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.
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页码：46 / 52
页数：7
相关论文
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 [J].
Cao, Xinrui ;
Li, Yunsong ;
Cheng, Xuan ;
Zhang, Ying .
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 [J].
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. .
JOURNAL OF PHYSICS-CONDENSED MATTER, 2009, 21 (39)
[6]   Structure of chemically derived mono- and few-atomic-layer boron nitride sheets [J].
Han, Wei-Qiang ;
Wu, Lijun ;
Zhu, Yimei ;
Watanabe, Kenji ;
Taniguchi, Takashi .
APPLIED PHYSICS LETTERS, 2008, 93 (22)
[7]   Elastic, Electronic, and Optical Properties of Two-Dimensional Graphyne Sheet [J].
Kang, Jun ;
Li, Jingbo ;
Wu, Fengmin ;
Li, Shu-Shen ;
Xia, Jian-Bai .
JOURNAL OF PHYSICAL CHEMISTRY C, 2011, 115 (42) :20466-20470
[8]   Graphene: carbon in two dimensions [J].
Katsnelson, Mikhail I. .
MATERIALS TODAY, 2007, 10 (1-2) :20-27
[9]   Strain-Induced Conductance Modulation in Graphene Grain Boundary [J].
Kumar, S. Bala ;
Guo, Jing .
NANO LETTERS, 2012, 12 (03) :1362-1366
[10]   Highly Stretchable Piezoelectric-Pyroelectric Hybrid Nanogenerator [J].
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 .
ADVANCED MATERIALS, 2014, 26 (05) :765-769
1234