Mechanical properties of two-dimensional graphyne sheet, analogous system of BN sheet and graphyne-like BN sheet

被引：50

作者：

Asadpour, M. ^{[1
]}

Malakpour, S. ^{[2
]}

Faghihnasiri, M. ^{[3
,4
]}

Taghipour, B. ^{[1
]}

机构：

[1] KN Toosi Univ Technol, Dept Phys, Tehran, Iran

[2] Univ Guilan, Dept Mech Engn, Rasht, Iran

[3] Islamic Azad Univ, Dept Phys, Cent Tehran Branch, Young Researchers Club & Elite, Tehran, Iran

[4] Shahrood Univ, Dept Phys, Shahrood, Iran

来源：

SOLID STATE COMMUNICATIONS | 2015年 / 212卷

关键词：

Graphyne; Density functional theory; Elastic-plastic regions; In-plane stiffness; GENERALIZED GRADIENT APPROXIMATION; LITHIUM ION BATTERIES; STRAIN SENSOR; BORON-NITRIDE; GRAPHENE; CARBON; PRESSURE; CAPACITY; FILMS;

D O I：

10.1016/j.ssc.2015.02.005

中图分类号：

O469 [凝聚态物理学];

学科分类号：

070205 ;

摘要：

In this paper, the mechanical properties of two-dimensional structures of gamma graphyne and analogous system of BN sheet (BN-yne) and also the graphyne-like BN sheet, such as In-plane stiffness, Bulk and Shear moduli and Poisson's ratio were studied. Also, elastic constants of three aforementioned nanosheets were investigated utilizing the Energy-Strain relationship. All the calculations were performed based on density functional theory (DFT) within the generalized gradient approximation (GGA) framework and the obtained results indicated that the magnitudes of stiffness. Bulk and Shear moduli of pure graphyne were higher than that of the other two structures. The observations, considering the electron density of atoms, showed that stiffness increased as the atomic bonds got stronger. Calculation of Poisson's ratio showed that BN-yne had the maximum value. (C) 2015 Elsevier Ltd. All rights reserved.

引用

页码：46 / 52

页数：7

共 34 条

[1] Ansari R, 2013, J NANOTECHNOL ENG ME, V4
[2] Cai L., 2013, SCI REP, V3
[3] Structural analogues of graphyne family: New types of boron nitride sheets with wide band gap and strong UV absorption
Cao, Xinrui
Li, Yunsong
Cheng, Xuan
Zhang, Ying
[J]. CHEMICAL PHYSICS LETTERS, 2011, 502 (4-6) : 217 - 221
[4] Ci L, 2010, NAT MATER, V9, P430, DOI [10.1038/nmat2711, 10.1038/NMAT2711]
[5] QUANTUM ESPRESSO: a modular and open-source software project for quantum simulations of materials
Giannozzi, Paolo
Baroni, Stefano
Bonini, Nicola
Calandra, Matteo
Car, Roberto
Cavazzoni, Carlo
Ceresoli, Davide
Chiarotti, Guido L.
Cococcioni, Matteo
Dabo, Ismaila
Dal Corso, Andrea
de Gironcoli, Stefano
Fabris, Stefano
Fratesi, Guido
Gebauer, Ralph
Gerstmann, Uwe
Gougoussis, Christos
Kokalj, Anton
Lazzeri, Michele
Martin-Samos, Layla
Marzari, Nicola
Mauri, Francesco
Mazzarello, Riccardo
Paolini, Stefano
Pasquarello, Alfredo
Paulatto, Lorenzo
Sbraccia, Carlo
Scandolo, Sandro
Sclauzero, Gabriele
Seitsonen, Ari P.
Smogunov, Alexander
Umari, Paolo
Wentzcovitch, Renata M.
[J]. JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)
[6] Structure of chemically derived mono- and few-atomic-layer boron nitride sheets
Han, Wei-Qiang
Wu, Lijun
Zhu, Yimei
Watanabe, Kenji
Taniguchi, Takashi
[J]. APPLIED PHYSICS LETTERS, 2008, 93 (22)
[7] Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet
Kang, Jun
Li, Jingbo
Wu, Fengmin
Li, Shu-Shen
Xia, Jian-Bai
[J]. JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (42) : 20466 - 20470
[8] Graphene: carbon in two dimensions
Katsnelson, Mikhail I.
[J]. MATERIALS TODAY, 2007, 10 (1-2) : 20 - 27
[9] Strain-Induced Conductance Modulation in Graphene Grain Boundary
Kumar, S. Bala
Guo, Jing
[J]. NANO LETTERS, 2012, 12 (03) : 1362 - 1366
[10] Highly Stretchable Piezoelectric-Pyroelectric Hybrid Nanogenerator
Lee, Ju-Hyuck
Lee, Keun Young
Gupta, Manoj Kumar
Kim, Tae Yun
Lee, Dae-Yeong
Oh, Junho
Ryu, Changkook
Yoo, Won Jong
Kang, Chong-Yun
Yoon, Seok-Jin
Yoo, Ji-Beom
Kim, Sang-Woo
[J]. ADVANCED MATERIALS, 2014, 26 (05) : 765 - 769

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