dispersion relation of graphene with two atoms in the unit cell. Then, the phonon dispersions corresponding to several potentials or force fields, which are commonly used in the LAMMPS package to modeling the graphene, are obtained to compare with that from the DFT calculation. They are further extended to evaluate the accuracy of the used potentials before the molecular dynamics simulation. The tool is also used to calculate the phonon dispersion relation of superlattice structures that contains more than one hundred of atoms in the unit cell, which predicts the phonon band gaps along the cross-plane direction. Since the phonon dispersion relation plays an important role in the physical properties of condensed matter, the proposed tool for the calculation of the phonon dispersion relation is of great significance for predicting and explaining the mechanical and thermal properties of crystalline solids.
|
Received: 23 February 2021
Revised: 20 March 2021
Accepted manuscript online: 05 April 2021
|
|
PACS:
|
43.35.+d
|
(Ultrasonics, quantum acoustics, and physical effects of sound)
|
| |
62.60.+v
|
(Acoustical properties of liquids)
|
| |
63.20.-e
|
(Phonons in crystal lattices)
|
|
| Fund: Project supported by the National Key R&D Program of China (Grant No. 2017YFB0406000) and the Southeast University “Zhongying Young Scholars” Project. |
Corresponding Authors:
Zhiyong Wei
E-mail: zywei@seu.edu.cn
|
Cite this article:
Zhiyong Wei(魏志勇), Tianhang Qi(戚天航), Weiyu Chen(陈伟宇), and Yunfei Chen(陈云飞) Phonon dispersion relations of crystalline solids based on LAMMPS package 2021 Chin. Phys. B 30 114301
|
[1] Zhang Z W, Ouyang Y L, Cheng Y, Chen J, Li N B and Zhang G 2020 Phys. Rep. 860 1
[2] Zhang X J, Chen C L and Feng F L 2013 Chin. Phys. B 22 096301
[3] Wei Z Y, Yang J K, Bi K D and Chen Y F 2014 J. Appl. Phys. 116 153503
[4] Qiu B and Ruan X L 2012 Appl. Phys. Lett. 100 193101
[5] Ghosh S, Bao W Z, Nika D L, Subrina S, Pokatilov E P, Lau C N and Balandin A A 2010 Nat. Mater. 9 555
[6] Wei Z Y, Yang Z, Liu M, Wu H L, Chen Y F and Yang F 2020 J. Appl. Phys. 127 055105
[7] Swartz E T and Pohl R O 1989 Rev. Mod. Phys. 61 605
[8] Chen J, Zhang G and Li B W 2009 Appl. Phys. Lett. 95 073117
[9] Auld B A 1973 Acoustic Fields and Waves in Solids (New York: John Wiley & Sons) pp. 57-100
[10] Zhang Z W, Ouyang Y L, Guo Y Y, Nakayama T, Nomura M, Volz S and Chen J 2020 Phys. Rev. B 102 195302
[11] Zhang Z W, Chen J and Li B W 2017 Nanoscale 9 14208
[12] Wei Z Y, Yang J K, Bi K D and Chen Y F 2015 J. Appl. Phys. 118 155103
[13] Born M and Huang K 1954 Dynamical Theory of Crystal Lattices (Oxford: Clarendon) pp. 223-225
[14] Wei Z Y, Wehmeyer G, Dames C and Chen Y F 2016 Nanoscale 8 16612
[15] Koukaras E N, Kalosakas G, Galiotis C and Papagelis K 2015 Sci. Rep. 5 12923
[16] Gale J D and Rohl A L 2003 Mol. Simulat. 29 291
[17] Togo A and Tanaka I 2015 Scripta Mater. 108 1
[18] Kresse G and Furthmuller J 1996 Comput. Mater. Sci. 6 15
[19] Giannozzi P, Baroni S and Bonini N 2009 J. Phys.: Condens. Matter 21 395502
[20] Plimpton S 1995 J. Comput. Phys. 117 1
[21] Kong L T 2011 Comput. Phys. Commun. 182 2201
[22] Esfarjani K and Stokes H T 2008 Phys. Rev. B 77 144112
[23] Lindsay L and Broido D A 2010 Phys. Rev. B 81 205441
[24] Stuart S J, Tutein A B and Harrison J A 2000 J. Chem. Phys. 112 6472
[25] Chenoweth K, Van Duin A C T and Goddard W A 2008 J. Phys. Chem. A 112 1040
[26] Sun H, Mumby S J, Maple J R and Hagler A T 1994 J. Am. Chem. Soc. 116 2978
[27] Wei Z Y, Yang F, Bi K D, Yang J K and Chen Y F 2017 Carbon 113 212
[28] Wang Y, Zhan H F, Xiang Y, Yang C, Wang C M and Zhang Y Y 2015 J. Phys. Chem. C 119 12731
[29] Stillinger F H and Weber T A 1985 Phys. Rev. B 31 5262
[30] Zhang W, Fisher T S and Mingo N 2007 Numer. Heat. Trans. B Fund. 51 333 |
| No Suggested Reading articles found! |
|
|
Viewed |
|
|
|
Full text
|
|
|
|
|
Abstract
|
|
|
|
|
Cited |
|
|
|
|
Altmetric
|
|
blogs
Facebook pages
Wikipedia page
Google+ users
|
Online attention
Altmetric calculates a score based on the online attention an article receives. Each coloured thread in the circle represents a different type of online attention. The number in the centre is the Altmetric score. Social media and mainstream news media are the main sources that calculate the score. Reference managers such as Mendeley are also tracked but do not contribute to the score. Older articles often score higher because they have had more time to get noticed. To account for this, Altmetric has included the context data for other articles of a similar age.
View more on Altmetrics
|
|
|
